------- NiO.scf0 -------- --------- :ITE012: 12. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.36683E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.51411E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1275809E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1275809E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7911739E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7911739E-03 :DEN : DENSITY INTEGRAL = -1368.71365537 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.39723 -2.39723 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50476 -2.39723 -1.10754 v5,v5c,v5x -3.50476 -2.39723 -1.10754 :VZERY:v0,v0c,v0x -0.81591 0.00000 -0.81591 v5,v5c,v5x -0.81591 0.00000 -0.81591 :VZERX:v0,v0c,v0x -0.81591 0.00000 -0.81591 v5,v5c,v5x -0.81591 0.00000 -0.81591 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.1830 E(BOTTOM)= -4.245 E(TOP)= -4.121 1 2 184 LOCAL ORBITAL :E2_0001: E( 2)= 0.3530 E(BOTTOM)= 0.040 E(TOP)= 0.666 0 1 138 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)= -0.9041 E(BOTTOM)= -1.691 E(TOP)= -0.117 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1686867 -4.1686867 -4.1686867 -1.0027691 0.2665619 :EIG00006: 0.2665619 0.2665619 0.3608534 0.3608534 0.3608534 :EIG00011: 0.3845445 0.3845445 0.6060407 1.8001328 1.9179838 :EIG00016: 1.9179838 1.9179838 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.035974 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2044 6.1950 7.5996 0.0293 0.0000 0.0000 0.0000 2.0272 5.5723 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: 0.0271 -0.8283 6.0102 -4.1546 1.3111 -0.0463 0.0040 -0.8371 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1774 0.3993 0.1849 0.4018 6.2885 0.2352 0.0253 0.3804 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.121717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7530 4.3186 0.0377 0.0092 0.0000 0.0000 0.0000 0.0145 0.0232 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: 1.6989 -0.9169 0.0386 -0.1684 0.0015 -1.5746 0.0017 -0.6986 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0540 0.4297 4.2800 0.4081 0.0362 0.2874 0.0075 0.2515 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.953287 :SUM : SUM OF EIGENVALUES = -22.895687490 :XSUM : SUM OF EIGENVALUES = -28.839436633 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 273.150476828 Phidc= 579.252279945 Eimp-TrlogGimp= -266.759444964 Tr(Sigma*G)/2-Phidc= -306.101803117 = 69.6686812843 sum_i Sigma_oo(i)*n(i)/2= 278.374137063 *n/2= 280.833280965 :EORB -22.4980695353 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.372396288 Ry :2S 001: 2S -71.038716725 Ry :2PP001: 2P* -61.824720198 Ry :2P 001: 2P -60.539395910 Ry :3S 001: 3S -7.079092563 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.798531010 Ry :WARNING: K-list has changed ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99852523 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.875666 0.000000 19932.088292 19936.963958 :RTO002: 2 15.351737 0.000000 304.073938 319.425675 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.7954366 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.0344992 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.1217170 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.95165 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7898904 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.4367795 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.7733302 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.4716808 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.4029803 :DIS : CHARGE DISTANCE ( 0.4716808 for atom 1 spin 1) 0.4373306 :BIG check (qbig,qrms,qtot) 0.157D+00 0.310D+00 0.437D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.255246053425262E-004 2 :PLANE: INTERSTITIAL TOTAL 4.11082 DISTAN 0.545D+00 % :CHARG: CLM CHARGE TOTAL 2.90634 DISTAN 0.343D+01 % :REDuction and DMIX in Broyd: 0.5170 0.1034 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7912377 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.4267225 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.7820399 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.49190960 ------- NiO.scf0 -------- --------- :ITE013: 13. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.36633E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.51614E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1284763E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1284763E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7858144E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7858144E-03 :DEN : DENSITY INTEGRAL = -1368.45196737 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.39910 -2.39910 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50648 -2.39910 -1.10738 v5,v5c,v5x -3.50648 -2.39910 -1.10738 :VZERY:v0,v0c,v0x -0.81607 0.00000 -0.81607 v5,v5c,v5x -0.81607 0.00000 -0.81607 :VZERX:v0,v0c,v0x -0.81607 0.00000 -0.81607 v5,v5c,v5x -0.81607 0.00000 -0.81607 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.1939 E(BOTTOM)= -4.256 E(TOP)= -4.132 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.3438 E(BOTTOM)= 0.032 E(TOP)= 0.656 0 1 135 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)= -0.8966 E(BOTTOM)= -1.685 E(TOP)= -0.108 1 2 175 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1796569 -4.1796569 -4.1796569 -0.9971861 0.2733148 :EIG00006: 0.2733148 0.2733148 0.3523684 0.3523684 0.3523684 :EIG00011: 0.3756402 0.3756402 0.6075161 1.8003221 1.9168131 :EIG00016: 1.9168131 1.9168131 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.076422 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2070 6.1974 7.6351 0.0294 0.0000 0.0000 0.0000 2.0549 5.5802 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: 0.0276 -0.8172 6.0105 -4.1654 1.2367 -0.0462 0.0040 -0.8339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1794 0.3908 0.1868 0.3941 6.3983 0.2331 0.0254 0.3735 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 6.103228 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7516 4.3019 0.0373 0.0091 0.0000 0.0000 0.0000 0.0145 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: 1.6967 -0.9106 0.0388 -0.1653 0.0014 -1.6459 0.0016 -0.7220 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0550 0.4221 4.2631 0.4001 0.0359 0.2877 0.0075 0.2505 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.977619 :SUM : SUM OF EIGENVALUES = -22.978666803 :XSUM : SUM OF EIGENVALUES = -28.980050265 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 273.150476828 Phidc= 579.252279945 Eimp-TrlogGimp= -266.759444964 Tr(Sigma*G)/2-Phidc= -306.101803117 = 69.6686812843 sum_i Sigma_oo(i)*n(i)/2= 278.374137063 *n/2= 280.833280965 :EORB -22.4980695353 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.389745547 Ry :2S 001: 2S -71.055446340 Ry :2PP001: 2P* -61.841618655 Ry :2P 001: 2P -60.556276242 Ry :3S 001: 3S -7.090484459 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.783647123 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99853274 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.942441 0.000000 19932.229327 19937.171768 :RTO002: 2 15.316930 0.000000 304.067081 319.384011 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.7980771 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.0749547 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.1032280 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.97626 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7912377 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.4267225 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.7820399 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3901508 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.3653678 :DIS : CHARGE DISTANCE ( 0.3901508 for atom 1 spin 1) 0.3777593 :BIG check (qbig,qrms,qtot) 0.130D+00 0.267D+00 0.378D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.672684776035485E-005 2 :PLANE: INTERSTITIAL TOTAL 4.11646 DISTAN 0.452D+00 % :CHARG: CLM CHARGE TOTAL 2.90639 DISTAN 0.301D+01 % :REDuction and DMIX in Broyd: 0.5698 0.1140 :INFO : Dynamic rescale 0.602D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.285D-01 0.200D+00 0.215D+00 0.285D-01 :DIRM : MEMORY 1/8 RESCALE 6.020 RED 0.877 PRED 1.000 NEXT 0.465 :INFO : DMIXM and Projections 0.285D-01 0.465D+00 :DIRP : |BROYD|= 0.104D+00 |PRATT|= 0.178D-01 ANGLE= 1.3 DEGREES :DIRB : |BROYD|= 0.656D+00 |PRATT|= 0.112D+00 ANGLE= 0.5 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7959754 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.3678866 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.8361380 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47569292 ------- NiO.scf0 -------- --------- :ITE014: 14. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.36241E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.52760E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1343023E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1343023E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7472855E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7472855E-03 :DEN : DENSITY INTEGRAL = -1367.00660916 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40555 -2.40555 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51119 -2.40555 -1.10564 v5,v5c,v5x -3.51119 -2.40555 -1.10564 :VZERY:v0,v0c,v0x -0.81647 0.00000 -0.81647 v5,v5c,v5x -0.81647 0.00000 -0.81647 :VZERX:v0,v0c,v0x -0.81647 0.00000 -0.81647 v5,v5c,v5x -0.81647 0.00000 -0.81647 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2561 E(BOTTOM)= -4.317 E(TOP)= -4.196 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.2906 E(BOTTOM)= -0.013 E(TOP)= 0.594 0 1 132 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)= -0.8522 E(BOTTOM)= -1.649 E(TOP)= -0.056 1 2 177 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2422117 -4.2422117 -4.2422117 -0.9642784 0.3033144 :EIG00006: 0.3033144 0.3033144 0.3134526 0.3134526 0.3134526 :EIG00011: 0.3243761 0.3243761 0.6164024 1.8006984 1.9102689 :EIG00016: 1.9102689 1.9102689 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.303372 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2233 6.2119 7.8311 0.0298 0.0000 0.0000 0.0000 2.2109 5.6201 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: 0.0306 -0.7620 6.0127 -4.2266 0.7235 -0.0608 0.0040 -0.8168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1927 0.3415 0.1992 0.3493 7.1076 0.2183 0.0258 0.3338 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.988355 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7437 4.1971 0.0354 0.0088 0.0000 0.0000 0.0000 0.0147 0.0207 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: 1.6824 -0.8733 0.0357 -0.1664 0.0011 -1.9939 0.0012 -0.9440 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.3800 4.1614 0.3548 0.0343 0.2867 0.0076 0.2405 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.111126 :SUM : SUM OF EIGENVALUES = -23.460749644 :XSUM : SUM OF EIGENVALUES = -29.804473772 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 273.150476828 Phidc= 579.252279945 Eimp-TrlogGimp= -266.759444964 Tr(Sigma*G)/2-Phidc= -306.101803117 = 69.6686812843 sum_i Sigma_oo(i)*n(i)/2= 278.374137063 *n/2= 280.833280965 :EORB -22.4980695353 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.485778405 Ry :2S 001: 2S -71.148678207 Ry :2PP001: 2P* -61.935682796 Ry :2P 001: 2P -60.650250513 Ry :3S 001: 3S -7.155355752 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.694070862 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99857384 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.363377 0.000000 19932.983560 19938.346937 :RTO002: 2 15.108962 0.000000 304.026529 319.135491 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8194082 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.3019460 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9883548 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.10971 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7959754 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.3678866 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.8361380 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1377011 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1412795 :DIS : CHARGE DISTANCE ( 0.1412795 for atom 2 spin 1) 0.1394903 :BIG check (qbig,qrms,qtot) 0.471D-01 0.986D-01 0.139D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.060989317903773E-005 2 :PLANE: INTERSTITIAL TOTAL 4.14126 DISTAN 0.460D+00 % :CHARG: CLM CHARGE TOTAL 2.90684 DISTAN 0.121D+01 % :REDuction and DMIX in Broyd: 0.8566 0.1713 :INFO : Dynamic rescale 0.493D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.570D-01 0.200D+00 0.104D+00 0.570D-01 :DIRM : MEMORY 2/8 RESCALE 4.929 RED 0.420 PRED 0.465 NEXT 0.963 :INFO : DMIXM and Projections 0.570D-01 0.963D+00 :DIRP : |BROYD|= 0.365D-01 |PRATT|= 0.299D-01 ANGLE= 3.3 DEGREES :DIRB : |BROYD|= 0.122D+00 |PRATT|= 0.935D-01 ANGLE= 6.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7901589 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.3619017 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.8479394 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.40556244 ------- NiO.scf0 -------- --------- :ITE015: 15. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.36002E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.52782E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1361822E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1361822E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7347447E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7347447E-03 :DEN : DENSITY INTEGRAL = -1367.03814596 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.39687 -2.39687 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50042 -2.39687 -1.10356 v5,v5c,v5x -3.50042 -2.39687 -1.10356 :VZERY:v0,v0c,v0x -0.81547 0.00000 -0.81547 v5,v5c,v5x -0.81547 0.00000 -0.81547 :VZERX:v0,v0c,v0x -0.81547 0.00000 -0.81547 v5,v5c,v5x -0.81547 0.00000 -0.81547 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2587 E(BOTTOM)= -4.319 E(TOP)= -4.198 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2880 E(BOTTOM)= -0.015 E(TOP)= 0.591 0 1 134 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)= -0.8460 E(BOTTOM)= -1.644 E(TOP)= -0.048 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2448126 -4.2448126 -4.2448126 -0.9600034 0.3007895 :EIG00006: 0.3007895 0.3007895 0.3189376 0.3189376 0.3189376 :EIG00011: 0.3218722 0.3218722 0.6172419 1.7991889 1.9094806 :EIG00016: 1.9094806 1.9094806 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.315846 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2257 6.2140 7.8389 0.0299 0.0000 0.0000 0.0000 2.2176 5.6213 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: 0.0310 -0.7562 6.0129 -4.2290 0.7051 -0.0607 0.0040 -0.8124 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1947 0.3391 0.2011 0.3474 7.1338 0.2191 0.0259 0.3323 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.970013 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7424 4.1801 0.0354 0.0088 0.0000 0.0000 0.0000 0.0147 0.0207 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: 1.6801 -0.8682 0.0355 -0.1664 0.0011 -2.0012 0.0012 -0.9527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0623 0.3783 4.1446 0.3529 0.0343 0.2879 0.0076 0.2412 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.113497 :SUM : SUM OF EIGENVALUES = -23.463179050 :XSUM : SUM OF EIGENVALUES = -29.807970138 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 273.150476828 Phidc= 579.252279945 Eimp-TrlogGimp= -266.759444964 Tr(Sigma*G)/2-Phidc= -306.101803117 = 69.6686812843 sum_i Sigma_oo(i)*n(i)/2= 278.374137063 *n/2= 280.833280965 :EORB -22.4980695353 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.483312444 Ry :2S 001: 2S -71.147784234 Ry :2PP001: 2P* -61.934523802 Ry :2P 001: 2P -60.649118686 Ry :3S 001: 3S -7.157909890 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.680781874 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99857356 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.428305 0.000000 19932.905934 19938.334239 :RTO002: 2 15.073224 0.000000 304.022359 319.095583 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8275318 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.3144198 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9700130 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.11196 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7901589 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.3619017 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.8479394 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1304791 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1069059 :DIS : CHARGE DISTANCE ( 0.1304791 for atom 1 spin 1) 0.1186925 :BIG check (qbig,qrms,qtot) 0.435D-01 0.843D-01 0.119D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.265252581452421E-005 2 :PLANE: INTERSTITIAL TOTAL 4.12613 DISTAN 0.441D+00 % :CHARG: CLM CHARGE TOTAL 2.90720 DISTAN 0.103D+01 % :REDuction and DMIX in Broyd: 0.8887 0.1777 :INFO : Dynamic rescale 0.447D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.664D-01 0.200D+00 0.208D+00 0.664D-01 :DIRM : MEMORY 3/8 RESCALE 4.469 RED 0.858 PRED 0.963 NEXT 0.481 :INFO : DMIXM and Projections 0.664D-01 0.481D+00 :DIRP : |BROYD|= 0.176D+00 |PRATT|= 0.301D-01 ANGLE= 0.9 DEGREES :DIRB : |BROYD|= 0.529D+00 |PRATT|= 0.927D-01 ANGLE= 3.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7615301 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.3459713 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.8924986 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.40449378 ------- NiO.scf0 -------- --------- :ITE016: 16. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.34910E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.52603E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1441382E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1441382E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6769322E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6769322E-03 :DEN : DENSITY INTEGRAL = -1367.50239375 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.35264 -2.35264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.44555 -2.35264 -1.09291 v5,v5c,v5x -3.44555 -2.35264 -1.09291 :VZERY:v0,v0c,v0x -0.81038 0.00000 -0.81038 v5,v5c,v5x -0.81038 0.00000 -0.81038 :VZERX:v0,v0c,v0x -0.81038 0.00000 -0.81038 v5,v5c,v5x -0.81038 0.00000 -0.81038 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2572 E(BOTTOM)= -4.318 E(TOP)= -4.196 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2872 E(BOTTOM)= -0.019 E(TOP)= 0.593 0 1 130 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)= -0.8283 E(BOTTOM)= -1.631 E(TOP)= -0.025 1 2 184 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2432046 -4.2432046 -4.2432046 -0.9483965 0.2997067 :EIG00006: 0.2997067 0.2997067 0.3213597 0.3213597 0.3344313 :EIG00011: 0.3344313 0.3344313 0.6184260 1.7914922 1.9067236 :EIG00016: 1.9067236 1.9067236 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.325267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2331 6.2205 7.8340 0.0302 0.0000 0.0000 0.0000 2.2156 5.6184 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: 0.0321 -0.7452 6.0136 -4.2269 0.6057 -0.0665 0.0039 -0.8064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2010 0.3384 0.2070 0.3482 7.2283 0.2217 0.0263 0.3334 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911700 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7381 4.1254 0.0359 0.0089 0.0000 0.0000 0.0000 0.0149 0.0210 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: 1.6727 -0.8541 0.0321 -0.1821 0.0011 -2.1097 0.0011 -1.0280 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0654 0.3788 4.0934 0.3537 0.0349 0.2930 0.0078 0.2430 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.096665 :SUM : SUM OF EIGENVALUES = -23.375748796 :XSUM : SUM OF EIGENVALUES = -29.656536186 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 273.150476828 Phidc= 579.252279945 Eimp-TrlogGimp= -266.759444964 Tr(Sigma*G)/2-Phidc= -306.101803117 = 69.6686812843 sum_i Sigma_oo(i)*n(i)/2= 278.374137063 *n/2= 280.833280965 :EORB -22.4980695353 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.448559710 Ry :2S 001: 2S -71.121534384 Ry :2PP001: 2P* -61.906757872 Ry :2P 001: 2P -60.621509316 Ry :3S 001: 3S -7.155533226 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.642621378 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99856270 :CINT Core integral, Spin Up atom 2 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.633539 0.000000 19932.342330 19937.975869 :RTO002: 2 14.957901 0.000000 304.017450 318.975350 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8598147 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.3238295 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9116996 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.09534 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7615301 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.3459713 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.8924986 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0279928 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0570376 :DIS : CHARGE DISTANCE ( 0.0570376 for atom 2 spin 1) 0.0425152 :BIG check (qbig,qrms,qtot) 0.190D-01 0.318D-01 0.425D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.282634618456018E-005 2 :PLANE: INTERSTITIAL TOTAL 4.03994 DISTAN 0.237D+00 % :CHARG: CLM CHARGE TOTAL 2.90882 DISTAN 0.441D+00 % :REDuction and DMIX in Broyd: 1.0185 0.2000 :INFO : Dynamic rescale 0.412D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.133D+00 0.200D+00 0.110D+00 0.110D+00 :DIRM : MEMORY 4/8 RESCALE 4.122 RED 0.439 PRED 0.481 NEXT 0.910 :INFO : DMIXM and Projections 0.110D+00 0.910D+00 :DIRP : |BROYD|= 0.461D-01 |PRATT|= 0.242D-01 ANGLE= 3.4 DEGREES :DIRB : |BROYD|= 0.118D+00 |PRATT|= 0.668D-01 ANGLE= 12.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7600935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.3425771 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.8973294 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.41226249 ------- NiO.scf0 -------- --------- :ITE017: 17. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.34746E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.52554E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1458480E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1458480E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6619587E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6619587E-03 :DEN : DENSITY INTEGRAL = -1367.46032537 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.34691 -2.34691 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.43692 -2.34691 -1.09001 v5,v5c,v5x -3.43692 -2.34691 -1.09001 :VZERY:v0,v0c,v0x -0.80971 0.00000 -0.80971 v5,v5c,v5x -0.80971 0.00000 -0.80971 :VZERX:v0,v0c,v0x -0.80971 0.00000 -0.80971 v5,v5c,v5x -0.80971 0.00000 -0.80971 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2590 E(BOTTOM)= -4.320 E(TOP)= -4.198 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2854 E(BOTTOM)= -0.020 E(TOP)= 0.591 0 1 130 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)= -0.8300 E(BOTTOM)= -1.633 E(TOP)= -0.027 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2449325 -4.2449325 -4.2449325 -0.9499032 0.2979910 :EIG00006: 0.2979910 0.2979910 0.3195839 0.3195839 0.3327567 :EIG00011: 0.3327567 0.3327567 0.6167681 1.7900568 1.9054128 :EIG00016: 1.9054128 1.9054128 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.330153 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2331 6.2205 7.8389 0.0302 0.0000 0.0000 0.0000 2.2207 5.6183 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: 0.0322 -0.7453 6.0136 -4.2287 0.6281 -0.0656 0.0040 -0.8056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2010 0.3368 0.2069 0.3465 7.2108 0.2209 0.0263 0.3318 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.913981 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7382 4.1275 0.0360 0.0090 0.0000 0.0000 0.0000 0.0150 0.0210 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: 1.6728 -0.8556 0.0331 -0.1779 0.0011 -2.0857 0.0011 -1.0120 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0655 0.3772 4.0944 0.3520 0.0349 0.2917 0.0078 0.2421 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.103673 :SUM : SUM OF EIGENVALUES = -23.409651755 :XSUM : SUM OF EIGENVALUES = -29.718366094 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 273.150476828 Phidc= 579.252279945 Eimp-TrlogGimp= -266.759444964 Tr(Sigma*G)/2-Phidc= -306.101803117 = 69.6686812843 sum_i Sigma_oo(i)*n(i)/2= 278.374137063 *n/2= 280.833280965 :EORB -22.4980695353 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.446637063 Ry :2S 001: 2S -71.120654510 Ry :2PP001: 2P* -61.905701952 Ry :2P 001: 2P -60.620471650 Ry :3S 001: 3S -7.157224250 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.649102029 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99856227 :CINT Core integral, Spin Up atom 2 1.99999999 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.634234 0.000000 19932.285534 19937.919768 :RTO002: 2 14.964090 0.000000 304.028511 318.992601 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8595044 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.3287155 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9139810 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.10220 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7600935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.3425771 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.8973294 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0189744 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0438976 :DIS : CHARGE DISTANCE ( 0.0438976 for atom 2 spin 1) 0.0314360 :BIG check (qbig,qrms,qtot) 0.146D-01 0.239D-01 0.314D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.729773482041371E-005 2 :PLANE: INTERSTITIAL TOTAL 4.01624 DISTAN 0.207D+00 % :CHARG: CLM CHARGE TOTAL 2.90894 DISTAN 0.340D+00 % :REDuction and DMIX in Broyd: 1.0391 0.2000 :INFO : Dynamic rescale 0.387D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.140D+00 0.200D+00 0.303D+00 0.140D+00 :DIRM : MEMORY 5/8 RESCALE 3.871 RED 0.783 PRED 0.910 NEXT 0.330 :INFO : DMIXM and Projections 0.140D+00 0.330D+00 :DIRP : |BROYD|= 0.153D+00 |PRATT|= 0.252D-01 ANGLE= 2.2 DEGREES :DIRB : |BROYD|= 0.388D+00 |PRATT|= 0.663D-01 ANGLE= 12.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7523398 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.3334880 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9141722 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.40857287 ------- NiO.scf0 -------- --------- :ITE018: 18. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.34134E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.52309E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1509523E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1509523E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6146096E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6146096E-03 :DEN : DENSITY INTEGRAL = -1367.33046784 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.32378 -2.32378 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.40342 -2.32378 -1.07964 v5,v5c,v5x -3.40342 -2.32378 -1.07964 :VZERY:v0,v0c,v0x -0.80704 0.00000 -0.80704 v5,v5c,v5x -0.80704 0.00000 -0.80704 :VZERX:v0,v0c,v0x -0.80704 0.00000 -0.80704 v5,v5c,v5x -0.80704 0.00000 -0.80704 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2641 E(BOTTOM)= -4.325 E(TOP)= -4.203 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.2799 E(BOTTOM)= -0.026 E(TOP)= 0.586 0 1 130 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)= -0.8357 E(BOTTOM)= -1.638 E(TOP)= -0.033 1 2 184 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2500175 -4.2500175 -4.2500175 -0.9552573 0.2926909 :EIG00006: 0.2926909 0.2926909 0.3141578 0.3141578 0.3269027 :EIG00011: 0.3269027 0.3269027 0.6108977 1.7846231 1.9006710 :EIG00016: 1.9006710 1.9006710 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.344875 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2331 6.2204 7.8538 0.0302 0.0000 0.0000 0.0000 2.2361 5.6177 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: 0.0326 -0.7396 6.0136 -4.2337 0.7221 -0.0623 0.0040 -0.8025 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2005 0.3321 0.2068 0.3413 7.1317 0.2189 0.0262 0.3267 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.921258 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7388 4.1342 0.0361 0.0090 0.0000 0.0000 0.0000 0.0151 0.0210 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: 1.6731 -0.8610 0.0373 -0.1638 0.0012 -1.9778 0.0012 -0.9381 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0657 0.3723 4.0969 0.3470 0.0349 0.2873 0.0077 0.2401 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.125406 :SUM : SUM OF EIGENVALUES = -23.517962263 :XSUM : SUM OF EIGENVALUES = -29.916767775 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 273.150476828 Phidc= 579.252279945 Eimp-TrlogGimp= -266.759444964 Tr(Sigma*G)/2-Phidc= -306.101803117 = 69.6686812843 sum_i Sigma_oo(i)*n(i)/2= 278.374137063 *n/2= 280.833280965 :EORB -22.4980695353 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.440441888 Ry :2S 001: 2S -71.117353761 Ry :2PP001: 2P* -61.901896398 Ry :2P 001: 2P -60.616718759 Ry :3S 001: 3S -7.162146661 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.670033914 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99856005 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.636922 0.000000 19932.103460 19937.740382 :RTO002: 2 14.983326 0.000000 304.063717 319.047043 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8593969 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.3434346 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9212578 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.12409 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7523398 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.3334880 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9141722 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0133557 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0053236 :DIS : CHARGE DISTANCE ( 0.0133557 for atom 1 spin 1) 0.0093397 :BIG check (qbig,qrms,qtot) 0.445D-02 0.719D-02 0.934D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.270649924860009E-006 2 :PLANE: INTERSTITIAL TOTAL 3.93007 DISTAN 0.105D+00 % :CHARG: CLM CHARGE TOTAL 2.90936 DISTAN 0.832D-01 % :REDuction and DMIX in Broyd: 1.0815 0.2000 :INFO : Dynamic rescale 0.338D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.281D+00 0.200D+00 0.111D+00 0.111D+00 :DIRM : MEMORY 6/8 RESCALE 3.378 RED 0.285 PRED 0.330 NEXT 0.904 :INFO : DMIXM and Projections 0.111D+00 0.904D+00 :DIRP : |BROYD|= 0.165D-01 |PRATT|= 0.861D-02 ANGLE= 0.8 DEGREES :DIRB : |BROYD|= 0.277D-01 |PRATT|= 0.146D-01 ANGLE= 5.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7488631 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.3355871 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9155498 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.39711992 ------- NiO.scf0 -------- --------- :ITE019: 19. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.34040E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.52210E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1509848E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1509848E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6146183E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6146183E-03 :DEN : DENSITY INTEGRAL = -1367.31424565 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.31840 -2.31840 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.39691 -2.31840 -1.07851 v5,v5c,v5x -3.39691 -2.31840 -1.07851 :VZERY:v0,v0c,v0x -0.80647 0.00000 -0.80647 v5,v5c,v5x -0.80647 0.00000 -0.80647 :VZERX:v0,v0c,v0x -0.80647 0.00000 -0.80647 v5,v5c,v5x -0.80647 0.00000 -0.80647 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2641 E(BOTTOM)= -4.325 E(TOP)= -4.203 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.2798 E(BOTTOM)= -0.027 E(TOP)= 0.586 0 1 130 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)= -0.8365 E(BOTTOM)= -1.639 E(TOP)= -0.034 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2500231 -4.2500231 -4.2500231 -0.9560043 0.2925227 :EIG00006: 0.2925227 0.2925227 0.3140303 0.3140303 0.3261740 :EIG00011: 0.3261740 0.3261740 0.6101564 1.7836530 1.8999228 :EIG00016: 1.8999228 1.8999228 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.344692 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2331 6.2204 7.8536 0.0302 0.0000 0.0000 0.0000 2.2363 5.6173 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: 0.0326 -0.7401 6.0136 -4.2337 0.7219 -0.0630 0.0040 -0.8031 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2005 0.3319 0.2068 0.3412 7.1317 0.2184 0.0262 0.3265 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.921711 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7388 4.1345 0.0361 0.0090 0.0000 0.0000 0.0000 0.0151 0.0210 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: 1.6731 -0.8617 0.0374 -0.1642 0.0012 -1.9752 0.0012 -0.9381 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0657 0.3721 4.0972 0.3468 0.0349 0.2869 0.0077 0.2397 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.126329 :SUM : SUM OF EIGENVALUES = -23.524420681 :XSUM : SUM OF EIGENVALUES = -29.929066470 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 273.150476828 Phidc= 579.252279945 Eimp-TrlogGimp= -266.759444964 Tr(Sigma*G)/2-Phidc= -306.101803117 = 69.6686812843 sum_i Sigma_oo(i)*n(i)/2= 278.374137063 *n/2= 280.833280965 :EORB -22.4980695353 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.441737987 Ry :2S 001: 2S -71.117955625 Ry :2PP001: 2P* -61.902600557 Ry :2P 001: 2P -60.617412684 Ry :3S 001: 3S -7.162128249 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.670609160 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99855951 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.636567 0.000000 19932.118013 19937.754579 :RTO002: 2 14.982951 0.000000 304.063592 319.046543 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8600472 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.3432513 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9217105 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.12501 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7488631 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.3355871 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9155498 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0106799 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0045556 :DIS : CHARGE DISTANCE ( 0.0106799 for atom 1 spin 1) 0.0076178 :BIG check (qbig,qrms,qtot) 0.356D-02 0.581D-02 0.762D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.795348201701306E-006 2 :PLANE: INTERSTITIAL TOTAL 3.91811 DISTAN 0.853D-01 % :CHARG: CLM CHARGE TOTAL 2.90940 DISTAN 0.677D-01 % :REDuction and DMIX in Broyd: 1.0849 0.2000 :INFO : Dynamic rescale 0.311D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.136D+00 0.200D+00 0.403D+00 0.136D+00 :DIRM : MEMORY 7/8 RESCALE 3.112 RED 0.812 PRED 0.904 NEXT 0.248 :INFO : DMIXM and Projections 0.136D+00 0.248D+00 :DIRP : |BROYD|= 0.627D-01 |PRATT|= 0.790D-02 ANGLE= 0.6 DEGREES :DIRB : |BROYD|= 0.112D+00 |PRATT|= 0.142D-01 ANGLE= 4.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.136 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7342841 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.3440767 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9216392 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.39644976 ------- NiO.scf0 -------- --------- :ITE020: 20. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.33646E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.51800E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1509934E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1509934E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6153742E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6153742E-03 :DEN : DENSITY INTEGRAL = -1367.22146955 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.29592 -2.29592 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.36972 -2.29592 -1.07379 v5,v5c,v5x -3.36972 -2.29592 -1.07379 :VZERY:v0,v0c,v0x -0.80407 0.00000 -0.80407 v5,v5c,v5x -0.80407 0.00000 -0.80407 :VZERX:v0,v0c,v0x -0.80407 0.00000 -0.80407 v5,v5c,v5x -0.80407 0.00000 -0.80407 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2650 E(BOTTOM)= -4.326 E(TOP)= -4.204 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2785 E(BOTTOM)= -0.028 E(TOP)= 0.585 0 1 128 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)= -0.8393 E(BOTTOM)= -1.642 E(TOP)= -0.036 1 2 185 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2509451 -4.2509451 -4.2509451 -0.9588663 0.2911162 :EIG00006: 0.2911162 0.2911162 0.3127671 0.3127671 0.3234581 :EIG00011: 0.3234581 0.3234581 0.6071070 1.7795835 1.8966661 :EIG00016: 1.8966661 1.8966661 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.346994 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2331 6.2206 7.8556 0.0303 0.0000 0.0000 0.0000 2.2397 5.6159 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: 0.0328 -0.7390 6.0136 -4.2346 0.7857 -0.0606 0.0040 -0.8018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2003 0.3308 0.2070 0.3399 7.0699 0.2184 0.0262 0.3251 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.922619 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7387 4.1354 0.0363 0.0090 0.0000 0.0000 0.0000 0.0151 0.0211 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: 1.6729 -0.8645 0.0394 -0.1591 0.0012 -1.9358 0.0013 -0.9018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0658 0.3706 4.0960 0.3455 0.0351 0.2852 0.0077 0.2392 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.132161 :SUM : SUM OF EIGENVALUES = -23.560107926 :XSUM : SUM OF EIGENVALUES = -29.995394891 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 273.150476828 Phidc= 579.252279945 Eimp-TrlogGimp= -266.759444964 Tr(Sigma*G)/2-Phidc= -306.101803117 = 69.6686812843 sum_i Sigma_oo(i)*n(i)/2= 278.374137063 *n/2= 280.833280965 :EORB -22.4980695353 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.448692719 Ry :2S 001: 2S -71.122010351 Ry :2PP001: 2P* -61.907093345 Ry :2P 001: 2P -60.621861486 Ry :3S 001: 3S -7.162990575 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.672132248 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99855791 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.636109 0.000000 19932.192864 19937.828973 :RTO002: 2 14.977795 0.000000 304.062367 319.040162 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8626189 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.3455522 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9226195 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.13079 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7342841 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.3440767 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9216392 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033537 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007944 :DIS : CHARGE DISTANCE ( 0.0033537 for atom 1 spin 1) 0.0020741 :BIG check (qbig,qrms,qtot) 0.112D-02 0.172D-02 0.207D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.028574303944541E-008 2 :PLANE: INTERSTITIAL TOTAL 3.86868 DISTAN 0.116D-01 % :CHARG: CLM CHARGE TOTAL 2.90953 DISTAN 0.161D-01 % :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.308D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Bounds 0.272D+00 0.200D+00 0.106D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 3.083 RED 0.212 PRED 0.248 NEXT 0.945 :INFO : DMIXM and Projections 0.106D+00 0.945D+00 :DIRP : |BROYD|= 0.166D-02 |PRATT|= 0.816D-03 ANGLE= 4.5 DEGREES :DIRB : |BROYD|= 0.373D-02 |PRATT|= 0.234D-02 ANGLE= 17.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7337738 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.3444091 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9218171 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.39293143 ------- NiO.scf0 -------- --------- :ITE021: 21. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.33633E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.51786E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1509122E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1509122E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6159128E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6159128E-03 :DEN : DENSITY INTEGRAL = -1367.22157198 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.29518 -2.29518 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.36885 -2.29518 -1.07367 v5,v5c,v5x -3.36885 -2.29518 -1.07367 :VZERY:v0,v0c,v0x -0.80399 0.00000 -0.80399 v5,v5c,v5x -0.80399 0.00000 -0.80399 :VZERX:v0,v0c,v0x -0.80399 0.00000 -0.80399 v5,v5c,v5x -0.80399 0.00000 -0.80399 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2651 E(BOTTOM)= -4.326 E(TOP)= -4.204 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.2785 E(BOTTOM)= -0.028 E(TOP)= 0.585 0 1 130 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)= -0.8394 E(BOTTOM)= -1.642 E(TOP)= -0.036 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2509557 -4.2509557 -4.2509557 -0.9589626 0.2910780 :EIG00006: 0.2910780 0.2910780 0.3127389 0.3127389 0.3233667 :EIG00011: 0.3233667 0.3233667 0.6070014 1.7794414 1.8965657 :EIG00016: 1.8965657 1.8965657 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.347120 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2332 6.2206 7.8558 0.0303 0.0000 0.0000 0.0000 2.2398 5.6160 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: 0.0328 -0.7391 6.0136 -4.2346 0.7857 -0.0607 0.0040 -0.8019 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2003 0.3307 0.2070 0.3398 7.0700 0.2183 0.0262 0.3250 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.922631 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7386 4.1354 0.0363 0.0090 0.0000 0.0000 0.0000 0.0151 0.0211 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: 1.6728 -0.8646 0.0394 -0.1592 0.0012 -1.9359 0.0013 -0.9018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0658 0.3706 4.0960 0.3455 0.0351 0.2852 0.0077 0.2392 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.132308 :SUM : SUM OF EIGENVALUES = -23.561112457 :XSUM : SUM OF EIGENVALUES = -29.997300454 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 273.150476828 Phidc= 579.252279945 Eimp-TrlogGimp= -266.759444964 Tr(Sigma*G)/2-Phidc= -306.101803117 = 69.6686812843 sum_i Sigma_oo(i)*n(i)/2= 278.374137063 *n/2= 280.833280965 :EORB -22.4980695353 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.448461608 Ry :2S 001: 2S -71.121910924 Ry :2PP001: 2P* -61.906975615 Ry :2P 001: 2P -60.621745589 Ry :3S 001: 3S -7.162998572 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.672201378 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99855782 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.636246 0.000000 19932.189168 19937.825414 :RTO002: 2 14.977506 0.000000 304.062385 319.039891 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8627161 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.3456774 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9226311 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.13102 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7337738 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.3444091 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9218171 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028357 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007043 :DIS : CHARGE DISTANCE ( 0.0028357 for atom 1 spin 1) 0.0017700 :BIG check (qbig,qrms,qtot) 0.945D-03 0.146D-02 0.177D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.623144683016369E-008 2 :PLANE: INTERSTITIAL TOTAL 3.86735 DISTAN 0.984D-02 % :CHARG: CLM CHARGE TOTAL 2.90953 DISTAN 0.139D-01 % :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.295D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Bounds 0.123D+00 0.200D+00 0.891D+00 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 2.945 RED 0.862 PRED 0.945 NEXT 0.112 :INFO : DMIXM and Projections 0.123D+00 0.112D+00 :DIRP : |BROYD|= 0.955D-02 |PRATT|= 0.767D-03 ANGLE= 4.8 DEGREES :DIRB : |BROYD|= 0.228D-01 |PRATT|= 0.233D-02 ANGLE= 16.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7307310 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.3464325 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9228365 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.39283252 ------- NiO.scf0 -------- --------- :ITE022: 22. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.33560E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.51701E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1504022E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1504022E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6192627E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6192627E-03 :DEN : DENSITY INTEGRAL = -1367.22048426 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.29072 -2.29072 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.36363 -2.29072 -1.07292 v5,v5c,v5x -3.36363 -2.29072 -1.07292 :VZERY:v0,v0c,v0x -0.80354 0.00000 -0.80354 v5,v5c,v5x -0.80354 0.00000 -0.80354 :VZERX:v0,v0c,v0x -0.80354 0.00000 -0.80354 v5,v5c,v5x -0.80354 0.00000 -0.80354 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2652 E(BOTTOM)= -4.326 E(TOP)= -4.204 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2783 E(BOTTOM)= -0.029 E(TOP)= 0.585 0 1 127 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)= -0.8400 E(BOTTOM)= -1.643 E(TOP)= -0.037 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2510536 -4.2510536 -4.2510536 -0.9595933 0.2908219 :EIG00006: 0.2908219 0.2908219 0.3125417 0.3125417 0.3227541 :EIG00011: 0.3227541 0.3227541 0.6063367 1.7785809 1.8959487 :EIG00016: 1.8959487 1.8959487 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.200024 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2330 6.2209 7.7085 0.0303 0.0000 0.0000 0.0000 2.0941 5.6144 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: 0.0335 -0.7263 6.0137 -4.2347 0.8096 -0.0593 0.0040 -0.8008 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1995 0.3298 0.2071 0.3401 6.8989 0.2142 0.0263 0.3222 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.939010 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7366 4.1549 0.0354 0.0089 0.0000 0.0000 0.0000 0.0143 0.0211 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: 1.6729 -0.8651 0.0433 -0.1480 0.0012 -1.9962 0.0013 -0.8880 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3694 4.1115 0.3442 0.0342 0.2839 0.0075 0.2343 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.001303 :SUM : SUM OF EIGENVALUES = -23.616975514 :XSUM : SUM OF EIGENVALUES = -29.708424548 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 277.235816113 Phidc= 583.642998422 Eimp-TrlogGimp= -271.154168698 Tr(Sigma*G)/2-Phidc= -306.407182309 = 70.1552526113 sum_i Sigma_oo(i)*n(i)/2= 282.415133036 *n/2= 284.938218435 :EORB -22.5205144939 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.447104410 Ry :2S 001: 2S -71.121355850 Ry :2PP001: 2P* -61.906309050 Ry :2P 001: 2P -60.621090183 Ry :3S 001: 3S -7.163082281 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.672805552 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99855732 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.630904 0.000000 19932.167194 19937.798098 :RTO002: 2 14.948304 0.000000 304.062684 319.010988 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8621996 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.1985809 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9390100 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99979 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7307310 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.3464325 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9228365 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1998689 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0170215 :DIS : CHARGE DISTANCE ( 0.1998689 for atom 1 spin 1) 0.1084452 :BIG check (qbig,qrms,qtot) 0.666D-01 0.100D+00 0.108D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.116816414413729E-004 2 :PLANE: INTERSTITIAL TOTAL 3.85935 DISTAN 0.548D+00 % :CHARG: CLM CHARGE TOTAL 2.90955 DISTAN 0.103D+01 % :REDuction and DMIX in Broyd: 0.9050 0.1810 :INFO : Dynamic rescale 0.286D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Bounds 0.613D-01 0.200D+00 0.729D+01 0.613D-01 :DIRM : MEMORY 8/8 RESCALE 2.860 RED 9.999 PRED 0.112 NEXT 0.014 :INFO : DMIXM and Projections 0.613D-01 0.137D-01 :DIRP : |BROYD|= 0.133D-01 |PRATT|= 0.207D-01 ANGLE= 5.9 DEGREES :DIRB : |BROYD|= 0.281D-01 |PRATT|= 0.842D-01 ANGLE= 68.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7350332 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.3433963 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9215705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46364929 ------- NiO.scf0 -------- --------- :ITE023: 23. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.33661E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.51823E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1509612E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1509612E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6152736E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6152736E-03 :DEN : DENSITY INTEGRAL = -1367.21733123 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.29697 -2.29697 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.37094 -2.29697 -1.07397 v5,v5c,v5x -3.37094 -2.29697 -1.07397 :VZERY:v0,v0c,v0x -0.80418 0.00000 -0.80418 v5,v5c,v5x -0.80418 0.00000 -0.80418 :VZERX:v0,v0c,v0x -0.80418 0.00000 -0.80418 v5,v5c,v5x -0.80418 0.00000 -0.80418 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2654 E(BOTTOM)= -4.326 E(TOP)= -4.204 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2783 E(BOTTOM)= -0.028 E(TOP)= 0.585 0 1 132 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)= -0.8391 E(BOTTOM)= -1.642 E(TOP)= -0.036 1 2 184 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2512730 -4.2512730 -4.2512730 -0.9586992 0.2908803 :EIG00006: 0.2908803 0.2908803 0.3125136 0.3125136 0.3236289 :EIG00011: 0.3236289 0.3236289 0.6072147 1.7797450 1.8967500 :EIG00016: 1.8967500 1.8967500 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.201170 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2331 6.2209 7.7095 0.0303 0.0000 0.0000 0.0000 2.0943 5.6152 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: 0.0334 -0.7266 6.0137 -4.2349 0.7821 -0.0606 0.0040 -0.8012 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1997 0.3298 0.2072 0.3401 6.9274 0.2138 0.0263 0.3223 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.938469 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7367 4.1543 0.0354 0.0088 0.0000 0.0000 0.0000 0.0143 0.0211 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: 1.6729 -0.8643 0.0426 -0.1496 0.0012 -2.0033 0.0013 -0.9013 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3695 4.1117 0.3443 0.0342 0.2843 0.0076 0.2341 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.001114 :SUM : SUM OF EIGENVALUES = -23.611536920 :XSUM : SUM OF EIGENVALUES = -29.697948624 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 277.235816113 Phidc= 583.642998422 Eimp-TrlogGimp= -271.154168698 Tr(Sigma*G)/2-Phidc= -306.407182309 = 70.1552526113 sum_i Sigma_oo(i)*n(i)/2= 282.415133036 *n/2= 284.938218435 :EORB -22.5205144939 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.448534911 Ry :2S 001: 2S -71.122176932 Ry :2PP001: 2P* -61.907214895 Ry :2P 001: 2P -60.621987522 Ry :3S 001: 3S -7.163334657 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.672090536 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99855819 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.634432 0.000000 19932.188216 19937.822648 :RTO002: 2 14.950143 0.000000 304.062729 319.012873 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8616354 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.1997282 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9384688 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99983 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7350332 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.3433963 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9215705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1959396 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0171214 :DIS : CHARGE DISTANCE ( 0.1959396 for atom 1 spin 1) 0.1065305 :BIG check (qbig,qrms,qtot) 0.653D-01 0.983D-01 0.107D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.023854749785744E-004 2 :PLANE: INTERSTITIAL TOTAL 3.87083 DISTAN 0.523D+00 % :CHARG: CLM CHARGE TOTAL 2.90952 DISTAN 0.101D+01 % :REDuction and DMIX in Broyd: 0.9081 0.1816 :INFO : Dynamic rescale 0.284D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Bounds 0.627D-01 0.200D+00 0.285D+02 0.627D-01 :DIRM : MEMORY 8/8 RESCALE 2.837 RED 0.979 PRED 0.014 NEXT 0.004 :INFO : DMIXM and Projections 0.627D-01 0.350D-02 :DIRP : |BROYD|= 0.137D-01 |PRATT|= 0.201D-01 ANGLE= 172.1 DEGREES :DIRB : |BROYD|= 0.320D-01 |PRATT|= 0.842D-01 ANGLE= 115.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7302575 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.3471081 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9226344 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46403659 ------- NiO.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.33556E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.51686E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1502788E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1502788E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6204856E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6204856E-03 :DEN : DENSITY INTEGRAL = -1367.23297507 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.29019 -2.29019 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.36312 -2.29019 -1.07293 v5,v5c,v5x -3.36312 -2.29019 -1.07293 :VZERY:v0,v0c,v0x -0.80349 0.00000 -0.80349 v5,v5c,v5x -0.80349 0.00000 -0.80349 :VZERX:v0,v0c,v0x -0.80349 0.00000 -0.80349 v5,v5c,v5x -0.80349 0.00000 -0.80349 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2647 E(BOTTOM)= -4.326 E(TOP)= -4.204 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.2786 E(BOTTOM)= -0.028 E(TOP)= 0.586 0 1 135 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)= -0.8402 E(BOTTOM)= -1.643 E(TOP)= -0.037 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2506090 -4.2506090 -4.2506090 -0.9597286 0.2911558 :EIG00006: 0.2911558 0.2911558 0.3129012 0.3129012 0.3226039 :EIG00011: 0.3226039 0.3226039 0.6062865 1.7785063 1.8959620 :EIG00016: 1.8959620 1.8959620 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.198736 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2329 6.2208 7.7073 0.0303 0.0000 0.0000 0.0000 2.0930 5.6143 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: 0.0335 -0.7266 6.0137 -4.2342 0.8097 -0.0594 0.0040 -0.8010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1994 0.3302 0.2071 0.3404 6.8976 0.2142 0.0263 0.3224 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.939385 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7367 4.1552 0.0354 0.0089 0.0000 0.0000 0.0000 0.0143 0.0212 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: 1.6729 -0.8653 0.0433 -0.1482 0.0012 -1.9954 0.0013 -0.8878 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0637 0.3697 4.1119 0.3445 0.0343 0.2839 0.0075 0.2343 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000294 :SUM : SUM OF EIGENVALUES = -23.612824464 :XSUM : SUM OF EIGENVALUES = -29.701270608 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 277.235816113 Phidc= 583.642998422 Eimp-TrlogGimp= -271.154168698 Tr(Sigma*G)/2-Phidc= -306.407182309 = 70.1552526113 sum_i Sigma_oo(i)*n(i)/2= 282.415133036 *n/2= 284.938218435 :EORB -22.5205144939 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.446316776 Ry :2S 001: 2S -71.120660644 Ry :2PP001: 2P* -61.905597993 Ry :2P 001: 2P -60.620380744 Ry :3S 001: 3S -7.162620320 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.672919861 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99855699 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.629347 0.000000 19932.160329 19937.789676 :RTO002: 2 14.948726 0.000000 304.062459 319.011185 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8622941 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.1972934 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9393850 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99897 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7302575 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.3471081 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9226344 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2028437 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0175017 :DIS : CHARGE DISTANCE ( 0.2028437 for atom 1 spin 1) 0.1101727 :BIG check (qbig,qrms,qtot) 0.676D-01 0.102D+00 0.110D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.135812677823236E-004 2 :PLANE: INTERSTITIAL TOTAL 3.85897 DISTAN 0.552D+00 % :CHARG: CLM CHARGE TOTAL 2.90955 DISTAN 0.105D+01 % :REDuction and DMIX in Broyd: 0.9022 0.1804 :INFO : Dynamic rescale 0.282D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Bounds 0.605D-01 0.200D+00 0.167D+02 0.605D-01 :DIRM : MEMORY 8/8 RESCALE 2.823 RED 1.036 PRED 0.004 NEXT 0.006 :INFO : DMIXM and Projections 0.605D-01 0.599D-02 :DIRP : |BROYD|= 0.157D-01 |PRATT|= 0.203D-01 ANGLE= 6.8 DEGREES :DIRB : |BROYD|= 0.408D-01 |PRATT|= 0.841D-01 ANGLE= 48.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7359897 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.3417497 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9222606 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46406819 ------- NiO.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.33668E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.51858E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1508629E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1508629E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6142295E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6142295E-03 :DEN : DENSITY INTEGRAL = -1367.18869007 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.29801 -2.29801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.37200 -2.29801 -1.07399 v5,v5c,v5x -3.37200 -2.29801 -1.07399 :VZERY:v0,v0c,v0x -0.80430 0.00000 -0.80430 v5,v5c,v5x -0.80430 0.00000 -0.80430 :VZERX:v0,v0c,v0x -0.80430 0.00000 -0.80430 v5,v5c,v5x -0.80430 0.00000 -0.80430 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2668 E(BOTTOM)= -4.328 E(TOP)= -4.206 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2770 E(BOTTOM)= -0.030 E(TOP)= 0.584 0 1 129 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)= -0.8386 E(BOTTOM)= -1.642 E(TOP)= -0.036 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2527344 -4.2527344 -4.2527344 -0.9583557 0.2897213 :EIG00006: 0.2897213 0.2897213 0.3113023 0.3113023 0.3240267 :EIG00011: 0.3240267 0.3240267 0.6072515 1.7798205 1.8966320 :EIG00016: 1.8966320 1.8966320 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.205694 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2333 6.2211 7.7136 0.0303 0.0000 0.0000 0.0000 2.0978 5.6158 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: 0.0335 -0.7255 6.0138 -4.2363 0.7820 -0.0606 0.0040 -0.8007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1998 0.3287 0.2073 0.3390 6.9317 0.2136 0.0263 0.3213 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.937302 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7367 4.1532 0.0353 0.0088 0.0000 0.0000 0.0000 0.0143 0.0211 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: 1.6727 -0.8639 0.0428 -0.1490 0.0012 -2.0048 0.0013 -0.9022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0639 0.3685 4.1105 0.3432 0.0342 0.2840 0.0076 0.2339 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.004536 :SUM : SUM OF EIGENVALUES = -23.626316348 :XSUM : SUM OF EIGENVALUES = -29.723636300 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 277.235816113 Phidc= 583.642998422 Eimp-TrlogGimp= -271.154168698 Tr(Sigma*G)/2-Phidc= -306.407182309 = 70.1552526113 sum_i Sigma_oo(i)*n(i)/2= 282.415133036 *n/2= 284.938218435 :EORB -22.5205144939 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.448860920 Ry :2S 001: 2S -71.123413780 Ry :2PP001: 2P* -61.908330815 Ry :2P 001: 2P -60.623115450 Ry :3S 001: 3S -7.164851951 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.671843936 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99855911 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.639965 0.000000 19932.179422 19937.819387 :RTO002: 2 14.949207 0.000000 304.063658 319.012865 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8614016 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2042528 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9373018 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00296 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7359897 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.3417497 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9222606 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1864578 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0155681 :DIS : CHARGE DISTANCE ( 0.1864578 for atom 1 spin 1) 0.1010130 :BIG check (qbig,qrms,qtot) 0.622D-01 0.936D-01 0.101D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.582763704494094E-005 2 :PLANE: INTERSTITIAL TOTAL 3.87242 DISTAN 0.506D+00 % :CHARG: CLM CHARGE TOTAL 2.90951 DISTAN 0.965D+00 % :REDuction and DMIX in Broyd: 0.9171 0.1834 :INFO : Dynamic rescale 0.283D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Bounds 0.658D-01 0.200D+00 0.212D+02 0.658D-01 :DIRM : MEMORY 8/8 RESCALE 2.830 RED 0.919 PRED 0.006 NEXT 0.005 :INFO : DMIXM and Projections 0.658D-01 0.471D-02 :DIRP : |BROYD|= 0.283D-02 |PRATT|= 0.204D-01 ANGLE= 174.0 DEGREES :DIRB : |BROYD|= 0.692D-02 |PRATT|= 0.842D-01 ANGLE= 132.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7349775 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.3426637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9223588 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46258552 ------- NiO.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.33648E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.51828E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1507568E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1507568E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6151429E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6151429E-03 :DEN : DENSITY INTEGRAL = -1367.19638771 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.29662 -2.29662 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.37041 -2.29662 -1.07380 v5,v5c,v5x -3.37041 -2.29662 -1.07380 :VZERY:v0,v0c,v0x -0.80416 0.00000 -0.80416 v5,v5c,v5x -0.80416 0.00000 -0.80416 :VZERX:v0,v0c,v0x -0.80416 0.00000 -0.80416 v5,v5c,v5x -0.80416 0.00000 -0.80416 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2665 E(BOTTOM)= -4.327 E(TOP)= -4.205 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2773 E(BOTTOM)= -0.029 E(TOP)= 0.584 0 1 125 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)= -0.8389 E(BOTTOM)= -1.642 E(TOP)= -0.036 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2523778 -4.2523778 -4.2523778 -0.9585962 0.2899578 :EIG00006: 0.2899578 0.2899578 0.3115674 0.3115674 0.3237786 :EIG00011: 0.3237786 0.3237786 0.6070766 1.7795816 1.8965073 :EIG00016: 1.8965073 1.8965073 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.204589 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2332 6.2210 7.7127 0.0303 0.0000 0.0000 0.0000 2.0972 5.6156 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: 0.0335 -0.7259 6.0137 -4.2360 0.7820 -0.0608 0.0040 -0.8010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1997 0.3289 0.2073 0.3393 6.9308 0.2135 0.0263 0.3215 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.937758 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7366 4.1538 0.0353 0.0088 0.0000 0.0000 0.0000 0.0143 0.0211 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: 1.6728 -0.8641 0.0427 -0.1493 0.0012 -2.0045 0.0013 -0.9021 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3687 4.1110 0.3434 0.0342 0.2839 0.0076 0.2338 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.003851 :SUM : SUM OF EIGENVALUES = -23.624134010 :XSUM : SUM OF EIGENVALUES = -29.720044554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 277.235816113 Phidc= 583.642998422 Eimp-TrlogGimp= -271.154168698 Tr(Sigma*G)/2-Phidc= -306.407182309 = 70.1552526113 sum_i Sigma_oo(i)*n(i)/2= 282.415133036 *n/2= 284.938218435 :EORB -22.5205144939 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.448378570 Ry :2S 001: 2S -71.122919954 Ry :2PP001: 2P* -61.907836931 Ry :2P 001: 2P -60.622621600 Ry :3S 001: 3S -7.164476803 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.672027143 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99855874 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.635865 0.000000 19932.175341 19937.811205 :RTO002: 2 14.947779 0.000000 304.063434 319.011213 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8614167 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2031479 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9377581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00232 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7349775 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.3426637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9223588 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1890861 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0160153 :DIS : CHARGE DISTANCE ( 0.1890861 for atom 1 spin 1) 0.1025507 :BIG check (qbig,qrms,qtot) 0.630D-01 0.949D-01 0.103D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.876576052889406E-005 2 :PLANE: INTERSTITIAL TOTAL 3.86998 DISTAN 0.514D+00 % :CHARG: CLM CHARGE TOTAL 2.90952 DISTAN 0.978D+00 % :REDuction and DMIX in Broyd: 0.9146 0.1829 :INFO : Dynamic rescale 0.285D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Bounds 0.649D-01 0.200D+00 0.210D+02 0.649D-01 :DIRM : MEMORY 8/8 RESCALE 2.854 RED 1.014 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.649D-01 0.477D-02 :DIRP : |BROYD|= 0.183D-02 |PRATT|= 0.205D-01 ANGLE= 10.7 DEGREES :DIRB : |BROYD|= 0.525D-02 |PRATT|= 0.842D-01 ANGLE= 51.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7356657 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.3419828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9223515 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46280142 ------- NiO.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.33660E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.51849E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1508344E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1508344E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6141170E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6141170E-03 :DEN : DENSITY INTEGRAL = -1367.19098024 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.29754 -2.29754 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.37145 -2.29754 -1.07391 v5,v5c,v5x -3.37145 -2.29754 -1.07391 :VZERY:v0,v0c,v0x -0.80425 0.00000 -0.80425 v5,v5c,v5x -0.80425 0.00000 -0.80425 :VZERX:v0,v0c,v0x -0.80425 0.00000 -0.80425 v5,v5c,v5x -0.80425 0.00000 -0.80425 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2667 E(BOTTOM)= -4.328 E(TOP)= -4.206 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.2771 E(BOTTOM)= -0.029 E(TOP)= 0.584 0 1 132 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)= -0.8387 E(BOTTOM)= -1.642 E(TOP)= -0.036 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2526432 -4.2526432 -4.2526432 -0.9584282 0.2897760 :EIG00006: 0.2897760 0.2897760 0.3113653 0.3113653 0.3239538 :EIG00011: 0.3239538 0.3239538 0.6071903 1.7797349 1.8965835 :EIG00016: 1.8965835 1.8965835 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.205646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2333 6.2210 7.7136 0.0303 0.0000 0.0000 0.0000 2.0977 5.6159 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: 0.0335 -0.7256 6.0137 -4.2362 0.7820 -0.0607 0.0040 -0.8008 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1998 0.3287 0.2073 0.3391 6.9316 0.2136 0.0263 0.3213 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.937358 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7367 4.1533 0.0353 0.0088 0.0000 0.0000 0.0000 0.0143 0.0211 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: 1.6727 -0.8640 0.0427 -0.1491 0.0012 -2.0047 0.0013 -0.9022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0639 0.3686 4.1106 0.3432 0.0342 0.2839 0.0076 0.2339 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.004372 :SUM : SUM OF EIGENVALUES = -23.625880987 :XSUM : SUM OF EIGENVALUES = -29.722961211 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 277.235816113 Phidc= 583.642998422 Eimp-TrlogGimp= -271.154168698 Tr(Sigma*G)/2-Phidc= -306.407182309 = 70.1552526113 sum_i Sigma_oo(i)*n(i)/2= 282.415133036 *n/2= 284.938218435 :EORB -22.5205144939 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.448679501 Ry :2S 001: 2S -71.123248181 Ry :2PP001: 2P* -61.908162275 Ry :2P 001: 2P -60.622947218 Ry :3S 001: 3S -7.164754704 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.671888578 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99855899 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.639761 0.000000 19932.177379 19937.817139 :RTO002: 2 14.949096 0.000000 304.063564 319.012661 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8614811 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2042051 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9373581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00304 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7356657 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.3419828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9223515 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1869655 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0155890 :DIS : CHARGE DISTANCE ( 0.1869655 for atom 1 spin 1) 0.1012772 :BIG check (qbig,qrms,qtot) 0.623D-01 0.938D-01 0.101D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.639519472342432E-005 2 :PLANE: INTERSTITIAL TOTAL 3.87151 DISTAN 0.507D+00 % :CHARG: CLM CHARGE TOTAL 2.90952 DISTAN 0.967D+00 % :REDuction and DMIX in Broyd: 0.9166 0.1833 :INFO : Dynamic rescale 0.303D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Bounds 0.657D-01 0.200D+00 0.215D+02 0.657D-01 :DIRM : MEMORY 8/8 RESCALE 3.032 RED 0.988 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.657D-01 0.466D-02 :DIRP : |BROYD|= 0.124D-02 |PRATT|= 0.218D-01 ANGLE= 12.9 DEGREES :DIRB : |BROYD|= 0.229D-02 |PRATT|= 0.845D-01 ANGLE= 46.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7359911 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.3417709 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9222380 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46263107 ------- NiO.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.33669E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.51858E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1508501E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1508501E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6144733E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6144733E-03 :DEN : DENSITY INTEGRAL = -1367.18864537 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.29803 -2.29803 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.37203 -2.29803 -1.07400 v5,v5c,v5x -3.37203 -2.29803 -1.07400 :VZERY:v0,v0c,v0x -0.80431 0.00000 -0.80431 v5,v5c,v5x -0.80431 0.00000 -0.80431 :VZERX:v0,v0c,v0x -0.80431 0.00000 -0.80431 v5,v5c,v5x -0.80431 0.00000 -0.80431 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2668 E(BOTTOM)= -4.328 E(TOP)= -4.206 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2770 E(BOTTOM)= -0.030 E(TOP)= 0.584 0 1 128 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)= -0.8386 E(BOTTOM)= -1.642 E(TOP)= -0.036 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2527394 -4.2527394 -4.2527394 -0.9583531 0.2897180 :EIG00006: 0.2897180 0.2897180 0.3112995 0.3112995 0.3240294 :EIG00011: 0.3240294 0.3240294 0.6072544 1.7798243 1.8966346 :EIG00016: 1.8966346 1.8966346 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.205855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2333 6.2211 7.7138 0.0303 0.0000 0.0000 0.0000 2.0979 5.6159 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: 0.0335 -0.7255 6.0138 -4.2363 0.7820 -0.0606 0.0040 -0.8007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1998 0.3287 0.2073 0.3390 6.9318 0.2136 0.0263 0.3213 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.937296 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7367 4.1533 0.0353 0.0088 0.0000 0.0000 0.0000 0.0143 0.0211 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: 1.6727 -0.8639 0.0428 -0.1490 0.0012 -2.0048 0.0013 -0.9023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0639 0.3685 4.1105 0.3432 0.0342 0.2840 0.0076 0.2339 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.004546 :SUM : SUM OF EIGENVALUES = -23.626348103 :XSUM : SUM OF EIGENVALUES = -29.723686889 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 277.235816113 Phidc= 583.642998422 Eimp-TrlogGimp= -271.154168698 Tr(Sigma*G)/2-Phidc= -306.407182309 = 70.1552526113 sum_i Sigma_oo(i)*n(i)/2= 282.415133036 *n/2= 284.938218435 :EORB -22.5205144939 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.448849151 Ry :2S 001: 2S -71.123419163 Ry :2PP001: 2P* -61.908333965 Ry :2P 001: 2P -60.623118819 Ry :3S 001: 3S -7.164857752 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.671838952 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99855912 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.639959 0.000000 19932.179298 19937.819257 :RTO002: 2 14.949117 0.000000 304.063663 319.012780 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8613946 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2044144 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9372958 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00310 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7359911 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.3417709 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9222380 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1861914 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0155618 :DIS : CHARGE DISTANCE ( 0.1861914 for atom 1 spin 1) 0.1008766 :BIG check (qbig,qrms,qtot) 0.621D-01 0.934D-01 0.101D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.553695292959366E-005 2 :PLANE: INTERSTITIAL TOTAL 3.87253 DISTAN 0.505D+00 % :CHARG: CLM CHARGE TOTAL 2.90951 DISTAN 0.963D+00 % :REDuction and DMIX in Broyd: 0.9173 0.1835 :INFO : Dynamic rescale 0.324D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Bounds 0.659D-01 0.200D+00 0.231D+02 0.659D-01 :DIRM : MEMORY 8/8 RESCALE 3.245 RED 0.996 PRED 0.005 NEXT 0.004 :INFO : DMIXM and Projections 0.659D-01 0.432D-02 :DIRP : |BROYD|= 0.441D-02 |PRATT|= 0.233D-01 ANGLE= 14.8 DEGREES :DIRB : |BROYD|= 0.123D-01 |PRATT|= 0.849D-01 ANGLE= 50.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7375080 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.3401960 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9222960 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46258121 ------- NiO.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.33695E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.51905E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1510443E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1510443E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6116836E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6116836E-03 :DEN : DENSITY INTEGRAL = -1367.17336592 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.30003 -2.30003 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.37427 -2.30003 -1.07424 v5,v5c,v5x -3.37427 -2.30003 -1.07424 :VZERY:v0,v0c,v0x -0.80451 0.00000 -0.80451 v5,v5c,v5x -0.80451 0.00000 -0.80451 :VZERX:v0,v0c,v0x -0.80451 0.00000 -0.80451 v5,v5c,v5x -0.80451 0.00000 -0.80451 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2675 E(BOTTOM)= -4.328 E(TOP)= -4.207 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2765 E(BOTTOM)= -0.030 E(TOP)= 0.583 0 1 125 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)= -0.8382 E(BOTTOM)= -1.641 E(TOP)= -0.035 1 2 184 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2534159 -4.2534159 -4.2534159 -0.9579604 0.2892461 :EIG00006: 0.2892461 0.2892461 0.3107782 0.3107782 0.3244450 :EIG00011: 0.3244450 0.3244450 0.6075061 1.7801550 1.8967814 :EIG00016: 1.8967814 1.8967814 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.208127 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2334 6.2211 7.7159 0.0303 0.0000 0.0000 0.0000 2.0995 5.6164 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: 0.0335 -0.7257 6.0138 -4.2370 0.7728 -0.0611 0.0040 -0.8007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1999 0.3281 0.2074 0.3386 6.9431 0.2133 0.0263 0.3209 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.936625 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7366 4.1527 0.0353 0.0088 0.0000 0.0000 0.0000 0.0143 0.0210 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: 1.6726 -0.8635 0.0425 -0.1495 0.0011 -2.0095 0.0013 -0.9089 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0640 0.3681 4.1101 0.3427 0.0341 0.2839 0.0076 0.2336 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.005941 :SUM : SUM OF EIGENVALUES = -23.631060435 :XSUM : SUM OF EIGENVALUES = -29.731604649 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 277.235816113 Phidc= 583.642998422 Eimp-TrlogGimp= -271.154168698 Tr(Sigma*G)/2-Phidc= -306.407182309 = 70.1552526113 sum_i Sigma_oo(i)*n(i)/2= 282.415133036 *n/2= 284.938218435 :EORB -22.5205144939 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.449810558 Ry :2S 001: 2S -71.124357370 Ry :2PP001: 2P* -61.909278736 Ry :2P 001: 2P -60.624062890 Ry :3S 001: 3S -7.165565093 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.671428703 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99855974 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.642670 0.000000 19932.187026 19937.829697 :RTO002: 2 14.948639 0.000000 304.063786 319.012425 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8611528 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2066872 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9366252 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00447 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7375080 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.3401960 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9222960 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1810363 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0148083 :DIS : CHARGE DISTANCE ( 0.1810363 for atom 1 spin 1) 0.0979223 :BIG check (qbig,qrms,qtot) 0.603D-01 0.908D-01 0.979D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.084438190177466E-005 2 :PLANE: INTERSTITIAL TOTAL 3.87569 DISTAN 0.492D+00 % :CHARG: CLM CHARGE TOTAL 2.90951 DISTAN 0.937D+00 % :REDuction and DMIX in Broyd: 0.9221 0.1844 :INFO : Dynamic rescale 0.331D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Bounds 0.678D-01 0.200D+00 0.133D+02 0.678D-01 :DIRM : MEMORY 8/8 RESCALE 3.308 RED 0.972 PRED 0.004 NEXT 0.008 :INFO : DMIXM and Projections 0.678D-01 0.754D-02 :DIRP : |BROYD|= 0.130D-01 |PRATT|= 0.238D-01 ANGLE= 6.9 DEGREES :DIRB : |BROYD|= 0.297D-01 |PRATT|= 0.851D-01 ANGLE= 47.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7415591 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.3363722 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9220687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46207333 ------- NiO.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.33774E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.52028E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1514308E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1514308E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6066468E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6066468E-03 :DEN : DENSITY INTEGRAL = -1367.14109446 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.30556 -2.30556 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.38056 -2.30556 -1.07500 v5,v5c,v5x -3.38056 -2.30556 -1.07500 :VZERY:v0,v0c,v0x -0.80508 0.00000 -0.80508 v5,v5c,v5x -0.80508 0.00000 -0.80508 :VZERX:v0,v0c,v0x -0.80508 0.00000 -0.80508 v5,v5c,v5x -0.80508 0.00000 -0.80508 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2690 E(BOTTOM)= -4.330 E(TOP)= -4.208 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.2753 E(BOTTOM)= -0.031 E(TOP)= 0.581 0 1 131 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)= -0.8371 E(BOTTOM)= -1.640 E(TOP)= -0.034 1 2 187 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2549666 -4.2549666 -4.2549666 -0.9569757 0.2881915 :EIG00006: 0.2881915 0.2881915 0.3096064 0.3096064 0.3254693 :EIG00011: 0.3254693 0.3254693 0.6081903 1.7810795 1.8972464 :EIG00016: 1.8972464 1.8972464 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.213453 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2336 6.2213 7.7208 0.0303 0.0000 0.0000 0.0000 2.1031 5.6177 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: 0.0335 -0.7247 6.0138 -4.2385 0.7545 -0.0620 0.0040 -0.8009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2001 0.3270 0.2075 0.3376 6.9663 0.2129 0.0263 0.3200 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.935155 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7365 4.1514 0.0352 0.0088 0.0000 0.0000 0.0000 0.0142 0.0210 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: 1.6725 -0.8625 0.0421 -0.1503 0.0011 -2.0221 0.0013 -0.9210 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0640 0.3672 4.1093 0.3417 0.0341 0.2839 0.0076 0.2333 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009062 :SUM : SUM OF EIGENVALUES = -23.641072977 :XSUM : SUM OF EIGENVALUES = -29.748246437 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 277.235816113 Phidc= 583.642998422 Eimp-TrlogGimp= -271.154168698 Tr(Sigma*G)/2-Phidc= -306.407182309 = 70.1552526113 sum_i Sigma_oo(i)*n(i)/2= 282.415133036 *n/2= 284.938218435 :EORB -22.5205144939 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.451650021 Ry :2S 001: 2S -71.126365220 Ry :2PP001: 2P* -61.911270071 Ry :2P 001: 2P -60.626055766 Ry :3S 001: 3S -7.167192595 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.670565954 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99856126 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.648436 0.000000 19932.200603 19937.849039 :RTO002: 2 14.947456 0.000000 304.064381 319.011838 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8604124 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2120145 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9351549 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00758 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7415591 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.3363722 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9220687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1686485 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0134226 :DIS : CHARGE DISTANCE ( 0.1686485 for atom 1 spin 1) 0.0910356 :BIG check (qbig,qrms,qtot) 0.562D-01 0.846D-01 0.910D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.908634079190454E-005 2 :PLANE: INTERSTITIAL TOTAL 3.88522 DISTAN 0.458D+00 % :CHARG: CLM CHARGE TOTAL 2.90949 DISTAN 0.872D+00 % :REDuction and DMIX in Broyd: 0.9335 0.1867 :INFO : Dynamic rescale 0.337D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Bounds 0.728D-01 0.200D+00 0.212D+01 0.728D-01 :DIRM : MEMORY 8/8 RESCALE 3.370 RED 0.932 PRED 0.008 NEXT 0.047 :INFO : DMIXM and Projections 0.728D-01 0.471D-01 :DIRP : |BROYD|= 0.185D+00 |PRATT|= 0.243D-01 ANGLE= 6.8 DEGREES :DIRB : |BROYD|= 0.413D+00 |PRATT|= 0.852D-01 ANGLE= 47.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7980401 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2836523 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9183077 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46099272 ------- NiO.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.34876E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.53731E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1566819E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1566819E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5366692E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5366692E-03 :DEN : DENSITY INTEGRAL = -1366.70960149 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.38269 -2.38269 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.46827 -2.38269 -1.08558 v5,v5c,v5x -3.46827 -2.38269 -1.08558 :VZERY:v0,v0c,v0x -0.81298 0.00000 -0.81298 v5,v5c,v5x -0.81298 0.00000 -0.81298 :VZERX:v0,v0c,v0x -0.81298 0.00000 -0.81298 v5,v5c,v5x -0.81298 0.00000 -0.81298 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2897 E(BOTTOM)= -4.350 E(TOP)= -4.229 1 2 160 LOCAL ORBITAL :E2_0001: E( 2)= 0.2593 E(BOTTOM)= -0.043 E(TOP)= 0.561 0 1 136 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)= -0.8219 E(BOTTOM)= -1.624 E(TOP)= -0.019 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2758382 -4.2758382 -4.2758382 -0.9434563 0.2740027 :EIG00006: 0.2740027 0.2740027 0.2938472 0.2938472 0.3394793 :EIG00011: 0.3394793 0.3394793 0.6177439 1.7940615 1.9039879 :EIG00016: 1.9039879 1.9039879 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.284540 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2365 6.2237 7.7868 0.0302 0.0000 0.0000 0.0000 2.1525 5.6343 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: 0.0338 -0.7134 6.0143 -4.2591 0.6228 -0.0662 0.0040 -0.7958 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2026 0.3121 0.2094 0.3242 7.1640 0.2108 0.0262 0.3090 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.915748 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7353 4.1344 0.0341 0.0086 0.0000 0.0000 0.0000 0.0141 0.0200 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: 1.6704 -0.8486 0.0388 -0.1535 0.0011 -2.1533 0.0011 -1.0379 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0650 0.3559 4.0956 0.3286 0.0331 0.2833 0.0075 0.2309 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.050599 :SUM : SUM OF EIGENVALUES = -23.774927603 :XSUM : SUM OF EIGENVALUES = -29.970202955 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 277.235816113 Phidc= 583.642998422 Eimp-TrlogGimp= -271.154168698 Tr(Sigma*G)/2-Phidc= -306.407182309 = 70.1552526113 sum_i Sigma_oo(i)*n(i)/2= 282.415133036 *n/2= 284.938218435 :EORB -22.5205144939 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.476480554 Ry :2S 001: 2S -71.153420314 Ry :2PP001: 2P* -61.938108258 Ry :2P 001: 2P -60.652914159 Ry :3S 001: 3S -7.189106447 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.658963262 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99858186 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.725662 0.000000 19932.385429 19938.111091 :RTO002: 2 14.935160 0.000000 304.072204 319.007363 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8502422 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2831219 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9157480 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.04911 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7980401 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2836523 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9183077 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032598 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0054992 :DIS : CHARGE DISTANCE ( 0.0054992 for atom 2 spin 1) 0.0043795 :BIG check (qbig,qrms,qtot) 0.183D-02 0.320D-02 0.438D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.347476024441726E-008 2 :PLANE: INTERSTITIAL TOTAL 4.01854 DISTAN 0.911D-02 % :CHARG: CLM CHARGE TOTAL 2.90917 DISTAN 0.385D-01 % :REDuction and DMIX in Broyd: 1.0913 0.2000 :INFO : Dynamic rescale 0.348D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Bounds 0.146D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.476 RED 0.043 PRED 0.047 NEXT 0.969 :INFO : DMIXM and Projections 0.103D+00 0.969D+00 :DIRP : |BROYD|= 0.221D-02 |PRATT|= 0.732D-03 ANGLE= 27.4 DEGREES :DIRB : |BROYD|= 0.655D-02 |PRATT|= 0.515D-02 ANGLE= 29.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7988033 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2832255 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9179712 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44885789 ------- NiO.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.34892E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.53747E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1566157E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1566157E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5338910E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5338910E-03 :DEN : DENSITY INTEGRAL = -1366.70448657 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.38368 -2.38368 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.46941 -2.38368 -1.08573 v5,v5c,v5x -3.46941 -2.38368 -1.08573 :VZERY:v0,v0c,v0x -0.81309 0.00000 -0.81309 v5,v5c,v5x -0.81309 0.00000 -0.81309 :VZERX:v0,v0c,v0x -0.81309 0.00000 -0.81309 v5,v5c,v5x -0.81309 0.00000 -0.81309 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2899 E(BOTTOM)= -4.350 E(TOP)= -4.230 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2592 E(BOTTOM)= -0.043 E(TOP)= 0.561 0 1 134 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)= -0.8220 E(BOTTOM)= -1.624 E(TOP)= -0.020 1 2 175 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2759983 -4.2759983 -4.2759983 -0.9435084 0.2739040 :EIG00006: 0.2739040 0.2739040 0.2937300 0.2937300 0.3393844 :EIG00011: 0.3393844 0.3393844 0.6177680 1.7942035 1.9040479 :EIG00016: 1.9040479 1.9040479 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.244954 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2363 6.2235 7.7476 0.0302 0.0000 0.0000 0.0000 2.1162 5.6314 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: 0.0838 -0.3052 6.0240 -4.2524 0.2104 -0.1487 0.0049 -0.6421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1524 0.2121 0.1995 0.2350 7.5372 0.2581 0.0252 0.2413 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.914317 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7348 4.1339 0.0339 0.0086 0.0000 0.0000 0.0000 0.0139 0.0200 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: 1.6738 -0.8470 0.3058 -0.0398 0.0010 -2.2692 0.0007 -1.5583 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0610 0.3102 3.8281 0.2674 0.0329 0.3293 0.0079 0.2537 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.008005 :SUM : SUM OF EIGENVALUES = -23.794303834 :XSUM : SUM OF EIGENVALUES = -29.871204366 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.294157617 Phidc= 584.365068606 Eimp-TrlogGimp= -272.231820444 Tr(Sigma*G)/2-Phidc= -306.070910989 = 70.2757908123 sum_i Sigma_oo(i)*n(i)/2= 283.426215121 *n/2= 285.780913844 :EORB -22.4957990056 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.476582918 Ry :2S 001: 2S -71.153624403 Ry :2PP001: 2P* -61.938300631 Ry :2P 001: 2P -60.653107679 Ry :3S 001: 3S -7.189277694 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.659299209 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99858205 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.720658 0.000000 19932.385912 19938.106569 :RTO002: 2 14.928035 0.000000 304.072008 319.000042 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8488744 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2435356 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9143174 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00673 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7988033 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2832255 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9179712 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0556967 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0060133 :DIS : CHARGE DISTANCE ( 0.0556967 for atom 1 spin 1) 0.0308550 :BIG check (qbig,qrms,qtot) 0.186D-01 0.280D-01 0.309D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.133526243426152E-005 2 :PLANE: INTERSTITIAL TOTAL 4.02012 DISTAN 0.167D+00 % :CHARG: CLM CHARGE TOTAL 2.90917 DISTAN 0.287D+00 % :REDuction and DMIX in Broyd: 1.0402 0.2000 :INFO : Dynamic rescale 0.344D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Bounds 0.516D-01 0.200D+00 0.119D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 3.441 RED 7.839 PRED 0.969 NEXT 0.084 :INFO : DMIXM and Projections 0.516D-01 0.840D-01 :DIRP : |BROYD|= 0.402D-01 |PRATT|= 0.667D-02 ANGLE= 172.2 DEGREES :DIRB : |BROYD|= 0.869D-01 |PRATT|= 0.202D-01 ANGLE= 133.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.7865973 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2941127 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9192900 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44118984 ------- NiO.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.34651E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.53390E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1556753E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1556753E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5506633E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5506633E-03 :DEN : DENSITY INTEGRAL = -1366.79539507 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.36707 -2.36707 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.45052 -2.36707 -1.08345 v5,v5c,v5x -3.45052 -2.36707 -1.08345 :VZERY:v0,v0c,v0x -0.81139 0.00000 -0.81139 v5,v5c,v5x -0.81139 0.00000 -0.81139 :VZERX:v0,v0c,v0x -0.81139 0.00000 -0.81139 v5,v5c,v5x -0.81139 0.00000 -0.81139 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2857 E(BOTTOM)= -4.346 E(TOP)= -4.225 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2624 E(BOTTOM)= -0.040 E(TOP)= 0.565 0 1 132 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)= -0.8247 E(BOTTOM)= -1.627 E(TOP)= -0.022 1 2 175 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2717386 -4.2717386 -4.2717386 -0.9460604 0.2767869 :EIG00006: 0.2767869 0.2767869 0.2969395 0.2969395 0.3368069 :EIG00011: 0.3368069 0.3368069 0.6158568 1.7914316 1.9026030 :EIG00016: 1.9026030 1.9026030 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.230370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2358 6.2232 7.7338 0.0302 0.0000 0.0000 0.0000 2.1059 5.6279 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: 0.0835 -0.3075 6.0243 -4.2479 0.2219 -0.1429 0.0050 -0.6352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1523 0.2161 0.1988 0.2387 7.5119 0.2582 0.0252 0.2438 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.917321 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7349 4.1365 0.0341 0.0086 0.0000 0.0000 0.0000 0.0139 0.0202 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: 1.6741 -0.8496 0.3132 -0.0403 0.0010 -2.2667 0.0007 -1.5221 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0608 0.3126 3.8232 0.2705 0.0331 0.3308 0.0079 0.2539 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999221 :SUM : SUM OF EIGENVALUES = -23.765518219 :XSUM : SUM OF EIGENVALUES = -29.823192796 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.294157617 Phidc= 584.365068606 Eimp-TrlogGimp= -272.231820444 Tr(Sigma*G)/2-Phidc= -306.070910989 = 70.2757908123 sum_i Sigma_oo(i)*n(i)/2= 283.426215121 *n/2= 285.780913844 :EORB -22.4957990056 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.471587353 Ry :2S 001: 2S -71.148078078 Ry :2PP001: 2P* -61.932809585 Ry :2P 001: 2P -60.647611430 Ry :3S 001: 3S -7.184799538 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.660964639 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99857779 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.708143 0.000000 19932.348561 19938.056704 :RTO002: 2 14.928191 0.000000 304.070562 318.998752 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8514286 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2289474 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9173210 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99770 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.7865973 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2941127 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9192900 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0904664 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0048242 :DIS : CHARGE DISTANCE ( 0.0904664 for atom 1 spin 1) 0.0476453 :BIG check (qbig,qrms,qtot) 0.302D-01 0.453D-01 0.476D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.730282605821013E-005 2 :PLANE: INTERSTITIAL TOTAL 3.99161 DISTAN 0.262D+00 % :CHARG: CLM CHARGE TOTAL 2.90924 DISTAN 0.465D+00 % :REDuction and DMIX in Broyd: 1.0091 0.2000 :INFO : Dynamic rescale 0.342D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Bounds 0.320D-01 0.200D+00 0.287D+01 0.320D-01 :DIRM : MEMORY 8/8 RESCALE 3.420 RED 1.610 PRED 0.084 NEXT 0.035 :INFO : DMIXM and Projections 0.320D-01 0.348D-01 :DIRP : |BROYD|= 0.472D-01 |PRATT|= 0.639D-02 ANGLE= 6.3 DEGREES :DIRB : |BROYD|= 0.101D+00 |PRATT|= 0.202D-01 ANGLE= 46.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8012616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2819156 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9168228 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44363640 ------- NiO.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.34946E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.53800E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1564933E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1564933E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5275810E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5275810E-03 :DEN : DENSITY INTEGRAL = -1366.69160147 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.38696 -2.38696 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.47319 -2.38696 -1.08623 v5,v5c,v5x -3.47319 -2.38696 -1.08623 :VZERY:v0,v0c,v0x -0.81345 0.00000 -0.81345 v5,v5c,v5x -0.81345 0.00000 -0.81345 :VZERX:v0,v0c,v0x -0.81345 0.00000 -0.81345 v5,v5c,v5x -0.81345 0.00000 -0.81345 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2903 E(BOTTOM)= -4.350 E(TOP)= -4.230 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.2589 E(BOTTOM)= -0.043 E(TOP)= 0.561 0 1 136 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)= -0.8222 E(BOTTOM)= -1.624 E(TOP)= -0.020 1 2 176 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2763847 -4.2763847 -4.2763847 -0.9436092 0.2736961 :EIG00006: 0.2736961 0.2736961 0.2934688 0.2934688 0.3391550 :EIG00011: 0.3391550 0.3391550 0.6179031 1.7947041 1.9042987 :EIG00016: 1.9042987 1.9042987 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.245508 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2361 6.2234 7.7485 0.0302 0.0000 0.0000 0.0000 2.1170 5.6316 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: 0.0838 -0.3050 6.0240 -4.2528 0.2098 -0.1491 0.0049 -0.6422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1523 0.2118 0.1993 0.2347 7.5388 0.2580 0.0252 0.2410 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.915683 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7349 4.1352 0.0338 0.0086 0.0000 0.0000 0.0000 0.0139 0.0200 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: 1.6740 -0.8472 0.3062 -0.0397 0.0010 -2.2703 0.0007 -1.5604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0609 0.3100 3.8290 0.2671 0.0328 0.3291 0.0079 0.2536 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009019 :SUM : SUM OF EIGENVALUES = -23.799138733 :XSUM : SUM OF EIGENVALUES = -29.879367944 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.294157617 Phidc= 584.365068606 Eimp-TrlogGimp= -272.231820444 Tr(Sigma*G)/2-Phidc= -306.070910989 = 70.2757908123 sum_i Sigma_oo(i)*n(i)/2= 283.426215121 *n/2= 285.780913844 :EORB -22.4957990056 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.476882120 Ry :2S 001: 2S -71.154159302 Ry :2PP001: 2P* -61.938808785 Ry :2P 001: 2P -60.653618438 Ry :3S 001: 3S -7.189696120 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.660350114 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99858261 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.715854 0.000000 19932.388466 19938.104320 :RTO002: 2 14.931756 0.000000 304.071873 319.003629 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8476753 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2440907 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9156835 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00745 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8012616 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2819156 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9168228 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0522112 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0028874 :DIS : CHARGE DISTANCE ( 0.0522112 for atom 1 spin 1) 0.0275493 :BIG check (qbig,qrms,qtot) 0.174D-01 0.261D-01 0.275D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.792077495320081E-006 2 :PLANE: INTERSTITIAL TOTAL 4.02552 DISTAN 0.155D+00 % :CHARG: CLM CHARGE TOTAL 2.90914 DISTAN 0.268D+00 % :REDuction and DMIX in Broyd: 1.0464 0.2000 :INFO : Dynamic rescale 0.339D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Bounds 0.554D-01 0.200D+00 0.177D+01 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 3.391 RED 0.579 PRED 0.035 NEXT 0.057 :INFO : DMIXM and Projections 0.554D-01 0.565D-01 :DIRP : |BROYD|= 0.255D-01 |PRATT|= 0.655D-02 ANGLE= 6.4 DEGREES :DIRB : |BROYD|= 0.541D-01 |PRATT|= 0.202D-01 ANGLE= 46.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8091515 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2753401 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9155084 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44080584 ------- NiO.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35106E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54022E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1569189E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1569189E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5151070E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5151070E-03 :DEN : DENSITY INTEGRAL = -1366.63709846 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.39770 -2.39770 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.48545 -2.39770 -1.08775 v5,v5c,v5x -3.48545 -2.39770 -1.08775 :VZERY:v0,v0c,v0x -0.81455 0.00000 -0.81455 v5,v5c,v5x -0.81455 0.00000 -0.81455 :VZERX:v0,v0c,v0x -0.81455 0.00000 -0.81455 v5,v5c,v5x -0.81455 0.00000 -0.81455 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2927 E(BOTTOM)= -4.353 E(TOP)= -4.233 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.2571 E(BOTTOM)= -0.044 E(TOP)= 0.558 0 1 135 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)= -0.8208 E(BOTTOM)= -1.623 E(TOP)= -0.019 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2788637 -4.2788637 -4.2788637 -0.9422462 0.2720475 :EIG00006: 0.2720475 0.2720475 0.2916190 0.2916190 0.3404708 :EIG00011: 0.3404708 0.3404708 0.6190336 1.7964788 1.9052330 :EIG00016: 1.9052330 1.9052330 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.253821 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2363 6.2235 7.7565 0.0302 0.0000 0.0000 0.0000 2.1229 5.6336 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: 0.0838 -0.3044 6.0234 -4.2557 0.2012 -0.1543 0.0049 -0.6489 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1525 0.2095 0.2001 0.2322 7.5553 0.2577 0.0253 0.2396 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.914646 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7349 4.1343 0.0337 0.0086 0.0000 0.0000 0.0000 0.0139 0.0198 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: 1.6739 -0.8458 0.2974 -0.0401 0.0010 -2.2819 0.0007 -1.5874 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0610 0.3087 3.8369 0.2650 0.0327 0.3281 0.0079 0.2533 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.014196 :SUM : SUM OF EIGENVALUES = -23.816700687 :XSUM : SUM OF EIGENVALUES = -29.908645486 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.294157617 Phidc= 584.365068606 Eimp-TrlogGimp= -272.231820444 Tr(Sigma*G)/2-Phidc= -306.070910989 = 70.2757908123 sum_i Sigma_oo(i)*n(i)/2= 283.426215121 *n/2= 285.780913844 :EORB -22.4957990056 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.479697293 Ry :2S 001: 2S -71.157401202 Ry :2PP001: 2P* -61.942005940 Ry :2P 001: 2P -60.656819855 Ry :3S 001: 3S -7.192309150 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.659858264 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99858518 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.721000 0.000000 19932.409665 19938.130666 :RTO002: 2 14.933677 0.000000 304.072385 319.006062 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8457804 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2524059 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9146456 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01283 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8091515 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2753401 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9155084 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0314883 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0025298 :DIS : CHARGE DISTANCE ( 0.0314883 for atom 1 spin 1) 0.0170091 :BIG check (qbig,qrms,qtot) 0.105D-01 0.158D-01 0.170D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.923142941279042E-006 2 :PLANE: INTERSTITIAL TOTAL 4.04404 DISTAN 0.980D-01 % :CHARG: CLM CHARGE TOTAL 2.90908 DISTAN 0.161D+00 % :REDuction and DMIX in Broyd: 1.0666 0.2000 :INFO : Dynamic rescale 0.335D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Bounds 0.914D-01 0.200D+00 0.120D+01 0.914D-01 :DIRM : MEMORY 8/8 RESCALE 3.352 RED 0.606 PRED 0.057 NEXT 0.084 :INFO : DMIXM and Projections 0.914D-01 0.837D-01 :DIRP : |BROYD|= 0.616D-02 |PRATT|= 0.677D-02 ANGLE= 5.0 DEGREES :DIRB : |BROYD|= 0.120D-01 |PRATT|= 0.201D-01 ANGLE= 47.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8108921 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2739528 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9151551 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43942127 ------- NiO.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35143E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54071E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1569380E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1569380E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5112568E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5112568E-03 :DEN : DENSITY INTEGRAL = -1366.62789486 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40014 -2.40014 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.48828 -2.40014 -1.08814 v5,v5c,v5x -3.48828 -2.40014 -1.08814 :VZERY:v0,v0c,v0x -0.81481 0.00000 -0.81481 v5,v5c,v5x -0.81481 0.00000 -0.81481 :VZERX:v0,v0c,v0x -0.81481 0.00000 -0.81481 v5,v5c,v5x -0.81481 0.00000 -0.81481 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2932 E(BOTTOM)= -4.353 E(TOP)= -4.233 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2567 E(BOTTOM)= -0.044 E(TOP)= 0.558 0 1 130 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)= -0.8205 E(BOTTOM)= -1.623 E(TOP)= -0.018 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2793333 -4.2793333 -4.2793333 -0.9419335 0.2717466 :EIG00006: 0.2717466 0.2717466 0.2912769 0.2912769 0.3407750 :EIG00011: 0.3407750 0.3407750 0.6193052 1.7968802 1.9054585 :EIG00016: 1.9054585 1.9054585 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255172 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2363 6.2235 7.7578 0.0302 0.0000 0.0000 0.0000 2.1240 5.6339 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: 0.0839 -0.3038 6.0235 -4.2561 0.2005 -0.1545 0.0049 -0.6485 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1525 0.2093 0.2001 0.2320 7.5573 0.2577 0.0253 0.2394 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.914401 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7349 4.1341 0.0337 0.0086 0.0000 0.0000 0.0000 0.0139 0.0198 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: 1.6739 -0.8455 0.2978 -0.0398 0.0010 -2.2813 0.0007 -1.5894 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0610 0.3086 3.8363 0.2648 0.0327 0.3280 0.0079 0.2533 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.015127 :SUM : SUM OF EIGENVALUES = -23.819559188 :XSUM : SUM OF EIGENVALUES = -29.913310807 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.294157617 Phidc= 584.365068606 Eimp-TrlogGimp= -272.231820444 Tr(Sigma*G)/2-Phidc= -306.070910989 = 70.2757908123 sum_i Sigma_oo(i)*n(i)/2= 283.426215121 *n/2= 285.780913844 :EORB -22.4957990056 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.480174307 Ry :2S 001: 2S -71.158006754 Ry :2PP001: 2P* -61.942597043 Ry :2P 001: 2P -60.657412352 Ry :3S 001: 3S -7.192806315 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.659568474 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99858571 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.721902 0.000000 19932.413100 19938.135002 :RTO002: 2 14.933792 0.000000 304.071968 319.005760 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8453828 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2537578 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9144009 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01354 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8108921 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2739528 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9151551 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0277503 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021541 :DIS : CHARGE DISTANCE ( 0.0277503 for atom 1 spin 1) 0.0149522 :BIG check (qbig,qrms,qtot) 0.925D-02 0.139D-01 0.150D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.063275295630785E-006 2 :PLANE: INTERSTITIAL TOTAL 4.04860 DISTAN 0.865D-01 % :CHARG: CLM CHARGE TOTAL 2.90907 DISTAN 0.142D+00 % :REDuction and DMIX in Broyd: 1.0705 0.2000 :INFO : Dynamic rescale 0.331D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Bounds 0.104D+00 0.200D+00 0.402D+01 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.313 RED 0.881 PRED 0.084 NEXT 0.025 :INFO : DMIXM and Projections 0.104D+00 0.249D-01 :DIRP : |BROYD|= 0.221D-01 |PRATT|= 0.671D-02 ANGLE= 5.7 DEGREES :DIRB : |BROYD|= 0.411D-01 |PRATT|= 0.201D-01 ANGLE= 49.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8166933 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2694508 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9138559 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43920825 ------- NiO.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35272E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54239E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1568166E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1568166E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4957814E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4957814E-03 :DEN : DENSITY INTEGRAL = -1366.60437004 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40848 -2.40848 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.49809 -2.40848 -1.08961 v5,v5c,v5x -3.49809 -2.40848 -1.08961 :VZERY:v0,v0c,v0x -0.81569 0.00000 -0.81569 v5,v5c,v5x -0.81569 0.00000 -0.81569 :VZERX:v0,v0c,v0x -0.81569 0.00000 -0.81569 v5,v5c,v5x -0.81569 0.00000 -0.81569 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2945 E(BOTTOM)= -4.355 E(TOP)= -4.235 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2557 E(BOTTOM)= -0.045 E(TOP)= 0.556 0 1 125 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)= -0.8193 E(BOTTOM)= -1.621 E(TOP)= -0.017 1 2 177 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2807196 -4.2807196 -4.2807196 -0.9408088 0.2708916 :EIG00006: 0.2708916 0.2708916 0.2902933 0.2902933 0.3418862 :EIG00011: 0.3418862 0.3418862 0.6202956 1.7982556 1.9062710 :EIG00016: 1.9062710 1.9062710 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.259992 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2365 6.2236 7.7624 0.0301 0.0000 0.0000 0.0000 2.1271 5.6353 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: 0.0809 -0.3143 6.0225 -4.2582 0.1880 -0.1640 0.0048 -0.6617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1556 0.2044 0.2011 0.2301 7.5744 0.2574 0.0254 0.2382 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.913364 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7349 4.1332 0.0336 0.0086 0.0000 0.0000 0.0000 0.0138 0.0198 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: 1.6735 -0.8446 0.2776 -0.0419 0.0010 -2.3449 0.0007 -1.6434 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.3067 3.8556 0.2629 0.0326 0.3273 0.0079 0.2528 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.017690 :SUM : SUM OF EIGENVALUES = -23.826303419 :XSUM : SUM OF EIGENVALUES = -29.923931841 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.294157617 Phidc= 584.365068606 Eimp-TrlogGimp= -272.231820444 Tr(Sigma*G)/2-Phidc= -306.070910989 = 70.2757908123 sum_i Sigma_oo(i)*n(i)/2= 283.426215121 *n/2= 285.780913844 :EORB -22.4957990056 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.481461513 Ry :2S 001: 2S -71.159788101 Ry :2PP001: 2P* -61.944321545 Ry :2P 001: 2P -60.659142354 Ry :3S 001: 3S -7.194280023 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.658001359 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99858736 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.727015 0.000000 19932.422149 19938.149165 :RTO002: 2 14.934719 0.000000 304.069186 319.003905 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8442966 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2585791 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9133640 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01624 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8166933 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2694508 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9138559 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0152026 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006940 :DIS : CHARGE DISTANCE ( 0.0152026 for atom 1 spin 1) 0.0079483 :BIG check (qbig,qrms,qtot) 0.507D-02 0.761D-02 0.795D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.292578364619706E-007 2 :PLANE: INTERSTITIAL TOTAL 4.06520 DISTAN 0.448D-01 % :CHARG: CLM CHARGE TOTAL 2.90904 DISTAN 0.775D-01 % :REDuction and DMIX in Broyd: 1.0842 0.2000 :INFO : Dynamic rescale 0.329D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Bounds 0.200D+00 0.200D+00 0.592D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.286 RED 0.543 PRED 0.025 NEXT 0.017 :INFO : DMIXM and Projections 0.200D+00 0.169D-01 :DIRP : |BROYD|= 0.485D-02 |PRATT|= 0.668D-02 ANGLE= 5.5 DEGREES :DIRB : |BROYD|= 0.944D-02 |PRATT|= 0.210D-01 ANGLE= 47.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8181009 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2683283 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9135708 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43874696 ------- NiO.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35302E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54279E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1568473E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1568473E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4930029E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4930029E-03 :DEN : DENSITY INTEGRAL = -1366.59572824 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41044 -2.41044 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50036 -2.41044 -1.08992 v5,v5c,v5x -3.50036 -2.41044 -1.08992 :VZERY:v0,v0c,v0x -0.81590 0.00000 -0.81590 v5,v5c,v5x -0.81590 0.00000 -0.81590 :VZERX:v0,v0c,v0x -0.81590 0.00000 -0.81590 v5,v5c,v5x -0.81590 0.00000 -0.81590 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2949 E(BOTTOM)= -4.355 E(TOP)= -4.235 1 2 160 LOCAL ORBITAL :E2_0001: E( 2)= 0.2554 E(BOTTOM)= -0.045 E(TOP)= 0.556 0 1 128 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)= -0.8191 E(BOTTOM)= -1.621 E(TOP)= -0.017 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2811212 -4.2811212 -4.2811212 -0.9405633 0.2706316 :EIG00006: 0.2706316 0.2706316 0.2899993 0.2899993 0.3421228 :EIG00011: 0.3421228 0.3421228 0.6205091 1.7985803 1.9064502 :EIG00016: 1.9064502 1.9064502 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.261158 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2365 6.2236 7.7635 0.0301 0.0000 0.0000 0.0000 2.1280 5.6355 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: 0.0810 -0.3139 6.0225 -4.2586 0.1875 -0.1642 0.0048 -0.6615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1556 0.2040 0.2011 0.2299 7.5760 0.2574 0.0254 0.2380 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.913196 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7349 4.1330 0.0336 0.0085 0.0000 0.0000 0.0000 0.0138 0.0197 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: 1.6735 -0.8443 0.2778 -0.0417 0.0010 -2.3446 0.0007 -1.6452 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.3065 3.8552 0.2626 0.0326 0.3272 0.0079 0.2528 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.018502 :SUM : SUM OF EIGENVALUES = -23.828927656 :XSUM : SUM OF EIGENVALUES = -29.928248373 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.294157617 Phidc= 584.365068606 Eimp-TrlogGimp= -272.231820444 Tr(Sigma*G)/2-Phidc= -306.070910989 = 70.2757908123 sum_i Sigma_oo(i)*n(i)/2= 283.426215121 *n/2= 285.780913844 :EORB -22.4957990056 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.481938132 Ry :2S 001: 2S -71.160335742 Ry :2PP001: 2P* -61.944862068 Ry :2P 001: 2P -60.659683544 Ry :3S 001: 3S -7.194704753 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657843792 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99858780 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.727678 0.000000 19932.426038 19938.153716 :RTO002: 2 14.934947 0.000000 304.069065 319.004012 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8439534 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2597453 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9131961 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01689 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8181009 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2683283 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9135708 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0119600 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005569 :DIS : CHARGE DISTANCE ( 0.0119600 for atom 1 spin 1) 0.0062584 :BIG check (qbig,qrms,qtot) 0.399D-02 0.599D-02 0.626D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.164124752061465E-007 2 :PLANE: INTERSTITIAL TOTAL 4.06885 DISTAN 0.353D-01 % :CHARG: CLM CHARGE TOTAL 2.90903 DISTAN 0.610D-01 % :REDuction and DMIX in Broyd: 1.0876 0.2000 :INFO : Dynamic rescale 0.326D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Bounds 0.254D+00 0.200D+00 0.809D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.258 RED 0.787 PRED 0.017 NEXT 0.012 :INFO : DMIXM and Projections 0.200D+00 0.124D-01 :DIRP : |BROYD|= 0.203D-02 |PRATT|= 0.522D-02 ANGLE= 5.2 DEGREES :DIRB : |BROYD|= 0.350D-02 |PRATT|= 0.165D-01 ANGLE= 43.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8186378 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2678991 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9134631 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43855805 ------- NiO.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35314E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54295E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1568623E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1568623E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4921217E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4921217E-03 :DEN : DENSITY INTEGRAL = -1366.59186919 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41121 -2.41121 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50126 -2.41121 -1.09005 v5,v5c,v5x -3.50126 -2.41121 -1.09005 :VZERY:v0,v0c,v0x -0.81597 0.00000 -0.81597 v5,v5c,v5x -0.81597 0.00000 -0.81597 :VZERX:v0,v0c,v0x -0.81597 0.00000 -0.81597 v5,v5c,v5x -0.81597 0.00000 -0.81597 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2951 E(BOTTOM)= -4.355 E(TOP)= -4.235 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.2553 E(BOTTOM)= -0.045 E(TOP)= 0.556 0 1 136 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)= -0.8190 E(BOTTOM)= -1.621 E(TOP)= -0.017 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2812837 -4.2812837 -4.2812837 -0.9404575 0.2705269 :EIG00006: 0.2705269 0.2705269 0.2898818 0.2898818 0.3422269 :EIG00011: 0.3422269 0.3422269 0.6205980 1.7987100 1.9065230 :EIG00016: 1.9065230 1.9065230 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.262073 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7644 0.0301 0.0000 0.0000 0.0000 2.1285 5.6359 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: 0.0810 -0.3137 6.0225 -4.2587 0.1873 -0.1644 0.0048 -0.6613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1556 0.2039 0.2011 0.2298 7.5772 0.2574 0.0254 0.2380 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.913116 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7349 4.1330 0.0336 0.0085 0.0000 0.0000 0.0000 0.0138 0.0197 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: 1.6735 -0.8442 0.2779 -0.0416 0.0010 -2.3442 0.0007 -1.6457 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.3065 3.8550 0.2626 0.0326 0.3271 0.0079 0.2528 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.018829 :SUM : SUM OF EIGENVALUES = -23.829927098 :XSUM : SUM OF EIGENVALUES = -29.929884772 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.294157617 Phidc= 584.365068606 Eimp-TrlogGimp= -272.231820444 Tr(Sigma*G)/2-Phidc= -306.070910989 = 70.2757908123 sum_i Sigma_oo(i)*n(i)/2= 283.426215121 *n/2= 285.780913844 :EORB -22.4957990056 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.482197009 Ry :2S 001: 2S -71.160588768 Ry :2PP001: 2P* -61.945116913 Ry :2P 001: 2P -60.659938184 Ry :3S 001: 3S -7.194876763 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657786628 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99858798 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728015 0.000000 19932.428577 19938.156592 :RTO002: 2 14.935005 0.000000 304.069148 319.004153 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8438251 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2606612 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9131165 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01760 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8186378 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2678991 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9134631 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0099930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005108 :DIS : CHARGE DISTANCE ( 0.0099930 for atom 1 spin 1) 0.0052519 :BIG check (qbig,qrms,qtot) 0.333D-02 0.500D-02 0.525D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.644664532327707E-007 2 :PLANE: INTERSTITIAL TOTAL 4.07039 DISTAN 0.297D-01 % :CHARG: CLM CHARGE TOTAL 2.90902 DISTAN 0.512D-01 % :REDuction and DMIX in Broyd: 1.0896 0.2000 :INFO : Dynamic rescale 0.323D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Bounds 0.238D+00 0.200D+00 0.889D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.232 RED 0.840 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.200D+00 0.113D-01 :DIRP : |BROYD|= 0.346D-02 |PRATT|= 0.435D-02 ANGLE= 5.4 DEGREES :DIRB : |BROYD|= 0.707D-02 |PRATT|= 0.139D-01 ANGLE= 46.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8197010 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2670285 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9132705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43848019 ------- NiO.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35336E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54325E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1569200E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1569200E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4905702E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4905702E-03 :DEN : DENSITY INTEGRAL = -1366.58474450 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41268 -2.41268 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50295 -2.41268 -1.09027 v5,v5c,v5x -3.50295 -2.41268 -1.09027 :VZERY:v0,v0c,v0x -0.81612 0.00000 -0.81612 v5,v5c,v5x -0.81612 0.00000 -0.81612 :VZERX:v0,v0c,v0x -0.81612 0.00000 -0.81612 v5,v5c,v5x -0.81612 0.00000 -0.81612 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2954 E(BOTTOM)= -4.355 E(TOP)= -4.235 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2551 E(BOTTOM)= -0.045 E(TOP)= 0.556 0 1 133 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)= -0.8188 E(BOTTOM)= -1.621 E(TOP)= -0.017 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2816027 -4.2816027 -4.2816027 -0.9402683 0.2703179 :EIG00006: 0.2703179 0.2703179 0.2896464 0.2896464 0.3424098 :EIG00011: 0.3424098 0.3424098 0.6207572 1.7989555 1.9066573 :EIG00016: 1.9066573 1.9066573 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.262996 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2237 7.7653 0.0301 0.0000 0.0000 0.0000 2.1292 5.6361 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: 0.0811 -0.3133 6.0226 -4.2590 0.1867 -0.1647 0.0048 -0.6611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1555 0.2038 0.2011 0.2296 7.5786 0.2574 0.0254 0.2379 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.913001 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7349 4.1329 0.0335 0.0085 0.0000 0.0000 0.0000 0.0138 0.0197 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: 1.6735 -0.8440 0.2782 -0.0415 0.0010 -2.3439 0.0007 -1.6474 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.3063 3.8546 0.2624 0.0326 0.3270 0.0079 0.2528 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.019481 :SUM : SUM OF EIGENVALUES = -23.832070262 :XSUM : SUM OF EIGENVALUES = -29.933426773 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.294157617 Phidc= 584.365068606 Eimp-TrlogGimp= -272.231820444 Tr(Sigma*G)/2-Phidc= -306.070910989 = 70.2757908123 sum_i Sigma_oo(i)*n(i)/2= 283.426215121 *n/2= 285.780913844 :EORB -22.4957990056 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.482597592 Ry :2S 001: 2S -71.161025313 Ry :2PP001: 2P* -61.945550251 Ry :2P 001: 2P -60.660371811 Ry :3S 001: 3S -7.195213508 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657726358 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99858832 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728591 0.000000 19932.431925 19938.160516 :RTO002: 2 14.935419 0.000000 304.069296 319.004715 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8435641 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2615846 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9130006 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01815 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8197010 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2670285 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9132705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0074625 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003319 :DIS : CHARGE DISTANCE ( 0.0074625 for atom 1 spin 1) 0.0038972 :BIG check (qbig,qrms,qtot) 0.249D-02 0.373D-02 0.390D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.092431868712960E-007 2 :PLANE: INTERSTITIAL TOTAL 4.07303 DISTAN 0.225D-01 % :CHARG: CLM CHARGE TOTAL 2.90901 DISTAN 0.382D-01 % :REDuction and DMIX in Broyd: 1.0922 0.2000 :INFO : Dynamic rescale 0.312D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Bounds 0.267D+00 0.200D+00 0.262D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.120 RED 0.748 PRED 0.011 NEXT 0.038 :INFO : DMIXM and Projections 0.200D+00 0.382D-01 :DIRP : |BROYD|= 0.971D-02 |PRATT|= 0.319D-02 ANGLE= 5.1 DEGREES :DIRB : |BROYD|= 0.197D-01 |PRATT|= 0.103D-01 ANGLE= 46.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8227072 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2645818 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9127109 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43832706 ------- NiO.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35399E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54411E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1570686E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1570686E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4861459E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4861459E-03 :DEN : DENSITY INTEGRAL = -1366.56582926 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41687 -2.41687 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50777 -2.41687 -1.09090 v5,v5c,v5x -3.50777 -2.41687 -1.09090 :VZERY:v0,v0c,v0x -0.81655 0.00000 -0.81655 v5,v5c,v5x -0.81655 0.00000 -0.81655 :VZERX:v0,v0c,v0x -0.81655 0.00000 -0.81655 v5,v5c,v5x -0.81655 0.00000 -0.81655 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2963 E(BOTTOM)= -4.356 E(TOP)= -4.236 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.2544 E(BOTTOM)= -0.046 E(TOP)= 0.555 0 1 131 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)= -0.8182 E(BOTTOM)= -1.620 E(TOP)= -0.016 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2824739 -4.2824739 -4.2824739 -0.9397113 0.2697524 :EIG00006: 0.2697524 0.2697524 0.2890084 0.2890084 0.3429532 :EIG00011: 0.3429532 0.3429532 0.6212255 1.7996585 1.9070506 :EIG00016: 1.9070506 1.9070506 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.266009 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2237 7.7682 0.0301 0.0000 0.0000 0.0000 2.1313 5.6369 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: 0.0812 -0.3125 6.0226 -4.2599 0.1858 -0.1650 0.0048 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1555 0.2032 0.2011 0.2291 7.5824 0.2574 0.0253 0.2376 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.912546 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7348 4.1325 0.0335 0.0085 0.0000 0.0000 0.0000 0.0138 0.0197 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: 1.6734 -0.8435 0.2787 -0.0411 0.0010 -2.3436 0.0007 -1.6510 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.3060 3.8539 0.2620 0.0325 0.3267 0.0079 0.2528 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.021233 :SUM : SUM OF EIGENVALUES = -23.837582497 :XSUM : SUM OF EIGENVALUES = -29.942475793 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.294157617 Phidc= 584.365068606 Eimp-TrlogGimp= -272.231820444 Tr(Sigma*G)/2-Phidc= -306.070910989 = 70.2757908123 sum_i Sigma_oo(i)*n(i)/2= 283.426215121 *n/2= 285.780913844 :EORB -22.4957990056 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.483688694 Ry :2S 001: 2S -71.162221013 Ry :2PP001: 2P* -61.946736414 Ry :2P 001: 2P -60.661558838 Ry :3S 001: 3S -7.196134208 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657464567 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99858928 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.730345 0.000000 19932.441134 19938.171479 :RTO002: 2 14.935536 0.000000 304.069585 319.005122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8428573 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2645987 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9125459 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.02000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8227072 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2645818 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9127109 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001691 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001309 :DIS : CHARGE DISTANCE ( 0.0001691 for atom 1 spin 1) 0.0001500 :BIG check (qbig,qrms,qtot) 0.564D-04 0.107D-03 0.150D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.611752128652648E-010 2 :PLANE: INTERSTITIAL TOTAL 4.08070 DISTAN 0.622D-03 % :CHARG: CLM CHARGE TOTAL 2.90899 DISTAN 0.129D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.315D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Bounds 0.400D+00 0.200D+00 0.112D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 3.148 RED 0.033 PRED 0.038 NEXT 0.897 :INFO : DMIXM and Projections 0.112D+00 0.897D+00 :DIRP : |BROYD|= 0.578D-04 |PRATT|= 0.497D-04 ANGLE= 29.0 DEGREES :DIRB : |BROYD|= 0.363D-03 |PRATT|= 0.191D-03 ANGLE= 46.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8227108 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2645956 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9126936 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43793591 ------- NiO.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35400E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54410E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1570752E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1570752E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4863467E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4863467E-03 :DEN : DENSITY INTEGRAL = -1366.56629824 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41688 -2.41688 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50778 -2.41688 -1.09090 v5,v5c,v5x -3.50778 -2.41688 -1.09090 :VZERY:v0,v0c,v0x -0.81655 0.00000 -0.81655 v5,v5c,v5x -0.81655 0.00000 -0.81655 :VZERX:v0,v0c,v0x -0.81655 0.00000 -0.81655 v5,v5c,v5x -0.81655 0.00000 -0.81655 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2963 E(BOTTOM)= -4.356 E(TOP)= -4.236 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.2545 E(BOTTOM)= -0.046 E(TOP)= 0.555 0 1 132 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)= -0.8182 E(BOTTOM)= -1.620 E(TOP)= -0.016 1 2 186 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2824547 -4.2824547 -4.2824547 -0.9397122 0.2697685 :EIG00006: 0.2697685 0.2697685 0.2890251 0.2890251 0.3429514 :EIG00011: 0.3429514 0.3429514 0.6212282 1.7996624 1.9070563 :EIG00016: 1.9070563 1.9070563 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255408 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7577 0.0301 0.0000 0.0000 0.0000 2.1164 5.6414 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: 0.0336 -0.7161 6.0144 -4.2657 0.5647 -0.0704 0.0039 -0.7974 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2030 0.3070 0.2093 0.3199 7.1931 0.2077 0.0262 0.3037 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911136 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1314 0.0334 0.0085 0.0000 0.0000 0.0000 0.0137 0.0197 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: 1.6704 -0.8450 0.0368 -0.1586 0.0010 -2.2510 0.0010 -1.1020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0642 0.3525 4.0947 0.3237 0.0324 0.2836 0.0075 0.2270 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009337 :SUM : SUM OF EIGENVALUES = -23.842706650 :XSUM : SUM OF EIGENVALUES = -29.918257987 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.558934272 Phidc= 584.76247124 Eimp-TrlogGimp= -272.719280095 Tr(Sigma*G)/2-Phidc= -306.203536968 = 70.3054744569 sum_i Sigma_oo(i)*n(i)/2= 283.675572475 *n/2= 286.096054176 :EORB -22.5055468361 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.483670976 Ry :2S 001: 2S -71.162197941 Ry :2PP001: 2P* -61.946713905 Ry :2P 001: 2P -60.661536275 Ry :3S 001: 3S -7.196114402 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657481598 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99858927 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728738 0.000000 19932.441090 19938.169829 :RTO002: 2 14.932241 0.000000 304.069637 319.001878 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8426828 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2539970 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9111365 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00782 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8227108 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2645956 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9126936 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0148543 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017499 :DIS : CHARGE DISTANCE ( 0.0148543 for atom 1 spin 1) 0.0083021 :BIG check (qbig,qrms,qtot) 0.495D-02 0.748D-02 0.830D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.917124695771749E-007 2 :PLANE: INTERSTITIAL TOTAL 4.08073 DISTAN 0.463D-01 % :CHARG: CLM CHARGE TOTAL 2.90898 DISTAN 0.790D-01 % :REDuction and DMIX in Broyd: 1.0835 0.2000 :INFO : Dynamic rescale 0.314D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Bounds 0.558D-01 0.200D+00 0.651D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 3.137 RED 9.999 PRED 0.897 NEXT 0.015 :INFO : DMIXM and Projections 0.558D-01 0.154D-01 :DIRP : |BROYD|= 0.179D-02 |PRATT|= 0.184D-02 ANGLE= 173.4 DEGREES :DIRB : |BROYD|= 0.357D-02 |PRATT|= 0.595D-02 ANGLE= 133.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8221569 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2650310 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9128121 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45305447 ------- NiO.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35388E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54395E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1570316E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1570316E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4868075E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4868075E-03 :DEN : DENSITY INTEGRAL = -1366.56910855 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41611 -2.41611 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50689 -2.41611 -1.09079 v5,v5c,v5x -3.50689 -2.41611 -1.09079 :VZERY:v0,v0c,v0x -0.81648 0.00000 -0.81648 v5,v5c,v5x -0.81648 0.00000 -0.81648 :VZERX:v0,v0c,v0x -0.81648 0.00000 -0.81648 v5,v5c,v5x -0.81648 0.00000 -0.81648 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2961 E(BOTTOM)= -4.356 E(TOP)= -4.236 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2545 E(BOTTOM)= -0.046 E(TOP)= 0.555 0 1 131 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)= -0.8183 E(BOTTOM)= -1.620 E(TOP)= -0.016 1 2 186 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2823199 -4.2823199 -4.2823199 -0.9398138 0.2698517 :EIG00006: 0.2698517 0.2698517 0.2891210 0.2891210 0.3428532 :EIG00011: 0.3428532 0.3428532 0.6211395 1.7995292 1.9069771 :EIG00016: 1.9069771 1.9069771 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255123 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7575 0.0301 0.0000 0.0000 0.0000 2.1161 5.6414 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: 0.0335 -0.7162 6.0144 -4.2655 0.5647 -0.0704 0.0039 -0.7975 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2030 0.3070 0.2093 0.3200 7.1928 0.2076 0.0262 0.3037 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911216 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1315 0.0334 0.0085 0.0000 0.0000 0.0000 0.0137 0.0197 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: 1.6704 -0.8451 0.0368 -0.1587 0.0010 -2.2512 0.0010 -1.1019 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0642 0.3526 4.0947 0.3238 0.0324 0.2836 0.0075 0.2270 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009080 :SUM : SUM OF EIGENVALUES = -23.841991602 :XSUM : SUM OF EIGENVALUES = -29.917118847 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.558934272 Phidc= 584.76247124 Eimp-TrlogGimp= -272.719280095 Tr(Sigma*G)/2-Phidc= -306.203536968 = 70.3054744569 sum_i Sigma_oo(i)*n(i)/2= 283.675572475 *n/2= 286.096054176 :EORB -22.5055468361 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.483501063 Ry :2S 001: 2S -71.162014235 Ry :2PP001: 2P* -61.946531514 Ry :2P 001: 2P -60.661353764 Ry :3S 001: 3S -7.195971456 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657500366 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99858911 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728496 0.000000 19932.439574 19938.168070 :RTO002: 2 14.932293 0.000000 304.069487 319.001780 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8428128 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2537122 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9112156 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00774 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8221569 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2650310 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9128121 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0157922 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018180 :DIS : CHARGE DISTANCE ( 0.0157922 for atom 1 spin 1) 0.0088051 :BIG check (qbig,qrms,qtot) 0.526D-02 0.795D-02 0.881D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.010938753998296E-006 2 :PLANE: INTERSTITIAL TOTAL 4.07933 DISTAN 0.493D-01 % :CHARG: CLM CHARGE TOTAL 2.90899 DISTAN 0.839D-01 % :REDuction and DMIX in Broyd: 1.0825 0.2000 :INFO : Dynamic rescale 0.313D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Bounds 0.525D-01 0.200D+00 0.124D+02 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 3.133 RED 1.062 PRED 0.015 NEXT 0.008 :INFO : DMIXM and Projections 0.525D-01 0.808D-02 :DIRP : |BROYD|= 0.439D-02 |PRATT|= 0.184D-02 ANGLE= 5.9 DEGREES :DIRB : |BROYD|= 0.834D-02 |PRATT|= 0.595D-02 ANGLE= 47.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8234761 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2640349 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9124890 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45309931 ------- NiO.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35417E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54432E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1571160E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1571160E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4855013E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4855013E-03 :DEN : DENSITY INTEGRAL = -1366.56345269 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41797 -2.41797 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50904 -2.41797 -1.09107 v5,v5c,v5x -3.50904 -2.41797 -1.09107 :VZERY:v0,v0c,v0x -0.81666 0.00000 -0.81666 v5,v5c,v5x -0.81666 0.00000 -0.81666 :VZERX:v0,v0c,v0x -0.81666 0.00000 -0.81666 v5,v5c,v5x -0.81666 0.00000 -0.81666 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2964 E(BOTTOM)= -4.356 E(TOP)= -4.236 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2544 E(BOTTOM)= -0.046 E(TOP)= 0.555 0 1 133 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)= -0.8181 E(BOTTOM)= -1.620 E(TOP)= -0.016 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2826036 -4.2826036 -4.2826036 -0.9395786 0.2696843 :EIG00006: 0.2696843 0.2696843 0.2889247 0.2889247 0.3430784 :EIG00011: 0.3430784 0.3430784 0.6213544 1.7998504 1.9071728 :EIG00016: 1.9071728 1.9071728 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255905 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7582 0.0301 0.0000 0.0000 0.0000 2.1167 5.6415 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: 0.0335 -0.7167 6.0143 -4.2658 0.5470 -0.0725 0.0039 -0.7995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2031 0.3068 0.2093 0.3198 7.2112 0.2072 0.0262 0.3035 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911078 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1314 0.0334 0.0085 0.0000 0.0000 0.0000 0.0137 0.0197 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: 1.6704 -0.8449 0.0356 -0.1636 0.0010 -2.2754 0.0010 -1.1167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0642 0.3525 4.0958 0.3236 0.0324 0.2835 0.0075 0.2267 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009606 :SUM : SUM OF EIGENVALUES = -23.843287280 :XSUM : SUM OF EIGENVALUES = -29.919120756 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.558934272 Phidc= 584.76247124 Eimp-TrlogGimp= -272.719280095 Tr(Sigma*G)/2-Phidc= -306.203536968 = 70.3054744569 sum_i Sigma_oo(i)*n(i)/2= 283.675572475 *n/2= 286.096054176 :EORB -22.5055468361 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.483853111 Ry :2S 001: 2S -71.162405162 Ry :2PP001: 2P* -61.946918481 Ry :2P 001: 2P -60.661741098 Ry :3S 001: 3S -7.196273485 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657434668 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99858947 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728902 0.000000 19932.442838 19938.171739 :RTO002: 2 14.932313 0.000000 304.069718 319.002031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8425010 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2544946 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9110780 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00807 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8234761 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2640349 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9124890 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0134287 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016084 :DIS : CHARGE DISTANCE ( 0.0134287 for atom 1 spin 1) 0.0075186 :BIG check (qbig,qrms,qtot) 0.448D-02 0.676D-02 0.752D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.138283451715399E-007 2 :PLANE: INTERSTITIAL TOTAL 4.08279 DISTAN 0.414D-01 % :CHARG: CLM CHARGE TOTAL 2.90898 DISTAN 0.717D-01 % :REDuction and DMIX in Broyd: 1.0851 0.2000 :INFO : Dynamic rescale 0.314D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Bounds 0.615D-01 0.200D+00 0.164D+02 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 3.140 RED 0.853 PRED 0.008 NEXT 0.006 :INFO : DMIXM and Projections 0.615D-01 0.609D-02 :DIRP : |BROYD|= 0.141D-03 |PRATT|= 0.182D-02 ANGLE= 27.3 DEGREES :DIRB : |BROYD|= 0.539D-03 |PRATT|= 0.595D-02 ANGLE= 108.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8234884 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2640691 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9124425 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45302101 ------- NiO.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35418E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54431E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1571175E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1571175E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4856471E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4856471E-03 :DEN : DENSITY INTEGRAL = -1366.56465139 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41800 -2.41800 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50909 -2.41800 -1.09108 v5,v5c,v5x -3.50909 -2.41800 -1.09108 :VZERY:v0,v0c,v0x -0.81667 0.00000 -0.81667 v5,v5c,v5x -0.81667 0.00000 -0.81667 :VZERX:v0,v0c,v0x -0.81667 0.00000 -0.81667 v5,v5c,v5x -0.81667 0.00000 -0.81667 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2964 E(BOTTOM)= -4.356 E(TOP)= -4.236 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.2544 E(BOTTOM)= -0.046 E(TOP)= 0.555 0 1 132 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)= -0.8181 E(BOTTOM)= -1.620 E(TOP)= -0.016 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2825587 -4.2825587 -4.2825587 -0.9395833 0.2697218 :EIG00006: 0.2697218 0.2697218 0.2889632 0.2889632 0.3430712 :EIG00011: 0.3430712 0.3430712 0.6213603 1.7998592 1.9071849 :EIG00016: 1.9071849 1.9071849 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255771 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7581 0.0301 0.0000 0.0000 0.0000 2.1166 5.6415 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: 0.0335 -0.7167 6.0143 -4.2658 0.5471 -0.0725 0.0039 -0.7995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2031 0.3069 0.2093 0.3198 7.2111 0.2072 0.0262 0.3035 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911158 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1314 0.0334 0.0085 0.0000 0.0000 0.0000 0.0137 0.0197 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: 1.6704 -0.8449 0.0356 -0.1636 0.0010 -2.2754 0.0010 -1.1167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0642 0.3525 4.0958 0.3236 0.0324 0.2835 0.0075 0.2267 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009495 :SUM : SUM OF EIGENVALUES = -23.842775074 :XSUM : SUM OF EIGENVALUES = -29.918220717 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.558934272 Phidc= 584.76247124 Eimp-TrlogGimp= -272.719280095 Tr(Sigma*G)/2-Phidc= -306.203536968 = 70.3054744569 sum_i Sigma_oo(i)*n(i)/2= 283.675572475 *n/2= 286.096054176 :EORB -22.5055468361 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.483795761 Ry :2S 001: 2S -71.162347296 Ry :2PP001: 2P* -61.946860469 Ry :2P 001: 2P -60.661683103 Ry :3S 001: 3S -7.196227285 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657447564 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99858945 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728703 0.000000 19932.442507 19938.171210 :RTO002: 2 14.932748 0.000000 304.069715 319.002463 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8424947 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2543607 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9111579 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00801 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8234884 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2640691 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9124425 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0137148 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014998 :DIS : CHARGE DISTANCE ( 0.0137148 for atom 1 spin 1) 0.0076073 :BIG check (qbig,qrms,qtot) 0.457D-02 0.690D-02 0.761D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.166974536681887E-007 2 :PLANE: INTERSTITIAL TOTAL 4.08290 DISTAN 0.415D-01 % :CHARG: CLM CHARGE TOTAL 2.90898 DISTAN 0.729D-01 % :REDuction and DMIX in Broyd: 1.0849 0.2000 :INFO : Dynamic rescale 0.315D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Bounds 0.605D-01 0.200D+00 0.181D+02 0.605D-01 :DIRM : MEMORY 8/8 RESCALE 3.150 RED 1.016 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.605D-01 0.551D-02 :DIRP : |BROYD|= 0.168D-03 |PRATT|= 0.180D-02 ANGLE= 9.2 DEGREES :DIRB : |BROYD|= 0.332D-03 |PRATT|= 0.596D-02 ANGLE= 83.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8235313 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2640492 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9124195 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45306246 ------- NiO.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35419E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54433E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1571177E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1571177E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4856168E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4856168E-03 :DEN : DENSITY INTEGRAL = -1366.56522406 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41807 -2.41807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50916 -2.41807 -1.09109 v5,v5c,v5x -3.50916 -2.41807 -1.09109 :VZERY:v0,v0c,v0x -0.81667 0.00000 -0.81667 v5,v5c,v5x -0.81667 0.00000 -0.81667 :VZERX:v0,v0c,v0x -0.81667 0.00000 -0.81667 v5,v5c,v5x -0.81667 0.00000 -0.81667 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2963 E(BOTTOM)= -4.356 E(TOP)= -4.236 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2544 E(BOTTOM)= -0.046 E(TOP)= 0.555 0 1 132 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)= -0.8181 E(BOTTOM)= -1.620 E(TOP)= -0.016 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2825459 -4.2825459 -4.2825459 -0.9395765 0.2697338 :EIG00006: 0.2697338 0.2697338 0.2889751 0.2889751 0.3430773 :EIG00011: 0.3430773 0.3430773 0.6213696 1.7998711 1.9071955 :EIG00016: 1.9071955 1.9071955 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255636 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7580 0.0301 0.0000 0.0000 0.0000 2.1166 5.6414 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: 0.0335 -0.7167 6.0143 -4.2658 0.5470 -0.0725 0.0039 -0.7995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2031 0.3069 0.2093 0.3198 7.2109 0.2072 0.0262 0.3035 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911139 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1314 0.0334 0.0085 0.0000 0.0000 0.0000 0.0137 0.0197 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: 1.6704 -0.8449 0.0356 -0.1636 0.0010 -2.2754 0.0010 -1.1167 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0642 0.3525 4.0958 0.3236 0.0324 0.2835 0.0075 0.2267 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009456 :SUM : SUM OF EIGENVALUES = -23.842563031 :XSUM : SUM OF EIGENVALUES = -29.917840376 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.558934272 Phidc= 584.76247124 Eimp-TrlogGimp= -272.719280095 Tr(Sigma*G)/2-Phidc= -306.203536968 = 70.3054744569 sum_i Sigma_oo(i)*n(i)/2= 283.675572475 *n/2= 286.096054176 :EORB -22.5055468361 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.483759226 Ry :2S 001: 2S -71.162320871 Ry :2PP001: 2P* -61.946832558 Ry :2P 001: 2P -60.661655343 Ry :3S 001: 3S -7.196214245 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657436447 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99858945 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728663 0.000000 19932.442144 19938.170807 :RTO002: 2 14.932519 0.000000 304.069682 319.002201 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8424891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2542250 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9111393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00785 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8235313 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2640492 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9124195 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0139176 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015158 :DIS : CHARGE DISTANCE ( 0.0139176 for atom 1 spin 1) 0.0077167 :BIG check (qbig,qrms,qtot) 0.464D-02 0.700D-02 0.772D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.297665681981706E-007 2 :PLANE: INTERSTITIAL TOTAL 4.08303 DISTAN 0.418D-01 % :CHARG: CLM CHARGE TOTAL 2.90898 DISTAN 0.739D-01 % :REDuction and DMIX in Broyd: 1.0847 0.2000 :INFO : Dynamic rescale 0.315D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Bounds 0.598D-01 0.200D+00 0.157D+02 0.598D-01 :DIRM : MEMORY 8/8 RESCALE 3.153 RED 1.012 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.598D-01 0.639D-02 :DIRP : |BROYD|= 0.100D-02 |PRATT|= 0.180D-02 ANGLE= 171.8 DEGREES :DIRB : |BROYD|= 0.198D-02 |PRATT|= 0.596D-02 ANGLE= 130.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8232317 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2642791 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9124892 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45308199 ------- NiO.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35412E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54424E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1571151E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1571151E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4862312E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4862312E-03 :DEN : DENSITY INTEGRAL = -1366.56657264 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41765 -2.41765 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50867 -2.41765 -1.09102 v5,v5c,v5x -3.50867 -2.41765 -1.09102 :VZERY:v0,v0c,v0x -0.81663 0.00000 -0.81663 v5,v5c,v5x -0.81663 0.00000 -0.81663 :VZERX:v0,v0c,v0x -0.81663 0.00000 -0.81663 v5,v5c,v5x -0.81663 0.00000 -0.81663 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2963 E(BOTTOM)= -4.356 E(TOP)= -4.236 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2545 E(BOTTOM)= -0.046 E(TOP)= 0.555 0 1 135 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)= -0.8181 E(BOTTOM)= -1.620 E(TOP)= -0.016 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2824746 -4.2824746 -4.2824746 -0.9396268 0.2697781 :EIG00006: 0.2697781 0.2697781 0.2890260 0.2890260 0.3430294 :EIG00011: 0.3430294 0.3430294 0.6213234 1.7998015 1.9071551 :EIG00016: 1.9071551 1.9071551 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255769 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7581 0.0301 0.0000 0.0000 0.0000 2.1165 5.6416 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: 0.0335 -0.7167 6.0143 -4.2657 0.5471 -0.0726 0.0039 -0.7996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2031 0.3069 0.2093 0.3198 7.2111 0.2072 0.0262 0.3036 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911173 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1315 0.0334 0.0085 0.0000 0.0000 0.0000 0.0137 0.0197 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: 1.6704 -0.8449 0.0356 -0.1637 0.0010 -2.2752 0.0010 -1.1166 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0642 0.3525 4.0959 0.3236 0.0324 0.2835 0.0075 0.2267 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009322 :SUM : SUM OF EIGENVALUES = -23.842152090 :XSUM : SUM OF EIGENVALUES = -29.917183294 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.558934272 Phidc= 584.76247124 Eimp-TrlogGimp= -272.719280095 Tr(Sigma*G)/2-Phidc= -306.203536968 = 70.3054744569 sum_i Sigma_oo(i)*n(i)/2= 283.675572475 *n/2= 286.096054176 :EORB -22.5055468361 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.483691509 Ry :2S 001: 2S -71.162230421 Ry :2PP001: 2P* -61.946744736 Ry :2P 001: 2P -60.661567266 Ry :3S 001: 3S -7.196138563 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657476214 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99858937 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728573 0.000000 19932.441660 19938.170232 :RTO002: 2 14.932476 0.000000 304.069748 319.002224 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8425609 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2543586 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9111734 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00809 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8232317 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2642791 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9124892 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0140196 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015481 :DIS : CHARGE DISTANCE ( 0.0140196 for atom 1 spin 1) 0.0077839 :BIG check (qbig,qrms,qtot) 0.467D-02 0.705D-02 0.778D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.492722756517580E-007 2 :PLANE: INTERSTITIAL TOTAL 4.08224 DISTAN 0.424D-01 % :CHARG: CLM CHARGE TOTAL 2.90898 DISTAN 0.746D-01 % :REDuction and DMIX in Broyd: 1.0846 0.2000 :INFO : Dynamic rescale 0.316D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Bounds 0.592D-01 0.200D+00 0.163D+02 0.592D-01 :DIRM : MEMORY 8/8 RESCALE 3.156 RED 1.010 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.592D-01 0.613D-02 :DIRP : |BROYD|= 0.201D-02 |PRATT|= 0.180D-02 ANGLE= 6.9 DEGREES :DIRB : |BROYD|= 0.397D-02 |PRATT|= 0.596D-02 ANGLE= 44.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8238432 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2637937 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9123631 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45310352 ------- NiO.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35426E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54441E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1571397E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1571397E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4852672E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4852672E-03 :DEN : DENSITY INTEGRAL = -1366.56270416 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41850 -2.41850 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50966 -2.41850 -1.09116 v5,v5c,v5x -3.50966 -2.41850 -1.09116 :VZERY:v0,v0c,v0x -0.81672 0.00000 -0.81672 v5,v5c,v5x -0.81672 0.00000 -0.81672 :VZERX:v0,v0c,v0x -0.81672 0.00000 -0.81672 v5,v5c,v5x -0.81672 0.00000 -0.81672 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2964 E(BOTTOM)= -4.356 E(TOP)= -4.236 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.2543 E(BOTTOM)= -0.046 E(TOP)= 0.555 0 1 127 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)= -0.8180 E(BOTTOM)= -1.620 E(TOP)= -0.016 1 2 175 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2826484 -4.2826484 -4.2826484 -0.9395195 0.2696661 :EIG00006: 0.2696661 0.2696661 0.2888992 0.2888992 0.3431326 :EIG00011: 0.3431326 0.3431326 0.6214168 1.7999446 1.9072348 :EIG00016: 1.9072348 1.9072348 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.256242 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7586 0.0301 0.0000 0.0000 0.0000 2.1169 5.6417 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: 0.0335 -0.7166 6.0143 -4.2659 0.5471 -0.0725 0.0039 -0.7995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2031 0.3068 0.2093 0.3197 7.2115 0.2072 0.0262 0.3035 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911107 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1314 0.0334 0.0085 0.0000 0.0000 0.0000 0.0137 0.0197 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: 1.6704 -0.8448 0.0356 -0.1635 0.0010 -2.2751 0.0010 -1.1168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0642 0.3525 4.0958 0.3235 0.0324 0.2835 0.0075 0.2267 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009673 :SUM : SUM OF EIGENVALUES = -23.843275511 :XSUM : SUM OF EIGENVALUES = -29.919028094 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.558934272 Phidc= 584.76247124 Eimp-TrlogGimp= -272.719280095 Tr(Sigma*G)/2-Phidc= -306.203536968 = 70.3054744569 sum_i Sigma_oo(i)*n(i)/2= 283.675572475 *n/2= 286.096054176 :EORB -22.5055468361 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.483915374 Ry :2S 001: 2S -71.162474431 Ry :2PP001: 2P* -61.946987039 Ry :2P 001: 2P -60.661809721 Ry :3S 001: 3S -7.196322381 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657430638 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99858956 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728850 0.000000 19932.443609 19938.172458 :RTO002: 2 14.932629 0.000000 304.069783 319.002412 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8424090 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2548316 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9111068 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00835 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8238432 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2637937 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9123631 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0126657 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014597 :DIS : CHARGE DISTANCE ( 0.0126657 for atom 1 spin 1) 0.0070627 :BIG check (qbig,qrms,qtot) 0.422D-02 0.637D-02 0.706D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.157798073485433E-007 2 :PLANE: INTERSTITIAL TOTAL 4.08382 DISTAN 0.384D-01 % :CHARG: CLM CHARGE TOTAL 2.90897 DISTAN 0.677D-01 % :REDuction and DMIX in Broyd: 1.0860 0.2000 :INFO : Dynamic rescale 0.316D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Bounds 0.652D-01 0.200D+00 0.181D+02 0.652D-01 :DIRM : MEMORY 8/8 RESCALE 3.159 RED 0.908 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.652D-01 0.553D-02 :DIRP : |BROYD|= 0.183D-02 |PRATT|= 0.180D-02 ANGLE= 172.9 DEGREES :DIRB : |BROYD|= 0.341D-02 |PRATT|= 0.596D-02 ANGLE= 133.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8233114 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2642073 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9124814 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45302512 ------- NiO.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35414E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54426E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1571151E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1571151E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4860049E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4860049E-03 :DEN : DENSITY INTEGRAL = -1366.56545191 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41775 -2.41775 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50879 -2.41775 -1.09104 v5,v5c,v5x -3.50879 -2.41775 -1.09104 :VZERY:v0,v0c,v0x -0.81664 0.00000 -0.81664 v5,v5c,v5x -0.81664 0.00000 -0.81664 :VZERX:v0,v0c,v0x -0.81664 0.00000 -0.81664 v5,v5c,v5x -0.81664 0.00000 -0.81664 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2963 E(BOTTOM)= -4.356 E(TOP)= -4.236 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2544 E(BOTTOM)= -0.046 E(TOP)= 0.555 0 1 133 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)= -0.8181 E(BOTTOM)= -1.620 E(TOP)= -0.016 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2825170 -4.2825170 -4.2825170 -0.9396178 0.2697472 :EIG00006: 0.2697472 0.2697472 0.2889925 0.2889925 0.3430373 :EIG00011: 0.3430373 0.3430373 0.6213301 1.7998167 1.9071592 :EIG00016: 1.9071592 1.9071592 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255647 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7580 0.0301 0.0000 0.0000 0.0000 2.1165 5.6415 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: 0.0335 -0.7167 6.0143 -4.2658 0.5470 -0.0726 0.0039 -0.7996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2031 0.3069 0.2093 0.3198 7.2110 0.2072 0.0262 0.3035 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911169 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1315 0.0334 0.0085 0.0000 0.0000 0.0000 0.0137 0.0197 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: 1.6704 -0.8449 0.0356 -0.1636 0.0010 -2.2749 0.0010 -1.1166 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0642 0.3525 4.0959 0.3236 0.0324 0.2835 0.0075 0.2267 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009418 :SUM : SUM OF EIGENVALUES = -23.842579115 :XSUM : SUM OF EIGENVALUES = -29.917914637 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.558934272 Phidc= 584.76247124 Eimp-TrlogGimp= -272.719280095 Tr(Sigma*G)/2-Phidc= -306.203536968 = 70.3054744569 sum_i Sigma_oo(i)*n(i)/2= 283.675572475 *n/2= 286.096054176 :EORB -22.5055468361 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.483744728 Ry :2S 001: 2S -71.162289193 Ry :2PP001: 2P* -61.946803072 Ry :2P 001: 2P -60.661625642 Ry :3S 001: 3S -7.196182920 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657477243 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99858940 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728609 0.000000 19932.442055 19938.170664 :RTO002: 2 14.932564 0.000000 304.069730 319.002294 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8425323 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2542367 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9111686 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00794 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8233114 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2642073 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9124814 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0140621 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015193 :DIS : CHARGE DISTANCE ( 0.0140621 for atom 1 spin 1) 0.0077907 :BIG check (qbig,qrms,qtot) 0.469D-02 0.707D-02 0.779D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.604524027145340E-007 2 :PLANE: INTERSTITIAL TOTAL 4.08239 DISTAN 0.427D-01 % :CHARG: CLM CHARGE TOTAL 2.90898 DISTAN 0.747D-01 % :REDuction and DMIX in Broyd: 1.0845 0.2000 :INFO : Dynamic rescale 0.316D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Bounds 0.591D-01 0.200D+00 0.104D+02 0.591D-01 :DIRM : MEMORY 8/8 RESCALE 3.163 RED 1.104 PRED 0.006 NEXT 0.010 :INFO : DMIXM and Projections 0.591D-01 0.957D-02 :DIRP : |BROYD|= 0.619D-02 |PRATT|= 0.182D-02 ANGLE= 6.1 DEGREES :DIRB : |BROYD|= 0.125D-01 |PRATT|= 0.596D-02 ANGLE= 45.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8252568 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2627071 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9120361 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45307474 ------- NiO.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35456E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54480E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1572205E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1572205E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4835968E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4835968E-03 :DEN : DENSITY INTEGRAL = -1366.55516635 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42046 -2.42046 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51190 -2.42046 -1.09144 v5,v5c,v5x -3.51190 -2.42046 -1.09144 :VZERY:v0,v0c,v0x -0.81692 0.00000 -0.81692 v5,v5c,v5x -0.81692 0.00000 -0.81692 :VZERX:v0,v0c,v0x -0.81692 0.00000 -0.81692 v5,v5c,v5x -0.81692 0.00000 -0.81692 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2968 E(BOTTOM)= -4.357 E(TOP)= -4.237 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2541 E(BOTTOM)= -0.046 E(TOP)= 0.554 0 1 132 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)= -0.8178 E(BOTTOM)= -1.620 E(TOP)= -0.016 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2830050 -4.2830050 -4.2830050 -0.9392917 0.2694420 :EIG00006: 0.2694420 0.2694420 0.2886420 0.2886420 0.3433464 :EIG00011: 0.3433464 0.3433464 0.6216259 1.8002762 1.9074233 :EIG00016: 1.9074233 1.9074233 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.257304 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7596 0.0301 0.0000 0.0000 0.0000 2.1177 5.6419 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: 0.0335 -0.7162 6.0143 -4.2662 0.5470 -0.0723 0.0039 -0.7993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2031 0.3066 0.2093 0.3195 7.2126 0.2072 0.0262 0.3033 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911040 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1314 0.0334 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6704 -0.8446 0.0356 -0.1632 0.0010 -2.2754 0.0010 -1.1171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0642 0.3523 4.0957 0.3233 0.0324 0.2835 0.0075 0.2267 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.010392 :SUM : SUM OF EIGENVALUES = -23.845492852 :XSUM : SUM OF EIGENVALUES = -29.922643367 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.558934272 Phidc= 584.76247124 Eimp-TrlogGimp= -272.719280095 Tr(Sigma*G)/2-Phidc= -306.203536968 = 70.3054744569 sum_i Sigma_oo(i)*n(i)/2= 283.675572475 *n/2= 286.096054176 :EORB -22.5055468361 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.484311782 Ry :2S 001: 2S -71.162944719 Ry :2PP001: 2P* -61.947449249 Ry :2P 001: 2P -60.662272707 Ry :3S 001: 3S -7.196700402 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657381253 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99858997 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.729226 0.000000 19932.446818 19938.176044 :RTO002: 2 14.933225 0.000000 304.069874 319.003099 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8420458 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2558940 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9110403 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00898 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8252568 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2627071 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9120361 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0097085 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010986 :DIS : CHARGE DISTANCE ( 0.0097085 for atom 1 spin 1) 0.0054036 :BIG check (qbig,qrms,qtot) 0.324D-02 0.489D-02 0.540D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.638427660156041E-007 2 :PLANE: INTERSTITIAL TOTAL 4.08724 DISTAN 0.295D-01 % :CHARG: CLM CHARGE TOTAL 2.90896 DISTAN 0.524D-01 % :REDuction and DMIX in Broyd: 1.0893 0.2000 :INFO : Dynamic rescale 0.314D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Bounds 0.843D-01 0.200D+00 0.867D+00 0.843D-01 :DIRM : MEMORY 8/8 RESCALE 3.138 RED 0.701 PRED 0.010 NEXT 0.115 :INFO : DMIXM and Projections 0.843D-01 0.115D+00 :DIRP : |BROYD|= 0.189D-01 |PRATT|= 0.178D-02 ANGLE= 6.8 DEGREES :DIRB : |BROYD|= 0.388D-01 |PRATT|= 0.595D-02 ANGLE= 45.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8312899 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2580603 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9106498 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45287168 ------- NiO.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35585E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54646E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1575517E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1575517E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4760307E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4760307E-03 :DEN : DENSITY INTEGRAL = -1366.52384273 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42887 -2.42887 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52153 -2.42887 -1.09266 v5,v5c,v5x -3.52153 -2.42887 -1.09266 :VZERY:v0,v0c,v0x -0.81777 0.00000 -0.81777 v5,v5c,v5x -0.81777 0.00000 -0.81777 :VZERX:v0,v0c,v0x -0.81777 0.00000 -0.81777 v5,v5c,v5x -0.81777 0.00000 -0.81777 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2983 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2530 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 130 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)= -0.8168 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2845044 -4.2845044 -4.2845044 -0.9382871 0.2685053 :EIG00006: 0.2685053 0.2685053 0.2875646 0.2875646 0.3442972 :EIG00011: 0.3442972 0.3442972 0.6225406 1.8017008 1.9082435 :EIG00016: 1.9082435 1.9082435 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.262171 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7644 0.0301 0.0000 0.0000 0.0000 2.1212 5.6432 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: 0.0331 -0.7244 6.0143 -4.2678 0.4845 -0.0809 0.0039 -0.8037 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2035 0.3050 0.2094 0.3186 7.2799 0.2056 0.0262 0.3023 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910600 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1310 0.0333 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6703 -0.8436 0.0328 -0.1762 0.0009 -2.3701 0.0009 -1.1914 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0643 0.3513 4.0982 0.3223 0.0323 0.2832 0.0076 0.2250 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.013382 :SUM : SUM OF EIGENVALUES = -23.854431930 :XSUM : SUM OF EIGENVALUES = -29.937142281 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.558934272 Phidc= 584.76247124 Eimp-TrlogGimp= -272.719280095 Tr(Sigma*G)/2-Phidc= -306.203536968 = 70.3054744569 sum_i Sigma_oo(i)*n(i)/2= 283.675572475 *n/2= 286.096054176 :EORB -22.5055468361 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486015873 Ry :2S 001: 2S -71.164941317 Ry :2PP001: 2P* -61.949414330 Ry :2P 001: 2P -60.664240797 Ry :3S 001: 3S -7.198290524 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657079893 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859174 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.731074 0.000000 19932.460922 19938.191997 :RTO002: 2 14.934703 0.000000 304.070246 319.004949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8405386 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2607629 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9106000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01190 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8312899 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2580603 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9106498 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034002 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002492 :DIS : CHARGE DISTANCE ( 0.0034002 for atom 1 spin 1) 0.0018247 :BIG check (qbig,qrms,qtot) 0.113D-02 0.170D-02 0.182D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.290660324983616E-008 2 :PLANE: INTERSTITIAL TOTAL 4.10222 DISTAN 0.101D-01 % :CHARG: CLM CHARGE TOTAL 2.90892 DISTAN 0.187D-01 % :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.315D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Bounds 0.169D+00 0.200D+00 0.223D+00 0.169D+00 :DIRM : MEMORY 8/8 RESCALE 3.152 RED 0.355 PRED 0.115 NEXT 0.448 :INFO : DMIXM and Projections 0.169D+00 0.448D+00 :DIRP : |BROYD|= 0.388D-02 |PRATT|= 0.123D-02 ANGLE= 5.8 DEGREES :DIRB : |BROYD|= 0.794D-02 |PRATT|= 0.423D-02 ANGLE= 48.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.169 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8300389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2590870 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9108742 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45226856 ------- NiO.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35559E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54610E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1574983E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1574983E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4773891E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4773891E-03 :DEN : DENSITY INTEGRAL = -1366.53183640 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42716 -2.42716 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51956 -2.42716 -1.09240 v5,v5c,v5x -3.51956 -2.42716 -1.09240 :VZERY:v0,v0c,v0x -0.81759 0.00000 -0.81759 v5,v5c,v5x -0.81759 0.00000 -0.81759 :VZERX:v0,v0c,v0x -0.81759 0.00000 -0.81759 v5,v5c,v5x -0.81759 0.00000 -0.81759 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2979 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2533 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 128 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)= -0.8170 E(BOTTOM)= -1.619 E(TOP)= -0.015 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2841276 -4.2841276 -4.2841276 -0.9385135 0.2687555 :EIG00006: 0.2687555 0.2687555 0.2878413 0.2878413 0.3440772 :EIG00011: 0.3440772 0.3440772 0.6223530 1.8014147 1.9080860 :EIG00016: 1.9080860 1.9080860 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.247218 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7496 0.0301 0.0000 0.0000 0.0000 2.1086 5.6410 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: 0.0274 -0.8685 6.0141 -4.2675 0.5097 -0.0785 0.0038 -0.8260 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2092 0.3137 0.2095 0.3198 7.2399 0.2031 0.0263 0.3110 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910168 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1309 0.0332 0.0085 0.0000 0.0000 0.0000 0.0136 0.0196 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: 1.6701 -0.8440 0.0051 -0.9756 0.0011 -2.0068 0.0010 -1.1250 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3552 4.1258 0.3273 0.0321 0.2721 0.0075 0.2272 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.998023 :SUM : SUM OF EIGENVALUES = -23.857115141 :XSUM : SUM OF EIGENVALUES = -29.914084368 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.61387909 Phidc= 584.531666459 Eimp-TrlogGimp= -272.675545146 Tr(Sigma*G)/2-Phidc= -305.91778737 = 70.3123813984 sum_i Sigma_oo(i)*n(i)/2= 283.730273135 *n/2= 286.011228055 :EORB -22.4845446261 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.485598306 Ry :2S 001: 2S -71.164453112 Ry :2PP001: 2P* -61.948933825 Ry :2P 001: 2P -60.663759554 Ry :3S 001: 3S -7.197892882 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657179173 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859134 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.729481 0.000000 19932.457770 19938.187250 :RTO002: 2 14.931999 0.000000 304.070176 319.002175 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8404900 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2458097 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9101679 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99647 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8300389 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2590870 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9108742 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0184224 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006854 :DIS : CHARGE DISTANCE ( 0.0184224 for atom 1 spin 1) 0.0095539 :BIG check (qbig,qrms,qtot) 0.614D-02 0.922D-02 0.955D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.236496719540664E-006 2 :PLANE: INTERSTITIAL TOTAL 4.09919 DISTAN 0.543D-01 % :CHARG: CLM CHARGE TOTAL 2.90894 DISTAN 0.950D-01 % :REDuction and DMIX in Broyd: 1.0811 0.2000 :INFO : Dynamic rescale 0.316D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Bounds 0.843D-01 0.200D+00 0.156D+01 0.843D-01 :DIRM : MEMORY 8/8 RESCALE 3.156 RED 5.110 PRED 0.448 NEXT 0.064 :INFO : DMIXM and Projections 0.843D-01 0.642D-01 :DIRP : |BROYD|= 0.173D-01 |PRATT|= 0.330D-02 ANGLE= 5.5 DEGREES :DIRB : |BROYD|= 0.356D-01 |PRATT|= 0.108D-01 ANGLE= 46.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8355102 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2547425 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9097473 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43664898 ------- NiO.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35675E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54763E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577741E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577741E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4698651E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4698651E-03 :DEN : DENSITY INTEGRAL = -1366.49966728 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43476 -2.43476 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52827 -2.43476 -1.09351 v5,v5c,v5x -3.52827 -2.43476 -1.09351 :VZERY:v0,v0c,v0x -0.81837 0.00000 -0.81837 v5,v5c,v5x -0.81837 0.00000 -0.81837 :VZERX:v0,v0c,v0x -0.81837 0.00000 -0.81837 v5,v5c,v5x -0.81837 0.00000 -0.81837 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2994 E(BOTTOM)= -4.359 E(TOP)= -4.240 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2522 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 127 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)= -0.8160 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 185 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2856339 -4.2856339 -4.2856339 -0.9375628 0.2677859 :EIG00006: 0.2677859 0.2677859 0.2867416 0.2867416 0.3449900 :EIG00011: 0.3449900 0.3449900 0.6231827 1.8026929 1.9088043 :EIG00016: 1.9088043 1.9088043 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.252415 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7546 0.0301 0.0000 0.0000 0.0000 2.1122 5.6424 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: 0.0274 -0.8675 6.0142 -4.2690 0.5006 -0.0793 0.0038 -0.8254 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2093 0.3127 0.2095 0.3189 7.2540 0.2029 0.0263 0.3102 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909604 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1304 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6700 -0.8431 0.0051 -0.9778 0.0011 -2.0154 0.0010 -1.1437 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3545 4.1253 0.3264 0.0320 0.2721 0.0075 0.2269 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.001093 :SUM : SUM OF EIGENVALUES = -23.866677903 :XSUM : SUM OF EIGENVALUES = -29.929791405 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.61387909 Phidc= 584.531666459 Eimp-TrlogGimp= -272.675545146 Tr(Sigma*G)/2-Phidc= -305.91778737 = 70.3123813984 sum_i Sigma_oo(i)*n(i)/2= 283.730273135 *n/2= 286.011228055 :EORB -22.4845446261 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487361654 Ry :2S 001: 2S -71.166474066 Ry :2PP001: 2P* -61.950928190 Ry :2P 001: 2P -60.665756432 Ry :3S 001: 3S -7.199486293 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656781813 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859302 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.731933 0.000000 19932.472149 19938.204082 :RTO002: 2 14.933256 0.000000 304.070411 319.003667 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8391582 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2510077 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9096039 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99977 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8355102 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2547425 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9097473 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0051611 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004189 :DIS : CHARGE DISTANCE ( 0.0051611 for atom 1 spin 1) 0.0027900 :BIG check (qbig,qrms,qtot) 0.172D-02 0.259D-02 0.279D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.075119017774983E-007 2 :PLANE: INTERSTITIAL TOTAL 4.11276 DISTAN 0.159D-01 % :CHARG: CLM CHARGE TOTAL 2.90890 DISTAN 0.274D-01 % :REDuction and DMIX in Broyd: 1.0944 0.2000 :INFO : Dynamic rescale 0.315D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Bounds 0.169D+00 0.200D+00 0.435D+00 0.169D+00 :DIRM : MEMORY 8/8 RESCALE 3.153 RED 0.289 PRED 0.064 NEXT 0.230 :INFO : DMIXM and Projections 0.169D+00 0.230D+00 :DIRP : |BROYD|= 0.460D-02 |PRATT|= 0.194D-02 ANGLE= 6.0 DEGREES :DIRB : |BROYD|= 0.934D-02 |PRATT|= 0.625D-02 ANGLE= 46.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.169 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8369076 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2536455 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9094469 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43597957 ------- NiO.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35705E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54802E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578677E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578677E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4681494E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4681494E-03 :DEN : DENSITY INTEGRAL = -1366.49289895 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43674 -2.43674 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53052 -2.43674 -1.09379 v5,v5c,v5x -3.53052 -2.43674 -1.09379 :VZERY:v0,v0c,v0x -0.81857 0.00000 -0.81857 v5,v5c,v5x -0.81857 0.00000 -0.81857 :VZERX:v0,v0c,v0x -0.81857 0.00000 -0.81857 v5,v5c,v5x -0.81857 0.00000 -0.81857 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2997 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2519 E(BOTTOM)= -0.047 E(TOP)= 0.551 0 1 125 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)= -0.8158 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2859769 -4.2859769 -4.2859769 -0.9372908 0.2675739 :EIG00006: 0.2675739 0.2675739 0.2864957 0.2864957 0.3452582 :EIG00011: 0.3452582 0.3452582 0.6234173 1.8030314 1.9090050 :EIG00016: 1.9090050 1.9090050 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.253381 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7555 0.0301 0.0000 0.0000 0.0000 2.1130 5.6426 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: 0.0274 -0.8673 6.0142 -4.2693 0.4914 -0.0807 0.0038 -0.8253 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2093 0.3125 0.2096 0.3188 7.2642 0.2027 0.0263 0.3100 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909410 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1302 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6700 -0.8428 0.0050 -0.9831 0.0011 -2.0317 0.0010 -1.1573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3543 4.1252 0.3263 0.0320 0.2720 0.0075 0.2266 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.001748 :SUM : SUM OF EIGENVALUES = -23.868391822 :XSUM : SUM OF EIGENVALUES = -29.932511292 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.61387909 Phidc= 584.531666459 Eimp-TrlogGimp= -272.675545146 Tr(Sigma*G)/2-Phidc= -305.91778737 = 70.3123813984 sum_i Sigma_oo(i)*n(i)/2= 283.730273135 *n/2= 286.011228055 :EORB -22.4845446261 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487785532 Ry :2S 001: 2S -71.166947700 Ry :2PP001: 2P* -61.951396996 Ry :2P 001: 2P -60.666225685 Ry :3S 001: 3S -7.199850254 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656588543 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859343 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732728 0.000000 19932.475871 19938.208599 :RTO002: 2 14.933610 0.000000 304.070440 319.004050 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8388612 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2519740 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9094105 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00025 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8369076 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2536455 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9094469 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004033 :DIS : CHARGE DISTANCE ( 0.0023997 for atom 1 spin 1) 0.0014015 :BIG check (qbig,qrms,qtot) 0.800D-03 0.122D-02 0.140D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.247168577610073E-008 2 :PLANE: INTERSTITIAL TOTAL 4.11639 DISTAN 0.728D-02 % :CHARG: CLM CHARGE TOTAL 2.90889 DISTAN 0.132D-01 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.316D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Bounds 0.337D+00 0.200D+00 0.655D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.158 RED 0.480 PRED 0.230 NEXT 0.153 :INFO : DMIXM and Projections 0.200D+00 0.153D+00 :DIRP : |BROYD|= 0.609D-02 |PRATT|= 0.106D-02 ANGLE= 6.9 DEGREES :DIRB : |BROYD|= 0.126D-01 |PRATT|= 0.356D-02 ANGLE= 45.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8386879 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2522441 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9090680 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43587619 ------- NiO.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35744E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54852E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580286E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580286E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4664059E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4664059E-03 :DEN : DENSITY INTEGRAL = -1366.48473504 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43930 -2.43930 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53343 -2.43930 -1.09413 v5,v5c,v5x -3.53343 -2.43930 -1.09413 :VZERY:v0,v0c,v0x -0.81882 0.00000 -0.81882 v5,v5c,v5x -0.81882 0.00000 -0.81882 :VZERX:v0,v0c,v0x -0.81882 0.00000 -0.81882 v5,v5c,v5x -0.81882 0.00000 -0.81882 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3002 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2516 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 135 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)= -0.8153 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2864011 -4.2864011 -4.2864011 -0.9368985 0.2673181 :EIG00006: 0.2673181 0.2673181 0.2861941 0.2861941 0.3456556 :EIG00011: 0.3456556 0.3456556 0.6237447 1.8034764 1.9092756 :EIG00016: 1.9092756 1.9092756 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254813 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7569 0.0301 0.0000 0.0000 0.0000 2.1140 5.6429 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: 0.0274 -0.8671 6.0142 -4.2697 0.4726 -0.0836 0.0038 -0.8251 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2094 0.3122 0.2096 0.3185 7.2843 0.2023 0.0263 0.3099 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909011 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1299 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6700 -0.8424 0.0050 -0.9894 0.0011 -2.0167 0.0010 -1.1827 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3541 4.1249 0.3260 0.0320 0.2722 0.0075 0.2260 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.002521 :SUM : SUM OF EIGENVALUES = -23.870046143 :XSUM : SUM OF EIGENVALUES = -29.935032866 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.61387909 Phidc= 584.531666459 Eimp-TrlogGimp= -272.675545146 Tr(Sigma*G)/2-Phidc= -305.91778737 = 70.3123813984 sum_i Sigma_oo(i)*n(i)/2= 283.730273135 *n/2= 286.011228055 :EORB -22.4845446261 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488395158 Ry :2S 001: 2S -71.167578176 Ry :2PP001: 2P* -61.952027245 Ry :2P 001: 2P -60.666855907 Ry :3S 001: 3S -7.200300807 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656217339 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859396 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734121 0.000000 19932.481769 19938.215889 :RTO002: 2 14.933405 0.000000 304.070495 319.003900 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8385396 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2534066 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9090109 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00096 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8386879 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2522441 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9090680 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014570 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002130 :DIS : CHARGE DISTANCE ( 0.0014570 for atom 1 spin 1) 0.0008350 :BIG check (qbig,qrms,qtot) 0.486D-03 0.736D-03 0.835D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.146199679406992E-009 2 :PLANE: INTERSTITIAL TOTAL 4.12117 DISTAN 0.464D-02 % :CHARG: CLM CHARGE TOTAL 2.90889 DISTAN 0.767D-02 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.314D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Bounds 0.342D+00 0.200D+00 0.573D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.144 RED 0.585 PRED 0.153 NEXT 0.175 :INFO : DMIXM and Projections 0.200D+00 0.175D+00 :DIRP : |BROYD|= 0.169D-02 |PRATT|= 0.671D-03 ANGLE= 171.1 DEGREES :DIRB : |BROYD|= 0.358D-02 |PRATT|= 0.208D-02 ANGLE= 126.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8392224 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2518562 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9089214 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43578689 ------- NiO.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35756E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54866E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580800E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580800E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4660957E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4660957E-03 :DEN : DENSITY INTEGRAL = -1366.48205219 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44006 -2.44006 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53428 -2.44006 -1.09422 v5,v5c,v5x -3.53428 -2.44006 -1.09422 :VZERY:v0,v0c,v0x -0.81889 0.00000 -0.81889 v5,v5c,v5x -0.81889 0.00000 -0.81889 :VZERX:v0,v0c,v0x -0.81889 0.00000 -0.81889 v5,v5c,v5x -0.81889 0.00000 -0.81889 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3003 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2515 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 136 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)= -0.8153 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2865190 -4.2865190 -4.2865190 -0.9368104 0.2672485 :EIG00006: 0.2672485 0.2672485 0.2861111 0.2861111 0.3457387 :EIG00011: 0.3457387 0.3457387 0.6238282 1.8036066 1.9093525 :EIG00016: 1.9093525 1.9093525 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7573 0.0301 0.0000 0.0000 0.0000 2.1143 5.6431 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: 0.0274 -0.8670 6.0142 -4.2699 0.4726 -0.0835 0.0038 -0.8251 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2094 0.3122 0.2096 0.3185 7.2847 0.2023 0.0263 0.3098 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908961 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1299 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6700 -0.8423 0.0050 -0.9898 0.0011 -2.0309 0.0010 -1.1822 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3541 4.1249 0.3260 0.0320 0.2721 0.0075 0.2261 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.002752 :SUM : SUM OF EIGENVALUES = -23.870653550 :XSUM : SUM OF EIGENVALUES = -29.935994680 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.61387909 Phidc= 584.531666459 Eimp-TrlogGimp= -272.675545146 Tr(Sigma*G)/2-Phidc= -305.91778737 = 70.3123813984 sum_i Sigma_oo(i)*n(i)/2= 283.730273135 *n/2= 286.011228055 :EORB -22.4845446261 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488572576 Ry :2S 001: 2S -71.167759716 Ry :2PP001: 2P* -61.952209023 Ry :2P 001: 2P -60.667037647 Ry :3S 001: 3S -7.200426497 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656206324 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859411 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734216 0.000000 19932.483573 19938.217789 :RTO002: 2 14.933277 0.000000 304.070607 319.003883 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8384053 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2538613 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9089611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00123 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8392224 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2518562 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9089214 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026610 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001489 :DIS : CHARGE DISTANCE ( 0.0026610 for atom 1 spin 1) 0.0014050 :BIG check (qbig,qrms,qtot) 0.887D-03 0.133D-02 0.140D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.821388830063561E-008 2 :PLANE: INTERSTITIAL TOTAL 4.12251 DISTAN 0.815D-02 % :CHARG: CLM CHARGE TOTAL 2.90889 DISTAN 0.137D-01 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.313D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Bounds 0.112D+00 0.200D+00 0.443D+01 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 3.135 RED 1.786 PRED 0.175 NEXT 0.023 :INFO : DMIXM and Projections 0.112D+00 0.226D-01 :DIRP : |BROYD|= 0.206D-02 |PRATT|= 0.658D-03 ANGLE= 5.9 DEGREES :DIRB : |BROYD|= 0.429D-02 |PRATT|= 0.208D-02 ANGLE= 48.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8385971 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2523891 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9090138 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43574923 ------- NiO.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35742E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54847E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580710E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580710E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4673793E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4673793E-03 :DEN : DENSITY INTEGRAL = -1366.48538416 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43918 -2.43918 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53326 -2.43918 -1.09408 v5,v5c,v5x -3.53326 -2.43918 -1.09408 :VZERY:v0,v0c,v0x -0.81880 0.00000 -0.81880 v5,v5c,v5x -0.81880 0.00000 -0.81880 :VZERX:v0,v0c,v0x -0.81880 0.00000 -0.81880 v5,v5c,v5x -0.81880 0.00000 -0.81880 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3001 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2517 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 131 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)= -0.8154 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 177 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2863365 -4.2863365 -4.2863365 -0.9369393 0.2673689 :EIG00006: 0.2673689 0.2673689 0.2862451 0.2862451 0.3456101 :EIG00011: 0.3456101 0.3456101 0.6237245 1.8034602 1.9092684 :EIG00016: 1.9092684 1.9092684 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254806 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7569 0.0301 0.0000 0.0000 0.0000 2.1139 5.6430 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: 0.0274 -0.8672 6.0142 -4.2697 0.4726 -0.0836 0.0038 -0.8252 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2093 0.3123 0.2096 0.3186 7.2843 0.2023 0.0263 0.3099 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909129 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1300 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6700 -0.8424 0.0050 -0.9917 0.0011 -2.0176 0.0010 -1.1835 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3542 4.1250 0.3261 0.0320 0.2722 0.0075 0.2260 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.002395 :SUM : SUM OF EIGENVALUES = -23.869573280 :XSUM : SUM OF EIGENVALUES = -29.934230659 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.61387909 Phidc= 584.531666459 Eimp-TrlogGimp= -272.675545146 Tr(Sigma*G)/2-Phidc= -305.91778737 = 70.3123813984 sum_i Sigma_oo(i)*n(i)/2= 283.730273135 *n/2= 286.011228055 :EORB -22.4845446261 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488404681 Ry :2S 001: 2S -71.167541332 Ry :2PP001: 2P* -61.951996689 Ry :2P 001: 2P -60.666824724 Ry :3S 001: 3S -7.200233961 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656331715 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859392 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733689 0.000000 19932.482549 19938.216238 :RTO002: 2 14.933588 0.000000 304.070722 319.004309 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8385308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2533994 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091286 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00106 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8385971 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2523891 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9090138 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013727 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001254 :DIS : CHARGE DISTANCE ( 0.0013727 for atom 1 spin 1) 0.0007491 :BIG check (qbig,qrms,qtot) 0.458D-03 0.689D-03 0.749D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.327889052213139E-009 2 :PLANE: INTERSTITIAL TOTAL 4.12088 DISTAN 0.443D-02 % :CHARG: CLM CHARGE TOTAL 2.90889 DISTAN 0.705D-02 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.311D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Bounds 0.217D+00 0.200D+00 0.210D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.115 RED 0.516 PRED 0.023 NEXT 0.048 :INFO : DMIXM and Projections 0.200D+00 0.476D-01 :DIRP : |BROYD|= 0.780D-03 |PRATT|= 0.634D-03 ANGLE= 4.9 DEGREES :DIRB : |BROYD|= 0.155D-02 |PRATT|= 0.192D-02 ANGLE= 47.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8383508 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2525758 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9090734 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43581772 ------- NiO.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35737E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54840E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580631E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580631E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4677391E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4677391E-03 :DEN : DENSITY INTEGRAL = -1366.48655666 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43884 -2.43884 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53286 -2.43884 -1.09402 v5,v5c,v5x -3.53286 -2.43884 -1.09402 :VZERY:v0,v0c,v0x -0.81876 0.00000 -0.81876 v5,v5c,v5x -0.81876 0.00000 -0.81876 :VZERX:v0,v0c,v0x -0.81876 0.00000 -0.81876 v5,v5c,v5x -0.81876 0.00000 -0.81876 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3000 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2517 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 132 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)= -0.8154 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2862791 -4.2862791 -4.2862791 -0.9369784 0.2674042 :EIG00006: 0.2674042 0.2674042 0.2862857 0.2862857 0.3455738 :EIG00011: 0.3455738 0.3455738 0.6236875 1.8034019 1.9092342 :EIG00016: 1.9092342 1.9092342 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254587 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7567 0.0301 0.0000 0.0000 0.0000 2.1137 5.6430 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: 0.0274 -0.8673 6.0142 -4.2696 0.4726 -0.0836 0.0038 -0.8252 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2093 0.3123 0.2096 0.3186 7.2841 0.2023 0.0263 0.3099 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909130 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1300 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6700 -0.8425 0.0050 -0.9918 0.0011 -2.0172 0.0010 -1.1832 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3542 4.1250 0.3261 0.0320 0.2722 0.0075 0.2260 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.002282 :SUM : SUM OF EIGENVALUES = -23.869238929 :XSUM : SUM OF EIGENVALUES = -29.933691675 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.61387909 Phidc= 584.531666459 Eimp-TrlogGimp= -272.675545146 Tr(Sigma*G)/2-Phidc= -305.91778737 = 70.3123813984 sum_i Sigma_oo(i)*n(i)/2= 283.730273135 *n/2= 286.011228055 :EORB -22.4845446261 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488342793 Ry :2S 001: 2S -71.167466564 Ry :2PP001: 2P* -61.951923374 Ry :2P 001: 2P -60.666751269 Ry :3S 001: 3S -7.200172986 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656341445 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859385 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733643 0.000000 19932.482045 19938.215688 :RTO002: 2 14.933427 0.000000 304.070720 319.004147 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8385943 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2531806 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091299 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00090 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8383508 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2525758 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9090734 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008048 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000518 :DIS : CHARGE DISTANCE ( 0.0008048 for atom 1 spin 1) 0.0004283 :BIG check (qbig,qrms,qtot) 0.268D-03 0.403D-03 0.428D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.073505628759966E-009 2 :PLANE: INTERSTITIAL TOTAL 4.12026 DISTAN 0.269D-02 % :CHARG: CLM CHARGE TOTAL 2.90889 DISTAN 0.412D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.309D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Bounds 0.340D+00 0.200D+00 0.284D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.089 RED 0.588 PRED 0.048 NEXT 0.035 :INFO : DMIXM and Projections 0.200D+00 0.352D-01 :DIRP : |BROYD|= 0.943D-03 |PRATT|= 0.382D-03 ANGLE= 4.2 DEGREES :DIRB : |BROYD|= 0.180D-02 |PRATT|= 0.113D-02 ANGLE= 48.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8380688 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2527933 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091379 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43583962 ------- NiO.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35731E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54832E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580521E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580521E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4681600E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4681600E-03 :DEN : DENSITY INTEGRAL = -1366.48764783 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43844 -2.43844 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53239 -2.43844 -1.09396 v5,v5c,v5x -3.53239 -2.43844 -1.09396 :VZERY:v0,v0c,v0x -0.81872 0.00000 -0.81872 v5,v5c,v5x -0.81872 0.00000 -0.81872 :VZERX:v0,v0c,v0x -0.81872 0.00000 -0.81872 v5,v5c,v5x -0.81872 0.00000 -0.81872 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3000 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 159 LOCAL ORBITAL :E2_0001: E( 2)= 0.2518 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 131 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)= -0.8155 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2862185 -4.2862185 -4.2862185 -0.9370329 0.2674402 :EIG00006: 0.2674402 0.2674402 0.2863276 0.2863276 0.3455205 :EIG00011: 0.3455205 0.3455205 0.6236389 1.8033326 1.9091915 :EIG00016: 1.9091915 1.9091915 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.261617 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7637 0.0301 0.0000 0.0000 0.0000 2.1270 5.6367 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: 0.0818 -0.3117 6.0224 -4.2638 0.0467 -0.5838 0.0044 -0.7168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1550 0.1253 0.2014 0.1408 7.7170 0.3005 0.0257 0.1959 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909141 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1298 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6729 -0.8411 0.2509 -0.0475 0.0011 -2.0579 0.0003 -3.3254 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0617 0.2657 3.8789 0.2016 0.0321 0.2772 0.0081 0.2884 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009450 :SUM : SUM OF EIGENVALUES = -23.866371744 :XSUM : SUM OF EIGENVALUES = -29.935336053 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.662277404 Phidc= 584.971784109 Eimp-TrlogGimp= -273.051435586 Tr(Sigma*G)/2-Phidc= -306.309506704 = 70.3172585158 sum_i Sigma_oo(i)*n(i)/2= 283.774044982 *n/2= 286.246431229 :EORB -22.5133354687 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488272071 Ry :2S 001: 2S -71.167384806 Ry :2PP001: 2P* -61.951842787 Ry :2P 001: 2P -60.666670571 Ry :3S 001: 3S -7.200108477 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656384242 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859377 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733836 0.000000 19932.481421 19938.215256 :RTO002: 2 14.935662 0.000000 304.070740 319.006401 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8386197 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2602107 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091414 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00797 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8380688 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2527933 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091379 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0102520 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002131 :DIS : CHARGE DISTANCE ( 0.0102520 for atom 1 spin 1) 0.0052326 :BIG check (qbig,qrms,qtot) 0.342D-02 0.513D-02 0.523D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.424995844413724E-007 2 :PLANE: INTERSTITIAL TOTAL 4.11950 DISTAN 0.284D-01 % :CHARG: CLM CHARGE TOTAL 2.90890 DISTAN 0.564D-01 % :REDuction and DMIX in Broyd: 1.0896 0.2000 :INFO : Dynamic rescale 0.311D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Bounds 0.100D+00 0.200D+00 0.142D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.105 RED 9.999 PRED 0.035 NEXT 0.007 :INFO : DMIXM and Projections 0.100D+00 0.703D-02 :DIRP : |BROYD|= 0.129D-02 |PRATT|= 0.203D-02 ANGLE= 5.3 DEGREES :DIRB : |BROYD|= 0.301D-02 |PRATT|= 0.753D-02 ANGLE= 42.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8376488 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2531234 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092279 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46202209 ------- NiO.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35722E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54821E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580094E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580094E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4684975E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4684975E-03 :DEN : DENSITY INTEGRAL = -1366.49040100 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43785 -2.43785 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53174 -2.43785 -1.09389 v5,v5c,v5x -3.53174 -2.43785 -1.09389 :VZERY:v0,v0c,v0x -0.81867 0.00000 -0.81867 v5,v5c,v5x -0.81867 0.00000 -0.81867 :VZERX:v0,v0c,v0x -0.81867 0.00000 -0.81867 v5,v5c,v5x -0.81867 0.00000 -0.81867 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2999 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.2518 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 133 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)= -0.8156 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2860987 -4.2860987 -4.2860987 -0.9371089 0.2675170 :EIG00006: 0.2675170 0.2675170 0.2864162 0.2864162 0.3454462 :EIG00011: 0.3454462 0.3454462 0.6235740 1.8032333 1.9091365 :EIG00016: 1.9091365 1.9091365 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.261305 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7634 0.0301 0.0000 0.0000 0.0000 2.1268 5.6366 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: 0.0818 -0.3118 6.0224 -4.2637 0.0467 -0.5838 0.0044 -0.7169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1550 0.1253 0.2014 0.1407 7.7167 0.3006 0.0257 0.1959 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909192 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1298 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6729 -0.8412 0.2509 -0.0476 0.0011 -2.0580 0.0003 -3.3256 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0617 0.2657 3.8790 0.2016 0.0321 0.2772 0.0081 0.2884 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009204 :SUM : SUM OF EIGENVALUES = -23.865615192 :XSUM : SUM OF EIGENVALUES = -29.934092070 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.662277404 Phidc= 584.971784109 Eimp-TrlogGimp= -273.051435586 Tr(Sigma*G)/2-Phidc= -306.309506704 = 70.3172585158 sum_i Sigma_oo(i)*n(i)/2= 283.774044982 *n/2= 286.246431229 :EORB -22.5133354687 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488102492 Ry :2S 001: 2S -71.167208364 Ry :2PP001: 2P* -61.951666509 Ry :2P 001: 2P -60.666494289 Ry :3S 001: 3S -7.199981736 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656412187 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859364 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733616 0.000000 19932.479858 19938.213473 :RTO002: 2 14.935547 0.000000 304.070656 319.006203 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8387190 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2598990 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00781 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8376488 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2531234 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092279 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0093224 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001818 :DIS : CHARGE DISTANCE ( 0.0093224 for atom 1 spin 1) 0.0047521 :BIG check (qbig,qrms,qtot) 0.311D-02 0.466D-02 0.475D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.833088247977969E-007 2 :PLANE: INTERSTITIAL TOTAL 4.11848 DISTAN 0.258D-01 % :CHARG: CLM CHARGE TOTAL 2.90890 DISTAN 0.516D-01 % :REDuction and DMIX in Broyd: 1.0905 0.2000 :INFO : Dynamic rescale 0.312D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Bounds 0.109D+00 0.200D+00 0.202D+02 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 3.116 RED 0.914 PRED 0.007 NEXT 0.005 :INFO : DMIXM and Projections 0.109D+00 0.495D-02 :DIRP : |BROYD|= 0.111D-02 |PRATT|= 0.203D-02 ANGLE= 174.0 DEGREES :DIRB : |BROYD|= 0.258D-02 |PRATT|= 0.753D-02 ANGLE= 138.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8380126 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2528266 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091608 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46207139 ------- NiO.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35729E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54831E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580403E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580403E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4680823E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4680823E-03 :DEN : DENSITY INTEGRAL = -1366.48789955 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43836 -2.43836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53231 -2.43836 -1.09395 v5,v5c,v5x -3.53231 -2.43836 -1.09395 :VZERY:v0,v0c,v0x -0.81872 0.00000 -0.81872 v5,v5c,v5x -0.81872 0.00000 -0.81872 :VZERX:v0,v0c,v0x -0.81872 0.00000 -0.81872 v5,v5c,v5x -0.81872 0.00000 -0.81872 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3000 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2518 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 129 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)= -0.8155 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2862109 -4.2862109 -4.2862109 -0.9370418 0.2674432 :EIG00006: 0.2674432 0.2674432 0.2863323 0.2863323 0.3455122 :EIG00011: 0.3455122 0.3455122 0.6236294 1.8033178 1.9091823 :EIG00016: 1.9091823 1.9091823 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.261838 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7639 0.0301 0.0000 0.0000 0.0000 2.1271 5.6369 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: 0.0818 -0.3117 6.0224 -4.2638 0.0467 -0.5839 0.0044 -0.7168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1550 0.1253 0.2014 0.1408 7.7173 0.3005 0.0257 0.1959 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909138 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1298 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6729 -0.8411 0.2509 -0.0475 0.0011 -2.0579 0.0003 -3.3255 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0617 0.2657 3.8789 0.2016 0.0321 0.2772 0.0081 0.2884 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009442 :SUM : SUM OF EIGENVALUES = -23.866360412 :XSUM : SUM OF EIGENVALUES = -29.935331407 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.662277404 Phidc= 584.971784109 Eimp-TrlogGimp= -273.051435586 Tr(Sigma*G)/2-Phidc= -306.309506704 = 70.3172585158 sum_i Sigma_oo(i)*n(i)/2= 283.774044982 *n/2= 286.246431229 :EORB -22.5133354687 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488245615 Ry :2S 001: 2S -71.167364445 Ry :2PP001: 2P* -61.951821489 Ry :2P 001: 2P -60.666649369 Ry :3S 001: 3S -7.200100069 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656380348 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859376 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733854 0.000000 19932.481063 19938.214917 :RTO002: 2 14.935579 0.000000 304.070704 319.006282 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8386350 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2604318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091380 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00820 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8380126 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2528266 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091608 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0104975 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001951 :DIS : CHARGE DISTANCE ( 0.0104975 for atom 1 spin 1) 0.0053463 :BIG check (qbig,qrms,qtot) 0.350D-02 0.525D-02 0.535D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.571291663785756E-007 2 :PLANE: INTERSTITIAL TOTAL 4.11935 DISTAN 0.290D-01 % :CHARG: CLM CHARGE TOTAL 2.90890 DISTAN 0.575D-01 % :REDuction and DMIX in Broyd: 1.0894 0.2000 :INFO : Dynamic rescale 0.314D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Bounds 0.982D-01 0.200D+00 0.845D+01 0.982D-01 :DIRM : MEMORY 8/8 RESCALE 3.136 RED 1.115 PRED 0.005 NEXT 0.012 :INFO : DMIXM and Projections 0.982D-01 0.118D-01 :DIRP : |BROYD|= 0.911D-03 |PRATT|= 0.205D-02 ANGLE= 168.1 DEGREES :DIRB : |BROYD|= 0.162D-02 |PRATT|= 0.753D-02 ANGLE= 122.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8382751 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2526321 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9090928 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46201684 ------- NiO.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35735E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54838E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580452E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580452E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4677348E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4677348E-03 :DEN : DENSITY INTEGRAL = -1366.48706947 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43873 -2.43873 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53275 -2.43873 -1.09402 v5,v5c,v5x -3.53275 -2.43873 -1.09402 :VZERY:v0,v0c,v0x -0.81876 0.00000 -0.81876 v5,v5c,v5x -0.81876 0.00000 -0.81876 :VZERX:v0,v0c,v0x -0.81876 0.00000 -0.81876 v5,v5c,v5x -0.81876 0.00000 -0.81876 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3000 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2517 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 131 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)= -0.8154 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2862596 -4.2862596 -4.2862596 -0.9369930 0.2674159 :EIG00006: 0.2674159 0.2674159 0.2863004 0.2863004 0.3455591 :EIG00011: 0.3455591 0.3455591 0.6236750 1.8033833 1.9092237 :EIG00016: 1.9092237 1.9092237 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.261681 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7638 0.0301 0.0000 0.0000 0.0000 2.1271 5.6367 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: 0.0818 -0.3117 6.0224 -4.2638 0.0467 -0.5837 0.0044 -0.7168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1550 0.1254 0.2014 0.1408 7.7171 0.3005 0.0257 0.1959 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909111 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1297 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6729 -0.8411 0.2509 -0.0475 0.0011 -2.0577 0.0003 -3.3255 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0617 0.2657 3.8789 0.2016 0.0321 0.2772 0.0081 0.2883 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009519 :SUM : SUM OF EIGENVALUES = -23.866518392 :XSUM : SUM OF EIGENVALUES = -29.935547326 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.662277404 Phidc= 584.971784109 Eimp-TrlogGimp= -273.051435586 Tr(Sigma*G)/2-Phidc= -306.309506704 = 70.3172585158 sum_i Sigma_oo(i)*n(i)/2= 283.774044982 *n/2= 286.246431229 :EORB -22.5133354687 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488301978 Ry :2S 001: 2S -71.167430740 Ry :2PP001: 2P* -61.951886707 Ry :2P 001: 2P -60.666714689 Ry :3S 001: 3S -7.200152264 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656345825 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859383 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733923 0.000000 19932.481594 19938.215517 :RTO002: 2 14.935661 0.000000 304.070678 319.006338 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8385758 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2602748 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091113 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00796 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8382751 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2526321 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9090928 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0105119 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001891 :DIS : CHARGE DISTANCE ( 0.0105119 for atom 1 spin 1) 0.0053505 :BIG check (qbig,qrms,qtot) 0.350D-02 0.526D-02 0.535D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.673447796556227E-007 2 :PLANE: INTERSTITIAL TOTAL 4.12008 DISTAN 0.294D-01 % :CHARG: CLM CHARGE TOTAL 2.90889 DISTAN 0.576D-01 % :REDuction and DMIX in Broyd: 1.0894 0.2000 :INFO : Dynamic rescale 0.316D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Bounds 0.978D-01 0.200D+00 0.409D+02 0.978D-01 :DIRM : MEMORY 8/8 RESCALE 3.157 RED 1.004 PRED 0.012 NEXT 0.002 :INFO : DMIXM and Projections 0.978D-01 0.244D-02 :DIRP : |BROYD|= 0.118D-02 |PRATT|= 0.209D-02 ANGLE= 14.4 DEGREES :DIRB : |BROYD|= 0.212D-02 |PRATT|= 0.754D-02 ANGLE= 64.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8379469 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2528718 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091813 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46201711 ------- NiO.scf0 -------- --------- :ITE063: 63. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35728E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54829E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580460E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580460E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4681452E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4681452E-03 :DEN : DENSITY INTEGRAL = -1366.48793946 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43826 -2.43826 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53218 -2.43826 -1.09392 v5,v5c,v5x -3.53218 -2.43826 -1.09392 :VZERY:v0,v0c,v0x -0.81871 0.00000 -0.81871 v5,v5c,v5x -0.81871 0.00000 -0.81871 :VZERX:v0,v0c,v0x -0.81871 0.00000 -0.81871 v5,v5c,v5x -0.81871 0.00000 -0.81871 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3000 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2518 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 133 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)= -0.8155 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2862039 -4.2862039 -4.2862039 -0.9370550 0.2674460 :EIG00006: 0.2674460 0.2674460 0.2863350 0.2863350 0.3454997 :EIG00011: 0.3454997 0.3454997 0.6236163 1.8033001 1.9091700 :EIG00016: 1.9091700 1.9091700 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.261673 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7638 0.0301 0.0000 0.0000 0.0000 2.1270 5.6367 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: 0.0818 -0.3118 6.0224 -4.2638 0.0467 -0.5839 0.0044 -0.7168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1550 0.1253 0.2014 0.1408 7.7171 0.3005 0.0257 0.1959 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909151 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1298 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6729 -0.8411 0.2509 -0.0476 0.0011 -2.0579 0.0003 -3.3255 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0617 0.2657 3.8789 0.2016 0.0321 0.2772 0.0081 0.2884 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009435 :SUM : SUM OF EIGENVALUES = -23.866394415 :XSUM : SUM OF EIGENVALUES = -29.935405934 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.662277404 Phidc= 584.971784109 Eimp-TrlogGimp= -273.051435586 Tr(Sigma*G)/2-Phidc= -306.309506704 = 70.3172585158 sum_i Sigma_oo(i)*n(i)/2= 283.774044982 *n/2= 286.246431229 :EORB -22.5133354687 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488238865 Ry :2S 001: 2S -71.167355092 Ry :2PP001: 2P* -61.951812440 Ry :2P 001: 2P -60.666640290 Ry :3S 001: 3S -7.200092348 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656393359 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859374 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733846 0.000000 19932.480978 19938.214823 :RTO002: 2 14.935686 0.000000 304.070728 319.006414 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8386492 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2602665 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091513 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00807 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8379469 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2528718 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091813 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0102002 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002162 :DIS : CHARGE DISTANCE ( 0.0102002 for atom 1 spin 1) 0.0052082 :BIG check (qbig,qrms,qtot) 0.340D-02 0.510D-02 0.521D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.359389437471436E-007 2 :PLANE: INTERSTITIAL TOTAL 4.11915 DISTAN 0.281D-01 % :CHARG: CLM CHARGE TOTAL 2.90890 DISTAN 0.562D-01 % :REDuction and DMIX in Broyd: 1.0896 0.2000 :INFO : Dynamic rescale 0.317D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Bounds 0.100D+00 0.200D+00 0.459D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.173 RED 0.975 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.218D-02 :DIRP : |BROYD|= 0.264D-04 |PRATT|= 0.206D-02 ANGLE= 146.0 DEGREES :DIRB : |BROYD|= 0.122D-03 |PRATT|= 0.754D-02 ANGLE= 62.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8379451 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2528775 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091774 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46201471 ------- NiO.scf0 -------- --------- :ITE064: 64. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35728E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54829E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580460E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580460E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4681661E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4681661E-03 :DEN : DENSITY INTEGRAL = -1366.48817487 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43826 -2.43826 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53219 -2.43826 -1.09393 v5,v5c,v5x -3.53219 -2.43826 -1.09393 :VZERY:v0,v0c,v0x -0.81871 0.00000 -0.81871 v5,v5c,v5x -0.81871 0.00000 -0.81871 :VZERX:v0,v0c,v0x -0.81871 0.00000 -0.81871 v5,v5c,v5x -0.81871 0.00000 -0.81871 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3000 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2518 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 134 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)= -0.8155 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2861958 -4.2861958 -4.2861958 -0.9370533 0.2674526 :EIG00006: 0.2674526 0.2674526 0.2863420 0.2863420 0.3455017 :EIG00011: 0.3455017 0.3455017 0.6236184 1.8033013 1.9091721 :EIG00016: 1.9091721 1.9091721 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.261770 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7639 0.0301 0.0000 0.0000 0.0000 2.1270 5.6368 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: 0.0818 -0.3118 6.0224 -4.2638 0.0467 -0.5839 0.0044 -0.7168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1550 0.1253 0.2014 0.1408 7.7172 0.3005 0.0257 0.1959 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909145 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1298 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6729 -0.8411 0.2509 -0.0476 0.0011 -2.0579 0.0003 -3.3255 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0617 0.2657 3.8789 0.2016 0.0321 0.2772 0.0081 0.2884 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009415 :SUM : SUM OF EIGENVALUES = -23.866281730 :XSUM : SUM OF EIGENVALUES = -29.935209107 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.662277404 Phidc= 584.971784109 Eimp-TrlogGimp= -273.051435586 Tr(Sigma*G)/2-Phidc= -306.309506704 = 70.3172585158 sum_i Sigma_oo(i)*n(i)/2= 283.774044982 *n/2= 286.246431229 :EORB -22.5133354687 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488231939 Ry :2S 001: 2S -71.167346014 Ry :2PP001: 2P* -61.951803616 Ry :2P 001: 2P -60.666631441 Ry :3S 001: 3S -7.200084059 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656386147 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859374 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733844 0.000000 19932.480961 19938.214805 :RTO002: 2 14.935597 0.000000 304.070721 319.006317 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8386531 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2603633 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091445 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00816 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8379451 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2528775 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091774 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0103539 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002090 :DIS : CHARGE DISTANCE ( 0.0103539 for atom 1 spin 1) 0.0052815 :BIG check (qbig,qrms,qtot) 0.345D-02 0.518D-02 0.528D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.451274269403505E-007 2 :PLANE: INTERSTITIAL TOTAL 4.11917 DISTAN 0.285D-01 % :CHARG: CLM CHARGE TOTAL 2.90890 DISTAN 0.569D-01 % :REDuction and DMIX in Broyd: 1.0895 0.2000 :INFO : Dynamic rescale 0.321D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Bounds 0.992D-01 0.200D+00 0.590D+02 0.992D-01 :DIRM : MEMORY 8/8 RESCALE 3.206 RED 1.012 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.992D-01 0.170D-02 :DIRP : |BROYD|= 0.998D-03 |PRATT|= 0.208D-02 ANGLE= 6.3 DEGREES :DIRB : |BROYD|= 0.243D-02 |PRATT|= 0.755D-02 ANGLE= 43.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8376342 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2531413 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092245 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46202138 ------- NiO.scf0 -------- --------- :ITE065: 65. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35721E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54820E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580220E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580220E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4687257E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4687257E-03 :DEN : DENSITY INTEGRAL = -1366.49015867 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43783 -2.43783 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53170 -2.43783 -1.09387 v5,v5c,v5x -3.53170 -2.43783 -1.09387 :VZERY:v0,v0c,v0x -0.81866 0.00000 -0.81866 v5,v5c,v5x -0.81866 0.00000 -0.81866 :VZERX:v0,v0c,v0x -0.81866 0.00000 -0.81866 v5,v5c,v5x -0.81866 0.00000 -0.81866 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2999 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2518 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 135 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)= -0.8156 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 186 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2860992 -4.2860992 -4.2860992 -0.9371148 0.2675165 :EIG00006: 0.2675165 0.2675165 0.2864151 0.2864151 0.3454401 :EIG00011: 0.3454401 0.3454401 0.6235694 1.8032296 1.9091329 :EIG00016: 1.9091329 1.9091329 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.261325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7634 0.0301 0.0000 0.0000 0.0000 2.1268 5.6367 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: 0.0818 -0.3118 6.0224 -4.2637 0.0467 -0.5838 0.0044 -0.7169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1550 0.1253 0.2014 0.1407 7.7168 0.3006 0.0257 0.1959 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909229 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1298 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6729 -0.8412 0.2509 -0.0476 0.0011 -2.0579 0.0003 -3.3256 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0617 0.2657 3.8790 0.2016 0.0321 0.2772 0.0081 0.2884 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009211 :SUM : SUM OF EIGENVALUES = -23.865663014 :XSUM : SUM OF EIGENVALUES = -29.934180381 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.662277404 Phidc= 584.971784109 Eimp-TrlogGimp= -273.051435586 Tr(Sigma*G)/2-Phidc= -306.309506704 = 70.3172585158 sum_i Sigma_oo(i)*n(i)/2= 283.774044982 *n/2= 286.246431229 :EORB -22.5133354687 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488123944 Ry :2S 001: 2S -71.167220334 Ry :2PP001: 2P* -61.951679851 Ry :2P 001: 2P -60.666507494 Ry :3S 001: 3S -7.199982180 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656433590 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859364 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733580 0.000000 19932.480161 19938.213741 :RTO002: 2 14.935835 0.000000 304.070716 319.006551 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8387169 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2599184 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092293 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00786 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8376342 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2531413 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092245 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0093638 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002208 :DIS : CHARGE DISTANCE ( 0.0093638 for atom 1 spin 1) 0.0047923 :BIG check (qbig,qrms,qtot) 0.312D-02 0.468D-02 0.479D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.852731425447217E-007 2 :PLANE: INTERSTITIAL TOTAL 4.11840 DISTAN 0.259D-01 % :CHARG: CLM CHARGE TOTAL 2.90890 DISTAN 0.518D-01 % :REDuction and DMIX in Broyd: 1.0905 0.2000 :INFO : Dynamic rescale 0.324D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Bounds 0.109D+00 0.200D+00 0.293D+02 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 3.237 RED 0.911 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.109D+00 0.341D-02 :DIRP : |BROYD|= 0.915D-03 |PRATT|= 0.210D-02 ANGLE= 6.9 DEGREES :DIRB : |BROYD|= 0.191D-02 |PRATT|= 0.755D-02 ANGLE= 42.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8373463 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2533724 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092813 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46206693 ------- NiO.scf0 -------- --------- :ITE066: 66. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35715E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54812E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580007E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580007E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4689970E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4689970E-03 :DEN : DENSITY INTEGRAL = -1366.49212694 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43743 -2.43743 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53125 -2.43743 -1.09382 v5,v5c,v5x -3.53125 -2.43743 -1.09382 :VZERY:v0,v0c,v0x -0.81862 0.00000 -0.81862 v5,v5c,v5x -0.81862 0.00000 -0.81862 :VZERX:v0,v0c,v0x -0.81862 0.00000 -0.81862 v5,v5c,v5x -0.81862 0.00000 -0.81862 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2998 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 159 LOCAL ORBITAL :E2_0001: E( 2)= 0.2519 E(BOTTOM)= -0.047 E(TOP)= 0.551 0 1 130 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)= -0.8156 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 177 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2860120 -4.2860120 -4.2860120 -0.9371671 0.2675737 :EIG00006: 0.2675737 0.2675737 0.2864795 0.2864795 0.3453890 :EIG00011: 0.3453890 0.3453890 0.6235255 1.8031622 1.9090961 :EIG00016: 1.9090961 1.9090961 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.260840 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7630 0.0301 0.0000 0.0000 0.0000 2.1265 5.6364 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: 0.0837 -0.3048 6.0229 -4.2632 0.0472 -0.5776 0.0045 -0.7077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1531 0.1268 0.2009 0.1411 7.7158 0.3007 0.0256 0.1963 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909243 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1299 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6731 -0.8411 0.2617 -0.0457 0.0011 -2.0170 0.0003 -3.3049 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.2667 3.8681 0.2021 0.0321 0.2775 0.0081 0.2885 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009027 :SUM : SUM OF EIGENVALUES = -23.865088102 :XSUM : SUM OF EIGENVALUES = -29.933226415 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.662277404 Phidc= 584.971784109 Eimp-TrlogGimp= -273.051435586 Tr(Sigma*G)/2-Phidc= -306.309506704 = 70.3172585158 sum_i Sigma_oo(i)*n(i)/2= 283.774044982 *n/2= 286.246431229 :EORB -22.5133354687 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488009637 Ry :2S 001: 2S -71.167097160 Ry :2PP001: 2P* -61.951557354 Ry :2P 001: 2P -60.666384937 Ry :3S 001: 3S -7.199890133 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656455539 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859354 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733412 0.000000 19932.479168 19938.212580 :RTO002: 2 14.935555 0.000000 304.070679 319.006234 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8387856 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2594339 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092427 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00746 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8373463 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2533724 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092813 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0083220 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001929 :DIS : CHARGE DISTANCE ( 0.0083220 for atom 1 spin 1) 0.0042574 :BIG check (qbig,qrms,qtot) 0.277D-02 0.416D-02 0.426D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.260777873039783E-007 2 :PLANE: INTERSTITIAL TOTAL 4.11770 DISTAN 0.231D-01 % :CHARG: CLM CHARGE TOTAL 2.90890 DISTAN 0.468D-01 % :REDuction and DMIX in Broyd: 1.0915 0.2000 :INFO : Dynamic rescale 0.328D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Bounds 0.121D+00 0.200D+00 0.224D+02 0.121D+00 :DIRM : MEMORY 8/8 RESCALE 3.284 RED 0.902 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.121D+00 0.447D-02 :DIRP : |BROYD|= 0.750D-03 |PRATT|= 0.210D-02 ANGLE= 172.2 DEGREES :DIRB : |BROYD|= 0.148D-02 |PRATT|= 0.756D-02 ANGLE= 136.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8375692 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2531941 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092367 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46210990 ------- NiO.scf0 -------- --------- :ITE067: 67. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35720E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54818E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580157E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580157E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4687507E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4687507E-03 :DEN : DENSITY INTEGRAL = -1366.49081569 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43774 -2.43774 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53161 -2.43774 -1.09387 v5,v5c,v5x -3.53161 -2.43774 -1.09387 :VZERY:v0,v0c,v0x -0.81865 0.00000 -0.81865 v5,v5c,v5x -0.81865 0.00000 -0.81865 :VZERX:v0,v0c,v0x -0.81865 0.00000 -0.81865 v5,v5c,v5x -0.81865 0.00000 -0.81865 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2998 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2519 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 136 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)= -0.8156 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2860739 -4.2860739 -4.2860739 -0.9371237 0.2675341 :EIG00006: 0.2675341 0.2675341 0.2864345 0.2864345 0.3454320 :EIG00011: 0.3454320 0.3454320 0.6235620 1.8032156 1.9091266 :EIG00016: 1.9091266 1.9091266 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.261263 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7634 0.0301 0.0000 0.0000 0.0000 2.1267 5.6367 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: 0.0818 -0.3118 6.0224 -4.2636 0.0467 -0.5837 0.0044 -0.7169 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1550 0.1253 0.2014 0.1407 7.7167 0.3006 0.0257 0.1959 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909227 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1298 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6729 -0.8412 0.2509 -0.0476 0.0011 -2.0579 0.0003 -3.3256 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0617 0.2657 3.8790 0.2016 0.0321 0.2772 0.0081 0.2884 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009154 :SUM : SUM OF EIGENVALUES = -23.865442335 :XSUM : SUM OF EIGENVALUES = -29.933805433 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.662277404 Phidc= 584.971784109 Eimp-TrlogGimp= -273.051435586 Tr(Sigma*G)/2-Phidc= -306.309506704 = 70.3172585158 sum_i Sigma_oo(i)*n(i)/2= 283.774044982 *n/2= 286.246431229 :EORB -22.5133354687 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488090198 Ry :2S 001: 2S -71.167184420 Ry :2PP001: 2P* -61.951644072 Ry :2P 001: 2P -60.666471704 Ry :3S 001: 3S -7.199955586 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656426916 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859361 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733558 0.000000 19932.479878 19938.213436 :RTO002: 2 14.935754 0.000000 304.070691 319.006444 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8387372 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2598568 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092274 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00782 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8375692 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2531941 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092367 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0092045 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002071 :DIS : CHARGE DISTANCE ( 0.0092045 for atom 1 spin 1) 0.0047058 :BIG check (qbig,qrms,qtot) 0.307D-02 0.460D-02 0.471D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.760658229665349E-007 2 :PLANE: INTERSTITIAL TOTAL 4.11827 DISTAN 0.255D-01 % :CHARG: CLM CHARGE TOTAL 2.90890 DISTAN 0.510D-01 % :REDuction and DMIX in Broyd: 1.0906 0.2000 :INFO : Dynamic rescale 0.334D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Bounds 0.111D+00 0.200D+00 0.284D+01 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 3.339 RED 1.091 PRED 0.004 NEXT 0.035 :INFO : DMIXM and Projections 0.111D+00 0.352D-01 :DIRP : |BROYD|= 0.169D-01 |PRATT|= 0.217D-02 ANGLE= 5.8 DEGREES :DIRB : |BROYD|= 0.386D-01 |PRATT|= 0.757D-02 ANGLE= 42.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8324419 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2573710 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9101871 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46208269 ------- NiO.scf0 -------- --------- :ITE068: 68. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35616E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54680E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1575763E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1575763E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4757978E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4757978E-03 :DEN : DENSITY INTEGRAL = -1366.52417175 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43060 -2.43060 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52363 -2.43060 -1.09303 v5,v5c,v5x -3.52363 -2.43060 -1.09303 :VZERY:v0,v0c,v0x -0.81795 0.00000 -0.81795 v5,v5c,v5x -0.81795 0.00000 -0.81795 :VZERX:v0,v0c,v0x -0.81795 0.00000 -0.81795 v5,v5c,v5x -0.81795 0.00000 -0.81795 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2983 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2530 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 126 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)= -0.8166 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2845449 -4.2845449 -4.2845449 -0.9380666 0.2685312 :EIG00006: 0.2685312 0.2685312 0.2875793 0.2875793 0.3445051 :EIG00011: 0.3445051 0.3445051 0.6227773 1.8020239 1.9084740 :EIG00016: 1.9084740 1.9084740 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.256223 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2237 7.7585 0.0301 0.0000 0.0000 0.0000 2.1230 5.6355 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: 0.0847 -0.3017 6.0237 -4.2612 0.0476 -0.5720 0.0045 -0.6992 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1520 0.1274 0.1999 0.1410 7.7109 0.3016 0.0256 0.1964 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909992 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1305 0.0333 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6734 -0.8419 0.2736 -0.0443 0.0012 -1.9581 0.0003 -3.2896 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2676 3.8569 0.2023 0.0321 0.2784 0.0082 0.2892 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.005958 :SUM : SUM OF EIGENVALUES = -23.855497144 :XSUM : SUM OF EIGENVALUES = -29.917330437 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.662277404 Phidc= 584.971784109 Eimp-TrlogGimp= -273.051435586 Tr(Sigma*G)/2-Phidc= -306.309506704 = 70.3172585158 sum_i Sigma_oo(i)*n(i)/2= 283.774044982 *n/2= 286.246431229 :EORB -22.5133354687 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486194344 Ry :2S 001: 2S -71.165087431 Ry :2PP001: 2P* -61.949565879 Ry :2P 001: 2P -60.664391778 Ry :3S 001: 3S -7.198341441 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656916500 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859196 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.730325 0.000000 19932.464176 19938.194501 :RTO002: 2 14.935035 0.000000 304.070150 319.005185 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8399075 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2548150 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00471 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8324419 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2573710 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9101871 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037335 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002874 :DIS : CHARGE DISTANCE ( 0.0037335 for atom 1 spin 1) 0.0020105 :BIG check (qbig,qrms,qtot) 0.124D-02 0.187D-02 0.201D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.458163589314208E-008 2 :PLANE: INTERSTITIAL TOTAL 4.10579 DISTAN 0.103D-01 % :CHARG: CLM CHARGE TOTAL 2.90889 DISTAN 0.187D-01 % :REDuction and DMIX in Broyd: 1.0960 0.2000 :INFO : Dynamic rescale 0.332D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Bounds 0.221D+00 0.200D+00 0.447D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.323 RED 0.370 PRED 0.035 NEXT 0.224 :INFO : DMIXM and Projections 0.200D+00 0.224D+00 :DIRP : |BROYD|= 0.421D-02 |PRATT|= 0.157D-02 ANGLE= 4.2 DEGREES :DIRB : |BROYD|= 0.801D-02 |PRATT|= 0.506D-02 ANGLE= 50.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8337115 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2563660 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099225 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46278266 ------- NiO.scf0 -------- --------- :ITE069: 69. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35642E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54715E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576447E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576447E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4745492E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4745492E-03 :DEN : DENSITY INTEGRAL = -1366.51594152 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43234 -2.43234 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52563 -2.43234 -1.09329 v5,v5c,v5x -3.52563 -2.43234 -1.09329 :VZERY:v0,v0c,v0x -0.81813 0.00000 -0.81813 v5,v5c,v5x -0.81813 0.00000 -0.81813 :VZERX:v0,v0c,v0x -0.81813 0.00000 -0.81813 v5,v5c,v5x -0.81813 0.00000 -0.81813 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2987 E(BOTTOM)= -4.359 E(TOP)= -4.239 1 2 160 LOCAL ORBITAL :E2_0001: E( 2)= 0.2527 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 131 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)= -0.8163 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 177 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2849146 -4.2849146 -4.2849146 -0.9378417 0.2682898 :EIG00006: 0.2682898 0.2682898 0.2873092 0.2873092 0.3447228 :EIG00011: 0.3447228 0.3447228 0.6229694 1.8023186 1.9086364 :EIG00016: 1.9086364 1.9086364 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.233692 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2237 7.7360 0.0301 0.0000 0.0000 0.0000 2.1137 5.6223 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: 0.0882 -0.2908 6.0227 -4.2622 0.0386 -0.6984 0.0046 -0.6869 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1485 0.1014 0.2010 0.1107 7.6973 0.3424 0.0255 0.1482 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909798 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1306 0.0331 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6736 -0.8416 0.2836 -0.0443 0.0010 -2.2265 0.0004 -2.8414 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0608 0.2588 3.8470 0.1256 0.0321 0.3321 0.0081 0.3255 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.982159 :SUM : SUM OF EIGENVALUES = -23.865718020 :XSUM : SUM OF EIGENVALUES = -29.962542329 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.633904823 Phidc= 584.803834905 Eimp-TrlogGimp= -272.351867689 Tr(Sigma*G)/2-Phidc= -306.169930082 = 70.3143840337 sum_i Sigma_oo(i)*n(i)/2= 283.748498592 *n/2= 286.152549978 :EORB -22.5030767753 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486662197 Ry :2S 001: 2S -71.165604024 Ry :2PP001: 2P* -61.950078122 Ry :2P 001: 2P -60.664904418 Ry :3S 001: 3S -7.198732294 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656822033 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859237 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.730694 0.000000 19932.468187 19938.198881 :RTO002: 2 14.933210 0.000000 304.070243 319.003453 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8385252 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2322844 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9097981 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98061 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8337115 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2563660 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099225 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0323036 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002883 :DIS : CHARGE DISTANCE ( 0.0323036 for atom 1 spin 1) 0.0162959 :BIG check (qbig,qrms,qtot) 0.108D-01 0.162D-01 0.163D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.889429696035296E-006 2 :PLANE: INTERSTITIAL TOTAL 4.10889 DISTAN 0.960D-01 % :CHARG: CLM CHARGE TOTAL 2.90888 DISTAN 0.164D+00 % :REDuction and DMIX in Broyd: 1.0679 0.2000 :INFO : Dynamic rescale 0.329D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Bounds 0.100D+00 0.200D+00 0.652D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.293 RED 8.807 PRED 0.224 NEXT 0.015 :INFO : DMIXM and Projections 0.100D+00 0.153D-01 :DIRP : |BROYD|= 0.466D-02 |PRATT|= 0.725D-02 ANGLE= 176.1 DEGREES :DIRB : |BROYD|= 0.895D-02 |PRATT|= 0.223D-01 ANGLE= 132.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8323105 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2574940 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9101954 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46015133 ------- NiO.scf0 -------- --------- :ITE070: 70. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35613E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54675E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1575716E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1575716E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4760822E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4760822E-03 :DEN : DENSITY INTEGRAL = -1366.52475792 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43041 -2.43041 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52340 -2.43041 -1.09300 v5,v5c,v5x -3.52340 -2.43041 -1.09300 :VZERY:v0,v0c,v0x -0.81793 0.00000 -0.81793 v5,v5c,v5x -0.81793 0.00000 -0.81793 :VZERX:v0,v0c,v0x -0.81793 0.00000 -0.81793 v5,v5c,v5x -0.81793 0.00000 -0.81793 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2983 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 159 LOCAL ORBITAL :E2_0001: E( 2)= 0.2530 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 128 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)= -0.8166 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 186 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2845056 -4.2845056 -4.2845056 -0.9381033 0.2685570 :EIG00006: 0.2685570 0.2685570 0.2876082 0.2876082 0.3444667 :EIG00011: 0.3444667 0.3444667 0.6227504 1.8019911 1.9084539 :EIG00016: 1.9084539 1.9084539 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.232665 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7350 0.0301 0.0000 0.0000 0.0000 2.1128 5.6222 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: 0.0881 -0.2910 6.0234 -4.2614 0.0388 -0.6965 0.0046 -0.6823 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1485 0.1014 0.2003 0.1109 7.6962 0.3427 0.0255 0.1484 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910024 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1308 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6737 -0.8418 0.2905 -0.0434 0.0010 -2.1915 0.0004 -2.8360 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0608 0.2588 3.8402 0.1257 0.0321 0.3324 0.0081 0.3257 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.981344 :SUM : SUM OF EIGENVALUES = -23.863124653 :XSUM : SUM OF EIGENVALUES = -29.958283747 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.633904823 Phidc= 584.803834905 Eimp-TrlogGimp= -272.351867689 Tr(Sigma*G)/2-Phidc= -306.169930082 = 70.3143840337 sum_i Sigma_oo(i)*n(i)/2= 283.748498592 *n/2= 286.152549978 :EORB -22.5030767753 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486158239 Ry :2S 001: 2S -71.165041985 Ry :2PP001: 2P* -61.949521572 Ry :2P 001: 2P -60.664347360 Ry :3S 001: 3S -7.198300023 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656967296 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859192 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.729856 0.000000 19932.463966 19938.193823 :RTO002: 2 14.933136 0.000000 304.070178 319.003314 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8388496 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2312565 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9100241 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98013 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8323105 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2574940 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9101954 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0353550 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003213 :DIS : CHARGE DISTANCE ( 0.0353550 for atom 1 spin 1) 0.0178381 :BIG check (qbig,qrms,qtot) 0.118D-01 0.177D-01 0.178D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.607544830590308E-006 2 :PLANE: INTERSTITIAL TOTAL 4.10541 DISTAN 0.105D+00 % :CHARG: CLM CHARGE TOTAL 2.90889 DISTAN 0.179D+00 % :REDuction and DMIX in Broyd: 1.0650 0.2000 :INFO : Dynamic rescale 0.327D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Bounds 0.915D-01 0.200D+00 0.681D+01 0.915D-01 :DIRM : MEMORY 8/8 RESCALE 3.266 RED 1.093 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.915D-01 0.147D-01 :DIRP : |BROYD|= 0.267D-03 |PRATT|= 0.716D-02 ANGLE= 170.0 DEGREES :DIRB : |BROYD|= 0.555D-03 |PRATT|= 0.223D-01 ANGLE= 126.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8322334 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2575533 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9102133 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46032702 ------- NiO.scf0 -------- --------- :ITE071: 71. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35611E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54673E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1575717E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1575717E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4761099E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4761099E-03 :DEN : DENSITY INTEGRAL = -1366.52522511 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43030 -2.43030 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52328 -2.43030 -1.09298 v5,v5c,v5x -3.52328 -2.43030 -1.09298 :VZERY:v0,v0c,v0x -0.81792 0.00000 -0.81792 v5,v5c,v5x -0.81792 0.00000 -0.81792 :VZERX:v0,v0c,v0x -0.81792 0.00000 -0.81792 v5,v5c,v5x -0.81792 0.00000 -0.81792 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2983 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.2531 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 133 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)= -0.8166 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2844843 -4.2844843 -4.2844843 -0.9381171 0.2685709 :EIG00006: 0.2685709 0.2685709 0.2876230 0.2876230 0.3444534 :EIG00011: 0.3444534 0.3444534 0.6227384 1.8019731 1.9084436 :EIG00016: 1.9084436 1.9084436 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.232367 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7347 0.0301 0.0000 0.0000 0.0000 2.1127 5.6220 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: 0.0881 -0.2911 6.0234 -4.2613 0.0388 -0.6965 0.0046 -0.6824 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1485 0.1014 0.2003 0.1109 7.6960 0.3427 0.0255 0.1484 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910043 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1308 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6737 -0.8419 0.2905 -0.0434 0.0010 -2.1915 0.0004 -2.8360 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0608 0.2588 3.8402 0.1257 0.0321 0.3324 0.0081 0.3258 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.981299 :SUM : SUM OF EIGENVALUES = -23.862995604 :XSUM : SUM OF EIGENVALUES = -29.958071222 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.633904823 Phidc= 584.803834905 Eimp-TrlogGimp= -272.351867689 Tr(Sigma*G)/2-Phidc= -306.169930082 = 70.3143840337 sum_i Sigma_oo(i)*n(i)/2= 283.748498592 *n/2= 286.152549978 :EORB -22.5030767753 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486131418 Ry :2S 001: 2S -71.165011983 Ry :2PP001: 2P* -61.949491859 Ry :2P 001: 2P -60.664317621 Ry :3S 001: 3S -7.198277454 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656973191 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859190 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.729821 0.000000 19932.463730 19938.193550 :RTO002: 2 14.933279 0.000000 304.070179 319.003458 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8388686 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2309589 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9100433 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.97987 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8322334 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2575533 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9102133 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0358633 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003121 :DIS : CHARGE DISTANCE ( 0.0358633 for atom 1 spin 1) 0.0180877 :BIG check (qbig,qrms,qtot) 0.120D-01 0.179D-01 0.181D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.728652426585627E-006 2 :PLANE: INTERSTITIAL TOTAL 4.10522 DISTAN 0.106D+00 % :CHARG: CLM CHARGE TOTAL 2.90890 DISTAN 0.182D+00 % :REDuction and DMIX in Broyd: 1.0645 0.2000 :INFO : Dynamic rescale 0.324D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Bounds 0.902D-01 0.200D+00 0.788D+01 0.902D-01 :DIRM : MEMORY 8/8 RESCALE 3.242 RED 1.014 PRED 0.015 NEXT 0.013 :INFO : DMIXM and Projections 0.902D-01 0.127D-01 :DIRP : |BROYD|= 0.429D-02 |PRATT|= 0.710D-02 ANGLE= 5.1 DEGREES :DIRB : |BROYD|= 0.793D-02 |PRATT|= 0.222D-01 ANGLE= 46.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8335317 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2565368 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099314 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46033978 ------- NiO.scf0 -------- --------- :ITE072: 72. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35639E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54710E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576283E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576283E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4750667E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4750667E-03 :DEN : DENSITY INTEGRAL = -1366.51744594 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43208 -2.43208 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52534 -2.43208 -1.09326 v5,v5c,v5x -3.52534 -2.43208 -1.09326 :VZERY:v0,v0c,v0x -0.81810 0.00000 -0.81810 v5,v5c,v5x -0.81810 0.00000 -0.81810 :VZERX:v0,v0c,v0x -0.81810 0.00000 -0.81810 v5,v5c,v5x -0.81810 0.00000 -0.81810 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2986 E(BOTTOM)= -4.358 E(TOP)= -4.239 1 2 160 LOCAL ORBITAL :E2_0001: E( 2)= 0.2528 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 128 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)= -0.8164 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2848405 -4.2848405 -4.2848405 -0.9378877 0.2683404 :EIG00006: 0.2683404 0.2683404 0.2873674 0.2873674 0.3446744 :EIG00011: 0.3446744 0.3446744 0.6229367 1.8022744 1.9086138 :EIG00016: 1.9086138 1.9086138 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.233535 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2237 7.7358 0.0301 0.0000 0.0000 0.0000 2.1135 5.6223 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: 0.0882 -0.2909 6.0227 -4.2622 0.0386 -0.6985 0.0046 -0.6869 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1485 0.1014 0.2009 0.1106 7.6972 0.3425 0.0255 0.1482 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909882 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1307 0.0331 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6736 -0.8416 0.2836 -0.0443 0.0010 -2.2267 0.0004 -2.8415 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0608 0.2588 3.8470 0.1256 0.0321 0.3321 0.0081 0.3255 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.982005 :SUM : SUM OF EIGENVALUES = -23.865224063 :XSUM : SUM OF EIGENVALUES = -29.961713146 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.633904823 Phidc= 584.803834905 Eimp-TrlogGimp= -272.351867689 Tr(Sigma*G)/2-Phidc= -306.169930082 = 70.3143840337 sum_i Sigma_oo(i)*n(i)/2= 283.748498592 *n/2= 286.152549978 :EORB -22.5030767753 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486577173 Ry :2S 001: 2S -71.165506631 Ry :2PP001: 2P* -61.949981959 Ry :2P 001: 2P -60.664808140 Ry :3S 001: 3S -7.198654451 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656884528 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859230 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.730406 0.000000 19932.467580 19938.197987 :RTO002: 2 14.933367 0.000000 304.070280 319.003647 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8385547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2321272 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9098815 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98056 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8335317 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2565368 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099314 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0327832 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002355 :DIS : CHARGE DISTANCE ( 0.0327832 for atom 1 spin 1) 0.0165094 :BIG check (qbig,qrms,qtot) 0.109D-01 0.164D-01 0.165D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.972039091592258E-006 2 :PLANE: INTERSTITIAL TOTAL 4.10842 DISTAN 0.970D-01 % :CHARG: CLM CHARGE TOTAL 2.90888 DISTAN 0.166D+00 % :REDuction and DMIX in Broyd: 1.0675 0.2000 :INFO : Dynamic rescale 0.321D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Bounds 0.986D-01 0.200D+00 0.841D+01 0.986D-01 :DIRM : MEMORY 8/8 RESCALE 3.215 RED 0.915 PRED 0.013 NEXT 0.012 :INFO : DMIXM and Projections 0.986D-01 0.119D-01 :DIRP : |BROYD|= 0.124D-02 |PRATT|= 0.705D-02 ANGLE= 170.5 DEGREES :DIRB : |BROYD|= 0.292D-02 |PRATT|= 0.222D-01 ANGLE= 129.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8331580 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2568747 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099672 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46018882 ------- NiO.scf0 -------- --------- :ITE073: 73. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35630E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54698E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576280E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576280E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4759671E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4759671E-03 :DEN : DENSITY INTEGRAL = -1366.52037610 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43153 -2.43153 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52470 -2.43153 -1.09317 v5,v5c,v5x -3.52470 -2.43153 -1.09317 :VZERY:v0,v0c,v0x -0.81805 0.00000 -0.81805 v5,v5c,v5x -0.81805 0.00000 -0.81805 :VZERX:v0,v0c,v0x -0.81805 0.00000 -0.81805 v5,v5c,v5x -0.81805 0.00000 -0.81805 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2985 E(BOTTOM)= -4.358 E(TOP)= -4.239 1 2 157 LOCAL ORBITAL :E2_0001: E( 2)= 0.2529 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 127 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)= -0.8165 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 177 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2846955 -4.2846955 -4.2846955 -0.9379775 0.2684394 :EIG00006: 0.2684394 0.2684394 0.2874771 0.2874771 0.3445825 :EIG00011: 0.3445825 0.3445825 0.6228694 1.8021813 1.9085645 :EIG00016: 1.9085645 1.9085645 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.232978 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7353 0.0301 0.0000 0.0000 0.0000 2.1132 5.6221 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: 0.0881 -0.2909 6.0234 -4.2615 0.0388 -0.6964 0.0046 -0.6822 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1485 0.1014 0.2003 0.1110 7.6966 0.3426 0.0255 0.1484 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909996 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1308 0.0331 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6737 -0.8417 0.2905 -0.0433 0.0010 -2.1913 0.0004 -2.8359 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0608 0.2588 3.8402 0.1258 0.0321 0.3323 0.0081 0.3257 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.981708 :SUM : SUM OF EIGENVALUES = -23.864259495 :XSUM : SUM OF EIGENVALUES = -29.960104412 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.633904823 Phidc= 584.803834905 Eimp-TrlogGimp= -272.351867689 Tr(Sigma*G)/2-Phidc= -306.169930082 = 70.3143840337 sum_i Sigma_oo(i)*n(i)/2= 283.748498592 *n/2= 286.152549978 :EORB -22.5030767753 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486419249 Ry :2S 001: 2S -71.165317064 Ry :2PP001: 2P* -61.949795646 Ry :2P 001: 2P -60.664621517 Ry :3S 001: 3S -7.198501802 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656999005 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859216 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.729927 0.000000 19932.466461 19938.196388 :RTO002: 2 14.933376 0.000000 304.070408 319.003784 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8386299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2315706 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099965 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98020 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8331580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2568747 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099672 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0340427 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001642 :DIS : CHARGE DISTANCE ( 0.0340427 for atom 1 spin 1) 0.0171035 :BIG check (qbig,qrms,qtot) 0.113D-01 0.170D-01 0.171D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.238991289659651E-006 2 :PLANE: INTERSTITIAL TOTAL 4.10740 DISTAN 0.100D+00 % :CHARG: CLM CHARGE TOTAL 2.90888 DISTAN 0.173D+00 % :REDuction and DMIX in Broyd: 1.0664 0.2000 :INFO : Dynamic rescale 0.319D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Bounds 0.950D-01 0.200D+00 0.123D+02 0.950D-01 :DIRM : MEMORY 8/8 RESCALE 3.189 RED 1.038 PRED 0.012 NEXT 0.008 :INFO : DMIXM and Projections 0.950D-01 0.811D-02 :DIRP : |BROYD|= 0.417D-03 |PRATT|= 0.696D-02 ANGLE= 16.0 DEGREES :DIRB : |BROYD|= 0.770D-03 |PRATT|= 0.222D-01 ANGLE= 54.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8332827 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2567849 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099324 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46026397 ------- NiO.scf0 -------- --------- :ITE074: 74. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35633E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54701E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576439E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576439E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4760128E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4760128E-03 :DEN : DENSITY INTEGRAL = -1366.51981783 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43169 -2.43169 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52488 -2.43169 -1.09319 v5,v5c,v5x -3.52488 -2.43169 -1.09319 :VZERY:v0,v0c,v0x -0.81806 0.00000 -0.81806 v5,v5c,v5x -0.81806 0.00000 -0.81806 :VZERX:v0,v0c,v0x -0.81806 0.00000 -0.81806 v5,v5c,v5x -0.81806 0.00000 -0.81806 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2985 E(BOTTOM)= -4.358 E(TOP)= -4.239 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2529 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 125 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)= -0.8165 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 175 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2847198 -4.2847198 -4.2847198 -0.9379589 0.2684251 :EIG00006: 0.2684251 0.2684251 0.2874605 0.2874605 0.3446000 :EIG00011: 0.3446000 0.3446000 0.6228868 1.8022085 1.9085808 :EIG00016: 1.9085808 1.9085808 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.233330 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7357 0.0301 0.0000 0.0000 0.0000 2.1133 5.6224 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: 0.0881 -0.2909 6.0234 -4.2616 0.0388 -0.6964 0.0046 -0.6822 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1485 0.1014 0.2003 0.1110 7.6969 0.3425 0.0255 0.1484 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910005 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1308 0.0331 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6737 -0.8417 0.2905 -0.0433 0.0010 -2.1912 0.0004 -2.8359 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0608 0.2588 3.8402 0.1258 0.0321 0.3323 0.0081 0.3256 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.981759 :SUM : SUM OF EIGENVALUES = -23.864375630 :XSUM : SUM OF EIGENVALUES = -29.960289668 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.633904823 Phidc= 584.803834905 Eimp-TrlogGimp= -272.351867689 Tr(Sigma*G)/2-Phidc= -306.169930082 = 70.3143840337 sum_i Sigma_oo(i)*n(i)/2= 283.748498592 *n/2= 286.152549978 :EORB -22.5030767753 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486456239 Ry :2S 001: 2S -71.165353444 Ry :2PP001: 2P* -61.949832173 Ry :2P 001: 2P -60.664658027 Ry :3S 001: 3S -7.198527595 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657005836 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859220 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.729945 0.000000 19932.466838 19938.196783 :RTO002: 2 14.933485 0.000000 304.070465 319.003950 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8386013 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2319219 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9100051 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98053 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8332827 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2567849 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099324 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0334437 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001693 :DIS : CHARGE DISTANCE ( 0.0334437 for atom 1 spin 1) 0.0168065 :BIG check (qbig,qrms,qtot) 0.111D-01 0.167D-01 0.168D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.083770457735107E-006 2 :PLANE: INTERSTITIAL TOTAL 4.10768 DISTAN 0.984D-01 % :CHARG: CLM CHARGE TOTAL 2.90888 DISTAN 0.170D+00 % :REDuction and DMIX in Broyd: 1.0669 0.2000 :INFO : Dynamic rescale 0.316D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Bounds 0.967D-01 0.200D+00 0.100D+02 0.967D-01 :DIRM : MEMORY 8/8 RESCALE 3.164 RED 0.982 PRED 0.008 NEXT 0.010 :INFO : DMIXM and Projections 0.967D-01 0.997D-02 :DIRP : |BROYD|= 0.567D-03 |PRATT|= 0.690D-02 ANGLE= 8.2 DEGREES :DIRB : |BROYD|= 0.110D-02 |PRATT|= 0.222D-01 ANGLE= 49.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8334468 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2566399 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099133 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46025292 ------- NiO.scf0 -------- --------- :ITE075: 75. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35636E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54706E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576584E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576584E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4758641E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4758641E-03 :DEN : DENSITY INTEGRAL = -1366.51886731 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43192 -2.43192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52514 -2.43192 -1.09323 v5,v5c,v5x -3.52514 -2.43192 -1.09323 :VZERY:v0,v0c,v0x -0.81808 0.00000 -0.81808 v5,v5c,v5x -0.81808 0.00000 -0.81808 :VZERX:v0,v0c,v0x -0.81808 0.00000 -0.81808 v5,v5c,v5x -0.81808 0.00000 -0.81808 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2985 E(BOTTOM)= -4.358 E(TOP)= -4.239 1 2 159 LOCAL ORBITAL :E2_0001: E( 2)= 0.2528 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 127 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)= -0.8164 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2847706 -4.2847706 -4.2847706 -0.9379163 0.2683914 :EIG00006: 0.2683914 0.2683914 0.2874231 0.2874231 0.3446447 :EIG00011: 0.3446447 0.3446447 0.6229179 1.8022475 1.9086035 :EIG00016: 1.9086035 1.9086035 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.233418 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7358 0.0301 0.0000 0.0000 0.0000 2.1134 5.6223 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: 0.0882 -0.2909 6.0227 -4.2621 0.0386 -0.6985 0.0046 -0.6870 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1485 0.1014 0.2009 0.1106 7.6971 0.3425 0.0255 0.1482 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909947 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1307 0.0331 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6737 -0.8417 0.2836 -0.0443 0.0010 -2.2268 0.0004 -2.8415 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0608 0.2588 3.8471 0.1256 0.0321 0.3321 0.0081 0.3256 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.981853 :SUM : SUM OF EIGENVALUES = -23.864625761 :XSUM : SUM OF EIGENVALUES = -29.960690408 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.633904823 Phidc= 584.803834905 Eimp-TrlogGimp= -272.351867689 Tr(Sigma*G)/2-Phidc= -306.169930082 = 70.3143840337 sum_i Sigma_oo(i)*n(i)/2= 283.748498592 *n/2= 286.152549978 :EORB -22.5030767753 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486521095 Ry :2S 001: 2S -71.165422686 Ry :2PP001: 2P* -61.949901039 Ry :2P 001: 2P -60.664726927 Ry :3S 001: 3S -7.198581193 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656954442 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859225 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.730177 0.000000 19932.467373 19938.197550 :RTO002: 2 14.933498 0.000000 304.070461 319.003959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8385798 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2320107 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099472 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98054 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8334468 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2566399 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099133 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0331053 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001144 :DIS : CHARGE DISTANCE ( 0.0331053 for atom 1 spin 1) 0.0166098 :BIG check (qbig,qrms,qtot) 0.110D-01 0.166D-01 0.166D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.009210453761171E-006 2 :PLANE: INTERSTITIAL TOTAL 4.10810 DISTAN 0.975D-01 % :CHARG: CLM CHARGE TOTAL 2.90887 DISTAN 0.168D+00 % :REDuction and DMIX in Broyd: 1.0673 0.2000 :INFO : Dynamic rescale 0.314D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Bounds 0.977D-01 0.200D+00 0.138D+02 0.977D-01 :DIRM : MEMORY 8/8 RESCALE 3.138 RED 0.990 PRED 0.010 NEXT 0.007 :INFO : DMIXM and Projections 0.977D-01 0.727D-02 :DIRP : |BROYD|= 0.664D-02 |PRATT|= 0.685D-02 ANGLE= 6.5 DEGREES :DIRB : |BROYD|= 0.126D-01 |PRATT|= 0.222D-01 ANGLE= 47.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8354342 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2549954 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9095704 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46023846 ------- NiO.scf0 -------- --------- :ITE076: 76. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35678E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54765E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577351E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577351E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4743351E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4743351E-03 :DEN : DENSITY INTEGRAL = -1366.50753316 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43464 -2.43464 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52835 -2.43464 -1.09371 v5,v5c,v5x -3.52835 -2.43464 -1.09371 :VZERY:v0,v0c,v0x -0.81837 0.00000 -0.81837 v5,v5c,v5x -0.81837 0.00000 -0.81837 :VZERX:v0,v0c,v0x -0.81837 0.00000 -0.81837 v5,v5c,v5x -0.81837 0.00000 -0.81837 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2991 E(BOTTOM)= -4.359 E(TOP)= -4.239 1 2 155 LOCAL ORBITAL :E2_0001: E( 2)= 0.2524 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 128 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)= -0.8160 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2853426 -4.2853426 -4.2853426 -0.9374856 0.2680160 :EIG00006: 0.2680160 0.2680160 0.2870133 0.2870133 0.3450789 :EIG00011: 0.3450789 0.3450789 0.6232595 1.8027173 1.9088762 :EIG00016: 1.9088762 1.9088762 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.235390 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7376 0.0301 0.0000 0.0000 0.0000 2.1148 5.6229 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: 0.0882 -0.2905 6.0227 -4.2627 0.0387 -0.6983 0.0046 -0.6866 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1485 0.1016 0.2010 0.1108 7.6989 0.3422 0.0255 0.1483 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909463 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1303 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6736 -0.8412 0.2836 -0.0440 0.0010 -2.2258 0.0004 -2.8411 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0608 0.2588 3.8467 0.1257 0.0321 0.3319 0.0081 0.3253 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.982934 :SUM : SUM OF EIGENVALUES = -23.867767214 :XSUM : SUM OF EIGENVALUES = -29.965759392 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.633904823 Phidc= 584.803834905 Eimp-TrlogGimp= -272.351867689 Tr(Sigma*G)/2-Phidc= -306.169930082 = 70.3143840337 sum_i Sigma_oo(i)*n(i)/2= 283.748498592 *n/2= 286.152549978 :EORB -22.5030767753 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487212406 Ry :2S 001: 2S -71.166196632 Ry :2PP001: 2P* -61.950666885 Ry :2P 001: 2P -60.665493531 Ry :3S 001: 3S -7.199185605 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656580946 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859289 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.731931 0.000000 19932.473082 19938.205013 :RTO002: 2 14.933237 0.000000 304.070407 319.003644 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8381956 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2339825 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9094634 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98164 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8354342 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2549954 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9095704 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0281912 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002521 :DIS : CHARGE DISTANCE ( 0.0281912 for atom 1 spin 1) 0.0142216 :BIG check (qbig,qrms,qtot) 0.940D-02 0.141D-01 0.142D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.922637502693996E-006 2 :PLANE: INTERSTITIAL TOTAL 4.11319 DISTAN 0.831D-01 % :CHARG: CLM CHARGE TOTAL 2.90884 DISTAN 0.143D+00 % :REDuction and DMIX in Broyd: 1.0720 0.2000 :INFO : Dynamic rescale 0.311D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Bounds 0.115D+00 0.200D+00 0.114D+02 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 3.114 RED 0.853 PRED 0.007 NEXT 0.009 :INFO : DMIXM and Projections 0.115D+00 0.876D-02 :DIRP : |BROYD|= 0.518D-02 |PRATT|= 0.680D-02 ANGLE= 7.1 DEGREES :DIRB : |BROYD|= 0.979D-02 |PRATT|= 0.222D-01 ANGLE= 48.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8370329 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2537295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092376 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46003622 ------- NiO.scf0 -------- --------- :ITE077: 77. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35712E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54811E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578066E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578066E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4735110E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4735110E-03 :DEN : DENSITY INTEGRAL = -1366.49871034 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43681 -2.43681 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53089 -2.43681 -1.09408 v5,v5c,v5x -3.53089 -2.43681 -1.09408 :VZERY:v0,v0c,v0x -0.81859 0.00000 -0.81859 v5,v5c,v5x -0.81859 0.00000 -0.81859 :VZERX:v0,v0c,v0x -0.81859 0.00000 -0.81859 v5,v5c,v5x -0.81859 0.00000 -0.81859 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2995 E(BOTTOM)= -4.359 E(TOP)= -4.240 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2521 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 128 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)= -0.8156 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2857669 -4.2857669 -4.2857669 -0.9371831 0.2677418 :EIG00006: 0.2677418 0.2677418 0.2867128 0.2867128 0.3453748 :EIG00011: 0.3453748 0.3453748 0.6235140 1.8030893 1.9090921 :EIG00016: 1.9090921 1.9090921 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.236706 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7389 0.0301 0.0000 0.0000 0.0000 2.1157 5.6232 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: 0.0851 -0.3009 6.0221 -4.2636 0.0384 -0.7037 0.0045 -0.7013 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1516 0.0996 0.2017 0.1106 7.7005 0.3420 0.0256 0.1478 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909249 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1301 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6732 -0.8412 0.2666 -0.0466 0.0010 -2.2732 0.0004 -2.8797 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2570 3.8635 0.1253 0.0321 0.3315 0.0081 0.3249 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.983744 :SUM : SUM OF EIGENVALUES = -23.870203359 :XSUM : SUM OF EIGENVALUES = -29.969690882 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.633904823 Phidc= 584.803834905 Eimp-TrlogGimp= -272.351867689 Tr(Sigma*G)/2-Phidc= -306.169930082 = 70.3143840337 sum_i Sigma_oo(i)*n(i)/2= 283.748498592 *n/2= 286.152549978 :EORB -22.5030767753 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487733524 Ry :2S 001: 2S -71.166775741 Ry :2PP001: 2P* -61.951240321 Ry :2P 001: 2P -60.666067496 Ry :3S 001: 3S -7.199634768 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656428179 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859338 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732829 0.000000 19932.477541 19938.210370 :RTO002: 2 14.933663 0.000000 304.070535 319.004198 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8378394 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2352995 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092486 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98239 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8370329 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2537295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092376 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0246390 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001413 :DIS : CHARGE DISTANCE ( 0.0246390 for atom 1 spin 1) 0.0123901 :BIG check (qbig,qrms,qtot) 0.821D-02 0.123D-01 0.124D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.222072764734747E-006 2 :PLANE: INTERSTITIAL TOTAL 4.11715 DISTAN 0.724D-01 % :CHARG: CLM CHARGE TOTAL 2.90880 DISTAN 0.125D+00 % :REDuction and DMIX in Broyd: 1.0755 0.2000 :INFO : Dynamic rescale 0.310D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Bounds 0.131D+00 0.200D+00 0.294D+01 0.131D+00 :DIRM : MEMORY 8/8 RESCALE 3.104 RED 0.875 PRED 0.009 NEXT 0.034 :INFO : DMIXM and Projections 0.131D+00 0.340D-01 :DIRP : |BROYD|= 0.343D-01 |PRATT|= 0.676D-02 ANGLE= 6.2 DEGREES :DIRB : |BROYD|= 0.658D-01 |PRATT|= 0.221D-01 ANGLE= 47.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.131 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8476583 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2451009 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072408 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45988552 ------- NiO.scf0 -------- --------- :ITE078: 78. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35937E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55123E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582673E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582673E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4661116E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4661116E-03 :DEN : DENSITY INTEGRAL = -1366.43821962 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45135 -2.45135 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54790 -2.45135 -1.09656 v5,v5c,v5x -3.54790 -2.45135 -1.09656 :VZERY:v0,v0c,v0x -0.82009 0.00000 -0.82009 v5,v5c,v5x -0.82009 0.00000 -0.82009 :VZERX:v0,v0c,v0x -0.82009 0.00000 -0.82009 v5,v5c,v5x -0.82009 0.00000 -0.82009 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3025 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2499 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 134 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)= -0.8134 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 177 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2887406 -4.2887406 -4.2887406 -0.9350445 0.2657992 :EIG00006: 0.2657992 0.2657992 0.2845828 0.2845828 0.3474966 :EIG00011: 0.3474966 0.3474966 0.6252616 1.8055863 1.9105378 :EIG00016: 1.9105378 1.9105378 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.246654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2370 6.2239 7.7484 0.0301 0.0000 0.0000 0.0000 2.1227 5.6257 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: 0.0852 -0.2991 6.0221 -4.2665 0.0384 -0.7027 0.0045 -0.6994 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1518 0.1004 0.2018 0.1114 7.7099 0.3405 0.0256 0.1482 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907298 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1285 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8390 0.2664 -0.0450 0.0010 -2.2687 0.0004 -2.8779 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2570 3.8620 0.1260 0.0319 0.3303 0.0080 0.3234 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.989441 :SUM : SUM OF EIGENVALUES = -23.887274228 :XSUM : SUM OF EIGENVALUES = -29.997331815 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.633904823 Phidc= 584.803834905 Eimp-TrlogGimp= -272.351867689 Tr(Sigma*G)/2-Phidc= -306.169930082 = 70.3143840337 sum_i Sigma_oo(i)*n(i)/2= 283.748498592 *n/2= 286.152549978 :EORB -22.5030767753 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491305257 Ry :2S 001: 2S -71.170784824 Ry :2PP001: 2P* -61.955205725 Ry :2P 001: 2P -60.670036997 Ry :3S 001: 3S -7.202778671 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.654987877 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859670 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.740430 0.000000 19932.507141 19938.247571 :RTO002: 2 14.934586 0.000000 304.070855 319.005442 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8356003 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2452506 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072984 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98815 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8476583 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2451009 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072408 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009867 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003107 :DIS : CHARGE DISTANCE ( 0.0009867 for atom 1 spin 1) 0.0006487 :BIG check (qbig,qrms,qtot) 0.329D-03 0.517D-03 0.649D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.474636036817030E-009 2 :PLANE: INTERSTITIAL TOTAL 4.14383 DISTAN 0.185D-02 % :CHARG: CLM CHARGE TOTAL 2.90861 DISTAN 0.506D-02 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.317D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Bounds 0.262D+00 0.200D+00 0.138D+00 0.138D+00 :DIRM : MEMORY 8/8 RESCALE 3.171 RED 0.039 PRED 0.034 NEXT 0.724 :INFO : DMIXM and Projections 0.138D+00 0.724D+00 :DIRP : |BROYD|= 0.955D-03 |PRATT|= 0.188D-03 ANGLE= 15.3 DEGREES :DIRB : |BROYD|= 0.161D-02 |PRATT|= 0.917D-03 ANGLE= 61.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8474098 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2452829 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073072 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45884332 ------- NiO.scf0 -------- --------- :ITE079: 79. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35932E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55116E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582626E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582626E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4664085E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4664085E-03 :DEN : DENSITY INTEGRAL = -1366.43994843 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45101 -2.45101 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54751 -2.45101 -1.09649 v5,v5c,v5x -3.54751 -2.45101 -1.09649 :VZERY:v0,v0c,v0x -0.82006 0.00000 -0.82006 v5,v5c,v5x -0.82006 0.00000 -0.82006 :VZERX:v0,v0c,v0x -0.82006 0.00000 -0.82006 v5,v5c,v5x -0.82006 0.00000 -0.82006 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3024 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 135 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)= -0.8134 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2886697 -4.2886697 -4.2886697 -0.9350925 0.2658454 :EIG00006: 0.2658454 0.2658454 0.2846332 0.2846332 0.3474487 :EIG00011: 0.3474487 0.3474487 0.6252209 1.8055295 1.9105064 :EIG00016: 1.9105064 1.9105064 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255690 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2370 6.2239 7.7575 0.0301 0.0000 0.0000 0.0000 2.1142 5.6433 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: 0.0329 -0.7272 6.0163 -4.2705 0.4006 -0.0921 0.0038 -0.8251 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2041 0.2982 0.2076 0.2948 7.3569 0.2151 0.0263 0.3073 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906241 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1275 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6700 -0.8405 0.0305 -0.1861 0.0020 -1.1516 0.0007 -1.5852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0642 0.3467 4.0970 0.3165 0.0310 0.2298 0.0077 0.2436 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.998383 :SUM : SUM OF EIGENVALUES = -23.885077120 :XSUM : SUM OF EIGENVALUES = -29.946153670 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.78394449 Phidc= 585.235923648 Eimp-TrlogGimp= -273.338837553 Tr(Sigma*G)/2-Phidc= -306.451979158 = 70.3308250726 sum_i Sigma_oo(i)*n(i)/2= 283.887392721 *n/2= 286.430935089 :EORB -22.5238070018 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491182740 Ry :2S 001: 2S -71.170662185 Ry :2PP001: 2P* -61.955082372 Ry :2P 001: 2P -60.669913728 Ry :3S 001: 3S -7.202703295 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655038380 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859662 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.739379 0.000000 19932.505871 19938.245250 :RTO002: 2 14.932527 0.000000 304.070887 319.003415 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8364685 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2542864 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9062410 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99700 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8474098 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2452829 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073072 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0119406 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013805 :DIS : CHARGE DISTANCE ( 0.0119406 for atom 1 spin 1) 0.0066606 :BIG check (qbig,qrms,qtot) 0.398D-02 0.601D-02 0.666D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.214174005044122E-007 2 :PLANE: INTERSTITIAL TOTAL 4.14317 DISTAN 0.349D-01 % :CHARG: CLM CHARGE TOTAL 2.90862 DISTAN 0.661D-01 % :REDuction and DMIX in Broyd: 1.0868 0.2000 :INFO : Dynamic rescale 0.319D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Bounds 0.690D-01 0.200D+00 0.182D+01 0.690D-01 :DIRM : MEMORY 8/8 RESCALE 3.187 RED 9.999 PRED 0.724 NEXT 0.055 :INFO : DMIXM and Projections 0.690D-01 0.549D-01 :DIRP : |BROYD|= 0.844D-04 |PRATT|= 0.177D-02 ANGLE= 50.2 DEGREES :DIRB : |BROYD|= 0.467D-03 |PRATT|= 0.613D-02 ANGLE= 83.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8473746 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2453221 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073033 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47782541 ------- NiO.scf0 -------- --------- :ITE080: 80. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35931E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55115E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582583E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582583E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4663700E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4663700E-03 :DEN : DENSITY INTEGRAL = -1366.43998985 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45096 -2.45096 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54745 -2.45096 -1.09649 v5,v5c,v5x -3.54745 -2.45096 -1.09649 :VZERY:v0,v0c,v0x -0.82006 0.00000 -0.82006 v5,v5c,v5x -0.82006 0.00000 -0.82006 :VZERX:v0,v0c,v0x -0.82006 0.00000 -0.82006 v5,v5c,v5x -0.82006 0.00000 -0.82006 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3024 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 129 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)= -0.8134 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2886602 -4.2886602 -4.2886602 -0.9351011 0.2658517 :EIG00006: 0.2658517 0.2658517 0.2846402 0.2846402 0.3474402 :EIG00011: 0.3474402 0.3474402 0.6252148 1.8055203 1.9105003 :EIG00016: 1.9105003 1.9105003 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255773 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2370 6.2239 7.7576 0.0301 0.0000 0.0000 0.0000 2.1142 5.6434 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: 0.0329 -0.7272 6.0163 -4.2705 0.4006 -0.0921 0.0038 -0.8251 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2040 0.2982 0.2076 0.2948 7.3570 0.2151 0.0263 0.3073 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906289 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1275 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6700 -0.8405 0.0305 -0.1861 0.0020 -1.1516 0.0007 -1.5852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0642 0.3467 4.0970 0.3165 0.0310 0.2298 0.0077 0.2436 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.998368 :SUM : SUM OF EIGENVALUES = -23.885031960 :XSUM : SUM OF EIGENVALUES = -29.946082970 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.78394449 Phidc= 585.235923648 Eimp-TrlogGimp= -273.338837553 Tr(Sigma*G)/2-Phidc= -306.451979158 = 70.3308250726 sum_i Sigma_oo(i)*n(i)/2= 283.887392721 *n/2= 286.430935089 :EORB -22.5238070018 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491190389 Ry :2S 001: 2S -71.170663207 Ry :2PP001: 2P* -61.955084424 Ry :2P 001: 2P -60.669915675 Ry :3S 001: 3S -7.202693507 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655036152 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859661 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.739333 0.000000 19932.506065 19938.245398 :RTO002: 2 14.932901 0.000000 304.070868 319.003769 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8364750 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2543693 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9062888 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99713 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8473746 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2453221 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073033 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0120535 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013450 :DIS : CHARGE DISTANCE ( 0.0120535 for atom 1 spin 1) 0.0066993 :BIG check (qbig,qrms,qtot) 0.402D-02 0.606D-02 0.670D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.340732682583380E-007 2 :PLANE: INTERSTITIAL TOTAL 4.14310 DISTAN 0.353D-01 % :CHARG: CLM CHARGE TOTAL 2.90862 DISTAN 0.666D-01 % :REDuction and DMIX in Broyd: 1.0867 0.2000 :INFO : Dynamic rescale 0.320D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Bounds 0.685D-01 0.200D+00 0.279D+01 0.685D-01 :DIRM : MEMORY 8/8 RESCALE 3.203 RED 1.007 PRED 0.055 NEXT 0.036 :INFO : DMIXM and Projections 0.685D-01 0.358D-01 :DIRP : |BROYD|= 0.144D-02 |PRATT|= 0.179D-02 ANGLE= 164.2 DEGREES :DIRB : |BROYD|= 0.410D-02 |PRATT|= 0.613D-02 ANGLE= 112.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8479019 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2448531 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072450 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47782687 ------- NiO.scf0 -------- --------- :ITE081: 81. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35943E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55131E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582979E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582979E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4664601E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4664601E-03 :DEN : DENSITY INTEGRAL = -1366.43808651 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45170 -2.45170 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54829 -2.45170 -1.09660 v5,v5c,v5x -3.54829 -2.45170 -1.09660 :VZERY:v0,v0c,v0x -0.82013 0.00000 -0.82013 v5,v5c,v5x -0.82013 0.00000 -0.82013 :VZERX:v0,v0c,v0x -0.82013 0.00000 -0.82013 v5,v5c,v5x -0.82013 0.00000 -0.82013 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3025 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2499 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 131 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)= -0.8133 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2887915 -4.2887915 -4.2887915 -0.9349973 0.2657670 :EIG00006: 0.2657670 0.2657670 0.2845466 0.2845466 0.3475404 :EIG00011: 0.3475404 0.3475404 0.6252993 1.8056488 1.9105802 :EIG00016: 1.9105802 1.9105802 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.256062 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2370 6.2239 7.7578 0.0301 0.0000 0.0000 0.0000 2.1144 5.6434 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: 0.0329 -0.7273 6.0163 -4.2706 0.4006 -0.0920 0.0038 -0.8250 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2041 0.2981 0.2076 0.2947 7.3572 0.2151 0.0263 0.3073 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906182 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1275 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6700 -0.8404 0.0305 -0.1862 0.0020 -1.1516 0.0007 -1.5850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0642 0.3467 4.0970 0.3165 0.0310 0.2298 0.0077 0.2436 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.998614 :SUM : SUM OF EIGENVALUES = -23.885720808 :XSUM : SUM OF EIGENVALUES = -29.947183114 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.78394449 Phidc= 585.235923648 Eimp-TrlogGimp= -273.338837553 Tr(Sigma*G)/2-Phidc= -306.451979158 = 70.3308250726 sum_i Sigma_oo(i)*n(i)/2= 283.887392721 *n/2= 286.430935089 :EORB -22.5238070018 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491245369 Ry :2S 001: 2S -71.170765960 Ry :2PP001: 2P* -61.955180387 Ry :2P 001: 2P -60.670012320 Ry :3S 001: 3S -7.202831568 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655037544 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859675 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.739691 0.000000 19932.505857 19938.245548 :RTO002: 2 14.932725 0.000000 304.071022 319.003747 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8363589 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2546584 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9061817 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99720 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8479019 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2448531 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072450 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0128182 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012729 :DIS : CHARGE DISTANCE ( 0.0128182 for atom 1 spin 1) 0.0070455 :BIG check (qbig,qrms,qtot) 0.427D-02 0.644D-02 0.705D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.062917138372216E-007 2 :PLANE: INTERSTITIAL TOTAL 4.14430 DISTAN 0.376D-01 % :CHARG: CLM CHARGE TOTAL 2.90861 DISTAN 0.704D-01 % :REDuction and DMIX in Broyd: 1.0860 0.2000 :INFO : Dynamic rescale 0.322D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Bounds 0.648D-01 0.200D+00 0.808D+01 0.648D-01 :DIRM : MEMORY 8/8 RESCALE 3.218 RED 1.058 PRED 0.036 NEXT 0.012 :INFO : DMIXM and Projections 0.648D-01 0.124D-01 :DIRP : |BROYD|= 0.109D-02 |PRATT|= 0.181D-02 ANGLE= 15.0 DEGREES :DIRB : |BROYD|= 0.192D-02 |PRATT|= 0.613D-02 ANGLE= 45.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8476674 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2450174 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073152 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47778526 ------- NiO.scf0 -------- --------- :ITE082: 82. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35938E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55124E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583015E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583015E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4670096E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4670096E-03 :DEN : DENSITY INTEGRAL = -1366.44030628 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45139 -2.45139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54792 -2.45139 -1.09653 v5,v5c,v5x -3.54792 -2.45139 -1.09653 :VZERY:v0,v0c,v0x -0.82010 0.00000 -0.82010 v5,v5c,v5x -0.82010 0.00000 -0.82010 :VZERX:v0,v0c,v0x -0.82010 0.00000 -0.82010 v5,v5c,v5x -0.82010 0.00000 -0.82010 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3024 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 135 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)= -0.8134 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2887094 -4.2887094 -4.2887094 -0.9350470 0.2658222 :EIG00006: 0.2658222 0.2658222 0.2846065 0.2846065 0.3474890 :EIG00011: 0.3474890 0.3474890 0.6252593 1.8055973 1.9105548 :EIG00016: 1.9105548 1.9105548 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255752 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2370 6.2239 7.7575 0.0301 0.0000 0.0000 0.0000 2.1142 5.6433 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: 0.0329 -0.7273 6.0163 -4.2705 0.4006 -0.0921 0.0038 -0.8250 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2041 0.2981 0.2076 0.2948 7.3569 0.2151 0.0263 0.3073 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906265 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1275 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6700 -0.8405 0.0305 -0.1862 0.0020 -1.1516 0.0007 -1.5849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0642 0.3467 4.0970 0.3165 0.0310 0.2298 0.0077 0.2437 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.998449 :SUM : SUM OF EIGENVALUES = -23.885175992 :XSUM : SUM OF EIGENVALUES = -29.946283626 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.78394449 Phidc= 585.235923648 Eimp-TrlogGimp= -273.338837553 Tr(Sigma*G)/2-Phidc= -306.451979158 = 70.3308250726 sum_i Sigma_oo(i)*n(i)/2= 283.887392721 *n/2= 286.430935089 :EORB -22.5238070018 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491076767 Ry :2S 001: 2S -71.170603626 Ry :2PP001: 2P* -61.955016049 Ry :2P 001: 2P -60.669848200 Ry :3S 001: 3S -7.202744416 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655125674 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859665 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.739491 0.000000 19932.504016 19938.243507 :RTO002: 2 14.932975 0.000000 304.071125 319.004100 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8364047 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2543491 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9062646 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99702 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8476674 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2450174 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073152 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0119784 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011670 :DIS : CHARGE DISTANCE ( 0.0119784 for atom 1 spin 1) 0.0065727 :BIG check (qbig,qrms,qtot) 0.399D-02 0.602D-02 0.657D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.383535004446399E-007 2 :PLANE: INTERSTITIAL TOTAL 4.14362 DISTAN 0.354D-01 % :CHARG: CLM CHARGE TOTAL 2.90861 DISTAN 0.667D-01 % :REDuction and DMIX in Broyd: 1.0869 0.2000 :INFO : Dynamic rescale 0.323D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Bounds 0.684D-01 0.200D+00 0.768D+01 0.684D-01 :DIRM : MEMORY 8/8 RESCALE 3.233 RED 0.947 PRED 0.012 NEXT 0.013 :INFO : DMIXM and Projections 0.684D-01 0.130D-01 :DIRP : |BROYD|= 0.295D-04 |PRATT|= 0.181D-02 ANGLE= 173.6 DEGREES :DIRB : |BROYD|= 0.515D-04 |PRATT|= 0.614D-02 ANGLE= 134.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8476758 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2450108 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073134 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47781514 ------- NiO.scf0 -------- --------- :ITE083: 83. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35938E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55125E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583018E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583018E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4670014E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4670014E-03 :DEN : DENSITY INTEGRAL = -1366.44025301 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45140 -2.45140 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54793 -2.45140 -1.09653 v5,v5c,v5x -3.54793 -2.45140 -1.09653 :VZERY:v0,v0c,v0x -0.82010 0.00000 -0.82010 v5,v5c,v5x -0.82010 0.00000 -0.82010 :VZERX:v0,v0c,v0x -0.82010 0.00000 -0.82010 v5,v5c,v5x -0.82010 0.00000 -0.82010 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3024 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 133 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)= -0.8134 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2887118 -4.2887118 -4.2887118 -0.9350454 0.2658206 :EIG00006: 0.2658206 0.2658206 0.2846048 0.2846048 0.3474906 :EIG00011: 0.3474906 0.3474906 0.6252607 1.8055993 1.9105559 :EIG00016: 1.9105559 1.9105559 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255837 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2370 6.2239 7.7576 0.0301 0.0000 0.0000 0.0000 2.1142 5.6434 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: 0.0329 -0.7273 6.0163 -4.2705 0.4006 -0.0921 0.0038 -0.8250 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2041 0.2981 0.2076 0.2948 7.3570 0.2151 0.0263 0.3073 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906258 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1275 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6700 -0.8405 0.0305 -0.1862 0.0020 -1.1516 0.0007 -1.5849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0642 0.3467 4.0970 0.3165 0.0310 0.2298 0.0077 0.2437 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.998456 :SUM : SUM OF EIGENVALUES = -23.885189138 :XSUM : SUM OF EIGENVALUES = -29.946306083 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.78394449 Phidc= 585.235923648 Eimp-TrlogGimp= -273.338837553 Tr(Sigma*G)/2-Phidc= -306.451979158 = 70.3308250726 sum_i Sigma_oo(i)*n(i)/2= 283.887392721 *n/2= 286.430935089 :EORB -22.5238070018 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491080142 Ry :2S 001: 2S -71.170607229 Ry :2PP001: 2P* -61.955019639 Ry :2P 001: 2P -60.669851791 Ry :3S 001: 3S -7.202746982 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655124300 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859665 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.739498 0.000000 19932.504047 19938.243545 :RTO002: 2 14.932905 0.000000 304.071124 319.004029 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8364030 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2544338 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9062577 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99709 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8476758 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2450108 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073134 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0120994 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011733 :DIS : CHARGE DISTANCE ( 0.0120994 for atom 1 spin 1) 0.0066363 :BIG check (qbig,qrms,qtot) 0.403D-02 0.608D-02 0.664D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.483209624523311E-007 2 :PLANE: INTERSTITIAL TOTAL 4.14364 DISTAN 0.357D-01 % :CHARG: CLM CHARGE TOTAL 2.90861 DISTAN 0.673D-01 % :REDuction and DMIX in Broyd: 1.0868 0.2000 :INFO : Dynamic rescale 0.325D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Bounds 0.678D-01 0.200D+00 0.779D+01 0.678D-01 :DIRM : MEMORY 8/8 RESCALE 3.248 RED 1.009 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.678D-01 0.128D-01 :DIRP : |BROYD|= 0.416D-03 |PRATT|= 0.182D-02 ANGLE= 174.3 DEGREES :DIRB : |BROYD|= 0.859D-03 |PRATT|= 0.614D-02 ANGLE= 127.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8478063 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2449010 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072926 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47781290 ------- NiO.scf0 -------- --------- :ITE084: 84. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35941E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55129E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583082E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583082E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4669325E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4669325E-03 :DEN : DENSITY INTEGRAL = -1366.43956948 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45158 -2.45158 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54814 -2.45158 -1.09656 v5,v5c,v5x -3.54814 -2.45158 -1.09656 :VZERY:v0,v0c,v0x -0.82012 0.00000 -0.82012 v5,v5c,v5x -0.82012 0.00000 -0.82012 :VZERX:v0,v0c,v0x -0.82012 0.00000 -0.82012 v5,v5c,v5x -0.82012 0.00000 -0.82012 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3025 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.2499 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 134 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)= -0.8134 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 176 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2887484 -4.2887484 -4.2887484 -0.9350189 0.2657966 :EIG00006: 0.2657966 0.2657966 0.2845784 0.2845784 0.3475168 :EIG00011: 0.3475168 0.3475168 0.6252821 1.8056302 1.9105741 :EIG00016: 1.9105741 1.9105741 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255833 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2370 6.2239 7.7576 0.0301 0.0000 0.0000 0.0000 2.1143 5.6433 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: 0.0329 -0.7272 6.0163 -4.2706 0.4006 -0.0921 0.0038 -0.8250 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2041 0.2981 0.2076 0.2948 7.3570 0.2151 0.0263 0.3073 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906239 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1275 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6700 -0.8404 0.0305 -0.1861 0.0020 -1.1517 0.0007 -1.5852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0642 0.3467 4.0970 0.3165 0.0310 0.2298 0.0077 0.2436 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.998524 :SUM : SUM OF EIGENVALUES = -23.885401941 :XSUM : SUM OF EIGENVALUES = -29.946649636 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.78394449 Phidc= 585.235923648 Eimp-TrlogGimp= -273.338837553 Tr(Sigma*G)/2-Phidc= -306.451979158 = 70.3308250726 sum_i Sigma_oo(i)*n(i)/2= 283.887392721 *n/2= 286.430935089 :EORB -22.5238070018 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491115111 Ry :2S 001: 2S -71.170650633 Ry :2PP001: 2P* -61.955062029 Ry :2P 001: 2P -60.669894280 Ry :3S 001: 3S -7.202785579 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655110117 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859669 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.739595 0.000000 19932.504277 19938.243872 :RTO002: 2 14.932998 0.000000 304.071135 319.004133 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8363752 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2544299 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9062385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99704 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8478063 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2449010 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072926 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0122356 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011651 :DIS : CHARGE DISTANCE ( 0.0122356 for atom 1 spin 1) 0.0067003 :BIG check (qbig,qrms,qtot) 0.408D-02 0.615D-02 0.670D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.609585046769887E-007 2 :PLANE: INTERSTITIAL TOTAL 4.14396 DISTAN 0.361D-01 % :CHARG: CLM CHARGE TOTAL 2.90861 DISTAN 0.679D-01 % :REDuction and DMIX in Broyd: 1.0867 0.2000 :INFO : Dynamic rescale 0.326D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Bounds 0.671D-01 0.200D+00 0.769D+01 0.671D-01 :DIRM : MEMORY 8/8 RESCALE 3.263 RED 1.009 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.671D-01 0.130D-01 :DIRP : |BROYD|= 0.144D-03 |PRATT|= 0.183D-02 ANGLE= 172.0 DEGREES :DIRB : |BROYD|= 0.338D-03 |PRATT|= 0.614D-02 ANGLE= 125.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8478526 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2448593 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072881 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47780248 ------- NiO.scf0 -------- --------- :ITE085: 85. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35942E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55130E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583096E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583096E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4669003E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4669003E-03 :DEN : DENSITY INTEGRAL = -1366.43931698 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45164 -2.45164 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54822 -2.45164 -1.09657 v5,v5c,v5x -3.54822 -2.45164 -1.09657 :VZERY:v0,v0c,v0x -0.82013 0.00000 -0.82013 v5,v5c,v5x -0.82013 0.00000 -0.82013 :VZERX:v0,v0c,v0x -0.82013 0.00000 -0.82013 v5,v5c,v5x -0.82013 0.00000 -0.82013 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3025 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2499 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 130 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)= -0.8133 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2887634 -4.2887634 -4.2887634 -0.9350083 0.2657864 :EIG00006: 0.2657864 0.2657864 0.2845673 0.2845673 0.3475276 :EIG00011: 0.3475276 0.3475276 0.6252900 1.8056412 1.9105805 :EIG00016: 1.9105805 1.9105805 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255946 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2370 6.2239 7.7577 0.0301 0.0000 0.0000 0.0000 2.1144 5.6434 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: 0.0329 -0.7272 6.0163 -4.2706 0.4006 -0.0920 0.0038 -0.8250 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2041 0.2981 0.2076 0.2948 7.3571 0.2151 0.0263 0.3073 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906220 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1275 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6700 -0.8404 0.0305 -0.1861 0.0020 -1.1516 0.0007 -1.5851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0642 0.3467 4.0970 0.3165 0.0310 0.2298 0.0077 0.2436 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.998555 :SUM : SUM OF EIGENVALUES = -23.885490852 :XSUM : SUM OF EIGENVALUES = -29.946796573 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.78394449 Phidc= 585.235923648 Eimp-TrlogGimp= -273.338837553 Tr(Sigma*G)/2-Phidc= -306.451979158 = 70.3308250726 sum_i Sigma_oo(i)*n(i)/2= 283.887392721 *n/2= 286.430935089 :EORB -22.5238070018 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491125245 Ry :2S 001: 2S -71.170666499 Ry :2PP001: 2P* -61.955077184 Ry :2P 001: 2P -60.669909505 Ry :3S 001: 3S -7.202801344 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655101093 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859671 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.739650 0.000000 19932.504307 19938.243957 :RTO002: 2 14.932928 0.000000 304.071132 319.004060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8363668 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2545425 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9062200 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99713 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8478526 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2448593 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072881 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0124224 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011794 :DIS : CHARGE DISTANCE ( 0.0124224 for atom 1 spin 1) 0.0068009 :BIG check (qbig,qrms,qtot) 0.414D-02 0.624D-02 0.680D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.774857808630011E-007 2 :PLANE: INTERSTITIAL TOTAL 4.14408 DISTAN 0.367D-01 % :CHARG: CLM CHARGE TOTAL 2.90861 DISTAN 0.689D-01 % :REDuction and DMIX in Broyd: 1.0865 0.2000 :INFO : Dynamic rescale 0.328D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Bounds 0.662D-01 0.200D+00 0.822D+01 0.662D-01 :DIRM : MEMORY 8/8 RESCALE 3.278 RED 1.014 PRED 0.013 NEXT 0.012 :INFO : DMIXM and Projections 0.662D-01 0.122D-01 :DIRP : |BROYD|= 0.345D-03 |PRATT|= 0.184D-02 ANGLE= 6.5 DEGREES :DIRB : |BROYD|= 0.765D-03 |PRATT|= 0.614D-02 ANGLE= 51.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8477459 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2449548 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072993 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47779558 ------- NiO.scf0 -------- --------- :ITE086: 86. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35939E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55127E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583078E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583078E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4670166E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4670166E-03 :DEN : DENSITY INTEGRAL = -1366.43999109 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45150 -2.45150 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54804 -2.45150 -1.09655 v5,v5c,v5x -3.54804 -2.45150 -1.09655 :VZERY:v0,v0c,v0x -0.82011 0.00000 -0.82011 v5,v5c,v5x -0.82011 0.00000 -0.82011 :VZERX:v0,v0c,v0x -0.82011 0.00000 -0.82011 v5,v5c,v5x -0.82011 0.00000 -0.82011 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3025 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 160 LOCAL ORBITAL :E2_0001: E( 2)= 0.2499 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 133 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)= -0.8134 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 177 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2887261 -4.2887261 -4.2887261 -0.9350329 0.2658121 :EIG00006: 0.2658121 0.2658121 0.2845952 0.2845952 0.3475025 :EIG00011: 0.3475025 0.3475025 0.6252719 1.8056162 1.9105665 :EIG00016: 1.9105665 1.9105665 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255874 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2370 6.2239 7.7577 0.0301 0.0000 0.0000 0.0000 2.1143 5.6434 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: 0.0329 -0.7273 6.0163 -4.2706 0.4006 -0.0921 0.0038 -0.8250 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2041 0.2981 0.2076 0.2948 7.3570 0.2151 0.0263 0.3073 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906242 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1275 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6700 -0.8405 0.0305 -0.1862 0.0020 -1.1516 0.0007 -1.5849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0642 0.3467 4.0970 0.3165 0.0310 0.2298 0.0077 0.2437 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.998481 :SUM : SUM OF EIGENVALUES = -23.885250365 :XSUM : SUM OF EIGENVALUES = -29.946398826 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.78394449 Phidc= 585.235923648 Eimp-TrlogGimp= -273.338837553 Tr(Sigma*G)/2-Phidc= -306.451979158 = 70.3308250726 sum_i Sigma_oo(i)*n(i)/2= 283.887392721 *n/2= 286.430935089 :EORB -22.5238070018 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491096259 Ry :2S 001: 2S -71.170623921 Ry :2PP001: 2P* -61.955036232 Ry :2P 001: 2P -60.669868394 Ry :3S 001: 3S -7.202762119 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655125533 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859667 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.739521 0.000000 19932.504180 19938.243702 :RTO002: 2 14.932819 0.000000 304.071148 319.003967 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8363869 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2544707 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9062420 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99710 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8477459 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2449548 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072993 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0122296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011666 :DIS : CHARGE DISTANCE ( 0.0122296 for atom 1 spin 1) 0.0066981 :BIG check (qbig,qrms,qtot) 0.408D-02 0.614D-02 0.670D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.585053868086011E-007 2 :PLANE: INTERSTITIAL TOTAL 4.14381 DISTAN 0.361D-01 % :CHARG: CLM CHARGE TOTAL 2.90861 DISTAN 0.679D-01 % :REDuction and DMIX in Broyd: 1.0867 0.2000 :INFO : Dynamic rescale 0.329D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Bounds 0.672D-01 0.200D+00 0.885D+01 0.672D-01 :DIRM : MEMORY 8/8 RESCALE 3.293 RED 0.986 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.672D-01 0.113D-01 :DIRP : |BROYD|= 0.319D-03 |PRATT|= 0.184D-02 ANGLE= 5.5 DEGREES :DIRB : |BROYD|= 0.678D-03 |PRATT|= 0.615D-02 ANGLE= 49.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8476499 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2450380 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073121 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47781016 ------- NiO.scf0 -------- --------- :ITE087: 87. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35937E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55124E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583077E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583077E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4671690E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4671690E-03 :DEN : DENSITY INTEGRAL = -1366.44070211 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45136 -2.45136 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54789 -2.45136 -1.09653 v5,v5c,v5x -3.54789 -2.45136 -1.09653 :VZERY:v0,v0c,v0x -0.82010 0.00000 -0.82010 v5,v5c,v5x -0.82010 0.00000 -0.82010 :VZERX:v0,v0c,v0x -0.82010 0.00000 -0.82010 v5,v5c,v5x -0.82010 0.00000 -0.82010 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3024 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 136 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)= -0.8134 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2886906 -4.2886906 -4.2886906 -0.9350525 0.2658368 :EIG00006: 0.2658368 0.2658368 0.2846220 0.2846220 0.3474829 :EIG00011: 0.3474829 0.3474829 0.6252571 1.8055943 1.9105551 :EIG00016: 1.9105551 1.9105551 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255866 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2370 6.2239 7.7577 0.0301 0.0000 0.0000 0.0000 2.1142 5.6434 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: 0.0329 -0.7273 6.0163 -4.2705 0.4006 -0.0921 0.0038 -0.8250 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2041 0.2981 0.2076 0.2948 7.3571 0.2151 0.0263 0.3073 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906271 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1275 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6700 -0.8405 0.0305 -0.1861 0.0020 -1.1516 0.0007 -1.5850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0642 0.3467 4.0971 0.3165 0.0310 0.2298 0.0077 0.2437 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.998408 :SUM : SUM OF EIGENVALUES = -23.884991009 :XSUM : SUM OF EIGENVALUES = -29.945965521 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.78394449 Phidc= 585.235923648 Eimp-TrlogGimp= -273.338837553 Tr(Sigma*G)/2-Phidc= -306.451979158 = 70.3308250726 sum_i Sigma_oo(i)*n(i)/2= 283.887392721 *n/2= 286.430935089 :EORB -22.5238070018 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491065649 Ry :2S 001: 2S -71.170581210 Ry :2PP001: 2P* -61.954994947 Ry :2P 001: 2P -60.669826970 Ry :3S 001: 3S -7.202724745 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655142293 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859664 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.739428 0.000000 19932.504016 19938.243444 :RTO002: 2 14.932862 0.000000 304.071162 319.004024 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8364086 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2544626 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9062711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99714 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8476499 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2450380 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073121 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0120802 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011509 :DIS : CHARGE DISTANCE ( 0.0120802 for atom 1 spin 1) 0.0066156 :BIG check (qbig,qrms,qtot) 0.403D-02 0.607D-02 0.662D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.495334624796335E-007 2 :PLANE: INTERSTITIAL TOTAL 4.14357 DISTAN 0.358D-01 % :CHARG: CLM CHARGE TOTAL 2.90861 DISTAN 0.673D-01 % :REDuction and DMIX in Broyd: 1.0869 0.2000 :INFO : Dynamic rescale 0.324D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Bounds 0.678D-01 0.200D+00 0.562D+00 0.678D-01 :DIRM : MEMORY 8/8 RESCALE 3.236 RED 0.991 PRED 0.011 NEXT 0.178 :INFO : DMIXM and Projections 0.678D-01 0.178D+00 :DIRP : |BROYD|= 0.476D-01 |PRATT|= 0.181D-02 ANGLE= 173.3 DEGREES :DIRB : |BROYD|= 0.105D+00 |PRATT|= 0.614D-02 ANGLE= 127.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8628059 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2318828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9053114 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47782569 ------- NiO.scf0 -------- --------- :ITE088: 88. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.36259E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55584E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1587609E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1587609E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4534559E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4534559E-03 :DEN : DENSITY INTEGRAL = -1366.34882564 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.47230 -2.47230 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.57226 -2.47230 -1.09996 v5,v5c,v5x -3.57226 -2.47230 -1.09996 :VZERY:v0,v0c,v0x -0.82229 0.00000 -0.82229 v5,v5c,v5x -0.82229 0.00000 -0.82229 :VZERX:v0,v0c,v0x -0.82229 0.00000 -0.82229 v5,v5c,v5x -0.82229 0.00000 -0.82229 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3073 E(BOTTOM)= -4.367 E(TOP)= -4.248 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2462 E(BOTTOM)= -0.051 E(TOP)= 0.544 0 1 131 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)= -0.8100 E(BOTTOM)= -1.611 E(TOP)= -0.009 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2936012 -4.2936012 -4.2936012 -0.9318697 0.2624965 :EIG00006: 0.2624965 0.2624965 0.2809850 0.2809850 0.3506630 :EIG00011: 0.3506630 0.3506630 0.6277127 1.8091500 1.9125659 :EIG00016: 1.9125659 1.9125659 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.272283 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2375 6.2243 7.7732 0.0300 0.0000 0.0000 0.0000 2.1259 5.6473 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: 0.0325 -0.7349 6.0163 -4.2755 0.4057 -0.0895 0.0038 -0.8221 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2050 0.2957 0.2080 0.2933 7.3675 0.2146 0.0262 0.3050 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.902800 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7340 4.1246 0.0327 0.0084 0.0000 0.0000 0.0000 0.0135 0.0191 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: 1.6697 -0.8373 0.0284 -0.1950 0.0020 -1.1539 0.0007 -1.5660 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3447 4.0962 0.3142 0.0307 0.2307 0.0077 0.2432 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.008285 :SUM : SUM OF EIGENVALUES = -23.916740081 :XSUM : SUM OF EIGENVALUES = -29.998439248 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.78394449 Phidc= 585.235923648 Eimp-TrlogGimp= -273.338837553 Tr(Sigma*G)/2-Phidc= -306.451979158 = 70.3308250726 sum_i Sigma_oo(i)*n(i)/2= 283.887392721 *n/2= 286.430935089 :EORB -22.5238070018 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.495159108 Ry :2S 001: 2S -71.176232779 Ry :2PP001: 2P* -61.960458493 Ry :2P 001: 2P -60.675308925 Ry :3S 001: 3S -7.207896630 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.652885111 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99860154 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.753779 0.000000 19932.525173 19938.278952 :RTO002: 2 14.933310 0.000000 304.070716 319.004026 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8332375 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2708842 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9028004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00692 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8628059 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2318828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9053114 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0517289 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0026528 :DIS : CHARGE DISTANCE ( 0.0517289 for atom 1 spin 1) 0.0271908 :BIG check (qbig,qrms,qtot) 0.172D-01 0.259D-01 0.272D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.692571454054166E-006 2 :PLANE: INTERSTITIAL TOTAL 4.18086 DISTAN 0.141D+00 % :CHARG: CLM CHARGE TOTAL 2.90839 DISTAN 0.266D+00 % :REDuction and DMIX in Broyd: 1.0471 0.2000 :INFO : Dynamic rescale 0.323D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Bounds 0.339D-01 0.200D+00 0.967D+00 0.339D-01 :DIRM : MEMORY 8/8 RESCALE 3.233 RED 3.960 PRED 0.178 NEXT 0.103 :INFO : DMIXM and Projections 0.339D-01 0.103D+00 :DIRP : |BROYD|= 0.616D-01 |PRATT|= 0.361D-02 ANGLE= 3.3 DEGREES :DIRB : |BROYD|= 0.135D+00 |PRATT|= 0.122D-01 ANGLE= 48.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8432723 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2488309 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9078968 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47587266 ------- NiO.scf0 -------- --------- :ITE089: 89. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35845E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54990E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581940E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581940E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4712153E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4712153E-03 :DEN : DENSITY INTEGRAL = -1366.46806222 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44533 -2.44533 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54084 -2.44533 -1.09551 v5,v5c,v5x -3.54084 -2.44533 -1.09551 :VZERY:v0,v0c,v0x -0.81946 0.00000 -0.81946 v5,v5c,v5x -0.81946 0.00000 -0.81946 :VZERX:v0,v0c,v0x -0.81946 0.00000 -0.81946 v5,v5c,v5x -0.81946 0.00000 -0.81946 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3010 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2511 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 127 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)= -0.8144 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2872527 -4.2872527 -4.2872527 -0.9359921 0.2668154 :EIG00006: 0.2668154 0.2668154 0.2856845 0.2856845 0.3465383 :EIG00011: 0.3465383 0.3465383 0.6245382 1.8045704 1.9099807 :EIG00016: 1.9099807 1.9099807 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.244894 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7470 0.0301 0.0000 0.0000 0.0000 2.1224 5.6246 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: 0.0853 -0.2992 6.0220 -4.2651 0.0376 -0.7170 0.0045 -0.7014 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1515 0.0995 0.2018 0.1109 7.7093 0.3416 0.0256 0.1486 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907600 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1286 0.0330 0.0084 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6732 -0.8400 0.2659 -0.0457 0.0010 -2.2628 0.0004 -2.9146 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2566 3.8626 0.1259 0.0320 0.3238 0.0081 0.3247 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.988911 :SUM : SUM OF EIGENVALUES = -23.877496769 :XSUM : SUM OF EIGENVALUES = -29.968585942 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.724359903 Phidc= 584.713839873 Eimp-TrlogGimp= -272.344759382 Tr(Sigma*G)/2-Phidc= -305.98947997 = 70.3236144475 sum_i Sigma_oo(i)*n(i)/2= 283.829574014 *n/2= 286.146072633 :EORB -22.4898139355 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489775133 Ry :2S 001: 2S -71.168868266 Ry :2PP001: 2P* -61.953331906 Ry :2P 001: 2P -60.668159064 Ry :3S 001: 3S -7.201209949 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655889356 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859519 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.735374 0.000000 19932.496501 19938.231876 :RTO002: 2 14.934847 0.000000 304.071393 319.006241 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8365275 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2434892 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9076001 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98762 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8432723 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2488309 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9078968 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0074238 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006933 :DIS : CHARGE DISTANCE ( 0.0074238 for atom 1 spin 1) 0.0040585 :BIG check (qbig,qrms,qtot) 0.247D-02 0.373D-02 0.406D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.958585491781732E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13268 DISTAN 0.214D-01 % :CHARG: CLM CHARGE TOTAL 2.90869 DISTAN 0.380D-01 % :REDuction and DMIX in Broyd: 1.0919 0.2000 :INFO : Dynamic rescale 0.322D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Bounds 0.678D-01 0.200D+00 0.970D+00 0.678D-01 :DIRM : MEMORY 8/8 RESCALE 3.222 RED 0.143 PRED 0.103 NEXT 0.103 :INFO : DMIXM and Projections 0.678D-01 0.103D+00 :DIRP : |BROYD|= 0.775D-02 |PRATT|= 0.108D-02 ANGLE= 4.3 DEGREES :DIRB : |BROYD|= 0.170D-01 |PRATT|= 0.348D-02 ANGLE= 48.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8457550 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2467100 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9075350 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44615840 ------- NiO.scf0 -------- --------- :ITE090: 90. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35898E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55065E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582604E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582604E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4689843E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4689843E-03 :DEN : DENSITY INTEGRAL = -1366.45320790 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44876 -2.44876 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54484 -2.44876 -1.09607 v5,v5c,v5x -3.54484 -2.44876 -1.09607 :VZERY:v0,v0c,v0x -0.81982 0.00000 -0.81982 v5,v5c,v5x -0.81982 0.00000 -0.81982 :VZERX:v0,v0c,v0x -0.81982 0.00000 -0.81982 v5,v5c,v5x -0.81982 0.00000 -0.81982 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3018 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2505 E(BOTTOM)= -0.048 E(TOP)= 0.549 0 1 131 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)= -0.8139 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 186 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2880384 -4.2880384 -4.2880384 -0.9354896 0.2662845 :EIG00006: 0.2662845 0.2662845 0.2851052 0.2851052 0.3470360 :EIG00011: 0.3470360 0.3470360 0.6249337 1.8051523 1.9103087 :EIG00016: 1.9103087 1.9103087 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.247262 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7492 0.0301 0.0000 0.0000 0.0000 2.1242 5.6250 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: 0.0854 -0.2987 6.0220 -4.2658 0.0377 -0.7167 0.0045 -0.7010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1515 0.0996 0.2018 0.1111 7.7115 0.3412 0.0256 0.1486 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907082 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1281 0.0330 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6731 -0.8395 0.2659 -0.0454 0.0010 -2.2617 0.0004 -2.9141 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2566 3.8623 0.1261 0.0320 0.3234 0.0081 0.3243 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.990487 :SUM : SUM OF EIGENVALUES = -23.882596670 :XSUM : SUM OF EIGENVALUES = -29.977011191 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.724359903 Phidc= 584.713839873 Eimp-TrlogGimp= -272.344759382 Tr(Sigma*G)/2-Phidc= -305.98947997 = 70.3236144475 sum_i Sigma_oo(i)*n(i)/2= 283.829574014 *n/2= 286.146072633 :EORB -22.4898139355 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490427842 Ry :2S 001: 2S -71.169776379 Ry :2PP001: 2P* -61.954209280 Ry :2P 001: 2P -60.669039446 Ry :3S 001: 3S -7.202038095 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655569860 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859599 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737464 0.000000 19932.499931 19938.237395 :RTO002: 2 14.934918 0.000000 304.071333 319.006251 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8359823 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2458578 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9070822 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98892 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8457550 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2467100 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9075350 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013851 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005447 :DIS : CHARGE DISTANCE ( 0.0013851 for atom 1 spin 1) 0.0009649 :BIG check (qbig,qrms,qtot) 0.462D-03 0.744D-03 0.965D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.130061807446433E-008 2 :PLANE: INTERSTITIAL TOTAL 4.13878 DISTAN 0.514D-02 % :CHARG: CLM CHARGE TOTAL 2.90865 DISTAN 0.828D-02 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.319D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Bounds 0.136D+00 0.200D+00 0.292D+00 0.136D+00 :DIRM : MEMORY 8/8 RESCALE 3.194 RED 0.220 PRED 0.103 NEXT 0.342 :INFO : DMIXM and Projections 0.136D+00 0.342D+00 :DIRP : |BROYD|= 0.116D-02 |PRATT|= 0.514D-03 ANGLE= 6.2 DEGREES :DIRB : |BROYD|= 0.235D-02 |PRATT|= 0.153D-02 ANGLE= 41.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.136 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8461300 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2464722 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073977 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44581920 ------- NiO.scf0 -------- --------- :ITE091: 91. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35907E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55075E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582558E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582558E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4686640E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4686640E-03 :DEN : DENSITY INTEGRAL = -1366.45143414 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44928 -2.44928 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54545 -2.44928 -1.09617 v5,v5c,v5x -3.54545 -2.44928 -1.09617 :VZERY:v0,v0c,v0x -0.81988 0.00000 -0.81988 v5,v5c,v5x -0.81988 0.00000 -0.81988 :VZERX:v0,v0c,v0x -0.81988 0.00000 -0.81988 v5,v5c,v5x -0.81988 0.00000 -0.81988 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3019 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2504 E(BOTTOM)= -0.048 E(TOP)= 0.549 0 1 136 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)= -0.8138 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 188 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2881138 -4.2881138 -4.2881138 -0.9354552 0.2662399 :EIG00006: 0.2662399 0.2662399 0.2850545 0.2850545 0.3470601 :EIG00011: 0.3470601 0.3470601 0.6249799 1.8052417 1.9103600 :EIG00016: 1.9103600 1.9103600 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.247550 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7495 0.0301 0.0000 0.0000 0.0000 2.1244 5.6251 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: 0.0854 -0.2987 6.0220 -4.2659 0.0377 -0.7167 0.0045 -0.7010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1515 0.0996 0.2018 0.1111 7.7118 0.3412 0.0256 0.1486 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907143 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1282 0.0330 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6731 -0.8394 0.2659 -0.0453 0.0010 -2.2617 0.0004 -2.9141 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2566 3.8623 0.1261 0.0320 0.3234 0.0081 0.3243 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.990647 :SUM : SUM OF EIGENVALUES = -23.883151281 :XSUM : SUM OF EIGENVALUES = -29.977915971 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.724359903 Phidc= 584.713839873 Eimp-TrlogGimp= -272.344759382 Tr(Sigma*G)/2-Phidc= -305.98947997 = 70.3236144475 sum_i Sigma_oo(i)*n(i)/2= 283.829574014 *n/2= 286.146072633 :EORB -22.4898139355 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490490031 Ry :2S 001: 2S -71.169877037 Ry :2PP001: 2P* -61.954305583 Ry :2P 001: 2P -60.669136172 Ry :3S 001: 3S -7.202119109 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655627645 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859609 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737217 0.000000 19932.500443 19938.237660 :RTO002: 2 14.935085 0.000000 304.071339 319.006424 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8358481 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2461462 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071431 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98914 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8461300 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2464722 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073977 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005741 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002758 :DIS : CHARGE DISTANCE ( 0.0005741 for atom 1 spin 1) 0.0004250 :BIG check (qbig,qrms,qtot) 0.191D-03 0.318D-03 0.425D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.239257048003427E-009 2 :PLANE: INTERSTITIAL TOTAL 4.13969 DISTAN 0.275D-02 % :CHARG: CLM CHARGE TOTAL 2.90864 DISTAN 0.466D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.318D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Bounds 0.242D+00 0.200D+00 0.571D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.175 RED 0.560 PRED 0.342 NEXT 0.175 :INFO : DMIXM and Projections 0.200D+00 0.175D+00 :DIRP : |BROYD|= 0.184D-03 |PRATT|= 0.403D-03 ANGLE= 104.3 DEGREES :DIRB : |BROYD|= 0.136D-02 |PRATT|= 0.127D-02 ANGLE= 73.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8460727 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2466159 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073113 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44578285 ------- NiO.scf0 -------- --------- :ITE092: 92. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35907E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55072E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582340E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582340E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4686988E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4686988E-03 :DEN : DENSITY INTEGRAL = -1366.45252841 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44922 -2.44922 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54539 -2.44922 -1.09618 v5,v5c,v5x -3.54539 -2.44922 -1.09618 :VZERY:v0,v0c,v0x -0.81987 0.00000 -0.81987 v5,v5c,v5x -0.81987 0.00000 -0.81987 :VZERX:v0,v0c,v0x -0.81987 0.00000 -0.81987 v5,v5c,v5x -0.81987 0.00000 -0.81987 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3018 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2505 E(BOTTOM)= -0.048 E(TOP)= 0.549 0 1 134 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)= -0.8139 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 185 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2880445 -4.2880445 -4.2880445 -0.9355023 0.2662950 :EIG00006: 0.2662950 0.2662950 0.2851121 0.2851121 0.3470040 :EIG00011: 0.3470040 0.3470040 0.6249632 1.8052345 1.9103586 :EIG00016: 1.9103586 1.9103586 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254763 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7567 0.0301 0.0000 0.0000 0.0000 2.1206 5.6361 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: 0.0824 -0.3085 6.0211 -4.2665 0.0740 -0.3791 0.0045 -0.6957 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1545 0.1118 0.2027 0.1372 7.6828 0.3088 0.0255 0.1695 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907347 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1284 0.0330 0.0084 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6730 -0.8396 0.2557 -0.0460 0.0009 -2.4302 0.0005 -2.3019 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.2620 3.8727 0.1775 0.0320 0.3332 0.0080 0.2901 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.998456 :SUM : SUM OF EIGENVALUES = -23.880040246 :XSUM : SUM OF EIGENVALUES = -29.968972723 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.743748925 Phidc= 585.00046039 Eimp-TrlogGimp= -272.738848753 Tr(Sigma*G)/2-Phidc= -306.256711465 = 70.3260596085 sum_i Sigma_oo(i)*n(i)/2= 283.84847246 *n/2= 286.296292612 :EORB -22.5094550899 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490430920 Ry :2S 001: 2S -71.169814652 Ry :2PP001: 2P* -61.954243946 Ry :2P 001: 2P -60.669074457 Ry :3S 001: 3S -7.202047953 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655714765 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859605 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737055 0.000000 19932.500366 19938.237421 :RTO002: 2 14.935117 0.000000 304.071304 319.006421 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8362792 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2533591 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073470 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99699 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8460727 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2466159 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073113 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0089437 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002059 :DIS : CHARGE DISTANCE ( 0.0089437 for atom 1 spin 1) 0.0045748 :BIG check (qbig,qrms,qtot) 0.298D-02 0.447D-02 0.457D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.074883142081933E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13961 DISTAN 0.268D-01 % :CHARG: CLM CHARGE TOTAL 2.90864 DISTAN 0.467D-01 % :REDuction and DMIX in Broyd: 1.0909 0.2000 :INFO : Dynamic rescale 0.316D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Bounds 0.100D+00 0.200D+00 0.376D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.162 RED 9.984 PRED 0.175 NEXT 0.027 :INFO : DMIXM and Projections 0.100D+00 0.266D-01 :DIRP : |BROYD|= 0.249D-02 |PRATT|= 0.196D-02 ANGLE= 4.0 DEGREES :DIRB : |BROYD|= 0.513D-02 |PRATT|= 0.631D-02 ANGLE= 47.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8452796 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2472463 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9074741 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46282605 ------- NiO.scf0 -------- --------- :ITE093: 93. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35889E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55049E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582208E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582208E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4693987E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4693987E-03 :DEN : DENSITY INTEGRAL = -1366.45708346 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44812 -2.44812 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54411 -2.44812 -1.09599 v5,v5c,v5x -3.54411 -2.44812 -1.09599 :VZERY:v0,v0c,v0x -0.81976 0.00000 -0.81976 v5,v5c,v5x -0.81976 0.00000 -0.81976 :VZERX:v0,v0c,v0x -0.81976 0.00000 -0.81976 v5,v5c,v5x -0.81976 0.00000 -0.81976 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3016 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2507 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 129 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)= -0.8141 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2878165 -4.2878165 -4.2878165 -0.9356460 0.2664453 :EIG00006: 0.2664453 0.2664453 0.2852769 0.2852769 0.3468658 :EIG00011: 0.3468658 0.3468658 0.6248408 1.8050472 1.9102523 :EIG00016: 1.9102523 1.9102523 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254064 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7561 0.0301 0.0000 0.0000 0.0000 2.1201 5.6359 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: 0.0823 -0.3086 6.0211 -4.2663 0.0740 -0.3788 0.0045 -0.6958 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1545 0.1117 0.2027 0.1372 7.6820 0.3089 0.0255 0.1695 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907432 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1285 0.0330 0.0084 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6730 -0.8397 0.2557 -0.0461 0.0009 -2.4306 0.0005 -2.3014 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.2621 3.8728 0.1775 0.0321 0.3332 0.0080 0.2902 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.998004 :SUM : SUM OF EIGENVALUES = -23.878565381 :XSUM : SUM OF EIGENVALUES = -29.966553429 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.743748925 Phidc= 585.00046039 Eimp-TrlogGimp= -272.738848753 Tr(Sigma*G)/2-Phidc= -306.256711465 = 70.3260596085 sum_i Sigma_oo(i)*n(i)/2= 283.84847246 *n/2= 286.296292612 :EORB -22.5094550899 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490219865 Ry :2S 001: 2S -71.169531629 Ry :2PP001: 2P* -61.953969229 Ry :2P 001: 2P -60.668798934 Ry :3S 001: 3S -7.201806780 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655781800 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859580 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.736646 0.000000 19932.498951 19938.235597 :RTO002: 2 14.934816 0.000000 304.071331 319.006148 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8364746 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2526594 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9074323 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99657 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8452796 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2472463 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9074741 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0071077 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001903 :DIS : CHARGE DISTANCE ( 0.0071077 for atom 1 spin 1) 0.0036490 :BIG check (qbig,qrms,qtot) 0.237D-02 0.356D-02 0.365D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.991881234669134E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13764 DISTAN 0.216D-01 % :CHARG: CLM CHARGE TOTAL 2.90865 DISTAN 0.377D-01 % :REDuction and DMIX in Broyd: 1.0927 0.2000 :INFO : Dynamic rescale 0.315D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Bounds 0.124D+00 0.200D+00 0.424D+01 0.124D+00 :DIRM : MEMORY 8/8 RESCALE 3.149 RED 0.806 PRED 0.027 NEXT 0.024 :INFO : DMIXM and Projections 0.124D+00 0.236D-01 :DIRP : |BROYD|= 0.249D-02 |PRATT|= 0.194D-02 ANGLE= 176.9 DEGREES :DIRB : |BROYD|= 0.492D-02 |PRATT|= 0.631D-02 ANGLE= 134.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.124 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8460503 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2466272 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073225 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46291827 ------- NiO.scf0 -------- --------- :ITE094: 94. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35906E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55072E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582359E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582359E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4687483E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4687483E-03 :DEN : DENSITY INTEGRAL = -1366.45237610 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44918 -2.44918 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54535 -2.44918 -1.09617 v5,v5c,v5x -3.54535 -2.44918 -1.09617 :VZERY:v0,v0c,v0x -0.81987 0.00000 -0.81987 v5,v5c,v5x -0.81987 0.00000 -0.81987 :VZERX:v0,v0c,v0x -0.81987 0.00000 -0.81987 v5,v5c,v5x -0.81987 0.00000 -0.81987 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3018 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2505 E(BOTTOM)= -0.048 E(TOP)= 0.549 0 1 132 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)= -0.8139 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 186 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2880459 -4.2880459 -4.2880459 -0.9354968 0.2662931 :EIG00006: 0.2662931 0.2662931 0.2851110 0.2851110 0.3470122 :EIG00011: 0.3470122 0.3470122 0.6249637 1.8052281 1.9103545 :EIG00016: 1.9103545 1.9103545 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254834 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7568 0.0301 0.0000 0.0000 0.0000 2.1207 5.6361 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: 0.0824 -0.3085 6.0211 -4.2665 0.0740 -0.3791 0.0045 -0.6957 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1545 0.1118 0.2027 0.1372 7.6828 0.3088 0.0255 0.1695 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907319 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1284 0.0330 0.0084 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6730 -0.8395 0.2557 -0.0460 0.0009 -2.4302 0.0005 -2.3019 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.2620 3.8727 0.1775 0.0320 0.3332 0.0080 0.2901 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.998455 :SUM : SUM OF EIGENVALUES = -23.880017617 :XSUM : SUM OF EIGENVALUES = -29.968932728 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.743748925 Phidc= 585.00046039 Eimp-TrlogGimp= -272.738848753 Tr(Sigma*G)/2-Phidc= -306.256711465 = 70.3260596085 sum_i Sigma_oo(i)*n(i)/2= 283.84847246 *n/2= 286.296292612 :EORB -22.5094550899 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490467813 Ry :2S 001: 2S -71.169833230 Ry :2PP001: 2P* -61.954265003 Ry :2P 001: 2P -60.669095265 Ry :3S 001: 3S -7.202049305 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655684081 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859605 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737156 0.000000 19932.500854 19938.238010 :RTO002: 2 14.935070 0.000000 304.071297 319.006366 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8362978 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2534301 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073193 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99705 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8460503 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2466272 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073225 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0090452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001626 :DIS : CHARGE DISTANCE ( 0.0090452 for atom 1 spin 1) 0.0046039 :BIG check (qbig,qrms,qtot) 0.302D-02 0.452D-02 0.460D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.136446553737738E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13958 DISTAN 0.271D-01 % :CHARG: CLM CHARGE TOTAL 2.90864 DISTAN 0.472D-01 % :REDuction and DMIX in Broyd: 1.0908 0.2000 :INFO : Dynamic rescale 0.314D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Bounds 0.990D-01 0.200D+00 0.522D+01 0.990D-01 :DIRM : MEMORY 8/8 RESCALE 3.137 RED 1.252 PRED 0.024 NEXT 0.019 :INFO : DMIXM and Projections 0.990D-01 0.191D-01 :DIRP : |BROYD|= 0.118D-02 |PRATT|= 0.194D-02 ANGLE= 5.9 DEGREES :DIRB : |BROYD|= 0.217D-02 |PRATT|= 0.631D-02 ANGLE= 40.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8457141 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2468911 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073949 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46282873 ------- NiO.scf0 -------- --------- :ITE095: 95. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35899E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55062E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582293E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582293E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4689814E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4689814E-03 :DEN : DENSITY INTEGRAL = -1366.45464135 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44873 -2.44873 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54481 -2.44873 -1.09609 v5,v5c,v5x -3.54481 -2.44873 -1.09609 :VZERY:v0,v0c,v0x -0.81982 0.00000 -0.81982 v5,v5c,v5x -0.81982 0.00000 -0.81982 :VZERX:v0,v0c,v0x -0.81982 0.00000 -0.81982 v5,v5c,v5x -0.81982 0.00000 -0.81982 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3017 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2506 E(BOTTOM)= -0.048 E(TOP)= 0.549 0 1 129 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)= -0.8140 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 177 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2879448 -4.2879448 -4.2879448 -0.9355658 0.2663601 :EIG00006: 0.2663601 0.2663601 0.2851831 0.2851831 0.3469433 :EIG00011: 0.3469433 0.3469433 0.6249079 1.8051502 1.9103108 :EIG00016: 1.9103108 1.9103108 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7563 0.0301 0.0000 0.0000 0.0000 2.1204 5.6359 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: 0.0823 -0.3085 6.0211 -4.2664 0.0740 -0.3790 0.0045 -0.6958 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1545 0.1117 0.2027 0.1372 7.6823 0.3088 0.0255 0.1695 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907400 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1284 0.0330 0.0084 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6730 -0.8396 0.2557 -0.0461 0.0009 -2.4303 0.0005 -2.3017 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.2621 3.8727 0.1775 0.0321 0.3332 0.0080 0.2901 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.998258 :SUM : SUM OF EIGENVALUES = -23.879407114 :XSUM : SUM OF EIGENVALUES = -29.967937558 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.743748925 Phidc= 585.00046039 Eimp-TrlogGimp= -272.738848753 Tr(Sigma*G)/2-Phidc= -306.256711465 = 70.3260596085 sum_i Sigma_oo(i)*n(i)/2= 283.84847246 *n/2= 286.296292612 :EORB -22.5094550899 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490319650 Ry :2S 001: 2S -71.169679725 Ry :2PP001: 2P* -61.954111531 Ry :2P 001: 2P -60.668941802 Ry :3S 001: 3S -7.201942301 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655744632 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859594 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.736900 0.000000 19932.499456 19938.236356 :RTO002: 2 14.935211 0.000000 304.071317 319.006528 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8363685 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2529103 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073995 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99668 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8457141 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2468911 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073949 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0078919 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002026 :DIS : CHARGE DISTANCE ( 0.0078919 for atom 1 spin 1) 0.0040472 :BIG check (qbig,qrms,qtot) 0.263D-02 0.395D-02 0.405D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.452153054797548E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13871 DISTAN 0.239D-01 % :CHARG: CLM CHARGE TOTAL 2.90865 DISTAN 0.415D-01 % :REDuction and DMIX in Broyd: 1.0919 0.2000 :INFO : Dynamic rescale 0.312D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Bounds 0.112D+00 0.200D+00 0.490D+01 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 3.123 RED 0.881 PRED 0.019 NEXT 0.020 :INFO : DMIXM and Projections 0.112D+00 0.204D-01 :DIRP : |BROYD|= 0.597D-03 |PRATT|= 0.194D-02 ANGLE= 176.3 DEGREES :DIRB : |BROYD|= 0.112D-02 |PRATT|= 0.630D-02 ANGLE= 138.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8458911 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2467507 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073582 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46286644 ------- NiO.scf0 -------- --------- :ITE096: 96. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35903E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55067E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582329E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582329E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4688513E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4688513E-03 :DEN : DENSITY INTEGRAL = -1366.45349889 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44897 -2.44897 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54510 -2.44897 -1.09613 v5,v5c,v5x -3.54510 -2.44897 -1.09613 :VZERY:v0,v0c,v0x -0.81985 0.00000 -0.81985 v5,v5c,v5x -0.81985 0.00000 -0.81985 :VZERX:v0,v0c,v0x -0.81985 0.00000 -0.81985 v5,v5c,v5x -0.81985 0.00000 -0.81985 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3017 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2505 E(BOTTOM)= -0.048 E(TOP)= 0.549 0 1 127 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)= -0.8139 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2879977 -4.2879977 -4.2879977 -0.9355299 0.2663251 :EIG00006: 0.2663251 0.2663251 0.2851452 0.2851452 0.3469790 :EIG00011: 0.3469790 0.3469790 0.6249371 1.8051916 1.9103341 :EIG00016: 1.9103341 1.9103341 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254865 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7568 0.0301 0.0000 0.0000 0.0000 2.1206 5.6362 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: 0.0823 -0.3085 6.0211 -4.2664 0.0740 -0.3790 0.0045 -0.6957 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1545 0.1118 0.2027 0.1372 7.6829 0.3088 0.0255 0.1695 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907341 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1284 0.0330 0.0084 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6730 -0.8396 0.2557 -0.0460 0.0009 -2.4303 0.0005 -2.3018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.2621 3.8727 0.1775 0.0320 0.3332 0.0080 0.2901 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.998367 :SUM : SUM OF EIGENVALUES = -23.879722910 :XSUM : SUM OF EIGENVALUES = -29.968457015 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.743748925 Phidc= 585.00046039 Eimp-TrlogGimp= -272.738848753 Tr(Sigma*G)/2-Phidc= -306.256711465 = 70.3260596085 sum_i Sigma_oo(i)*n(i)/2= 283.84847246 *n/2= 286.296292612 :EORB -22.5094550899 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490389648 Ry :2S 001: 2S -71.169756006 Ry :2PP001: 2P* -61.954187311 Ry :2P 001: 2P -60.669017626 Ry :3S 001: 3S -7.201998246 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655715519 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859600 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737036 0.000000 19932.500080 19938.237117 :RTO002: 2 14.934893 0.000000 304.071307 319.006201 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8363310 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2534614 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073410 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99713 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8458911 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2467507 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073582 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0089198 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001593 :DIS : CHARGE DISTANCE ( 0.0089198 for atom 1 spin 1) 0.0045396 :BIG check (qbig,qrms,qtot) 0.297D-02 0.446D-02 0.454D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.014776994324218E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13916 DISTAN 0.265D-01 % :CHARG: CLM CHARGE TOTAL 2.90864 DISTAN 0.465D-01 % :REDuction and DMIX in Broyd: 1.0910 0.2000 :INFO : Dynamic rescale 0.311D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Bounds 0.100D+00 0.200D+00 0.477D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.112 RED 1.120 PRED 0.020 NEXT 0.021 :INFO : DMIXM and Projections 0.100D+00 0.210D-01 :DIRP : |BROYD|= 0.116D-02 |PRATT|= 0.191D-02 ANGLE= 2.9 DEGREES :DIRB : |BROYD|= 0.225D-02 |PRATT|= 0.630D-02 ANGLE= 43.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8455362 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2470417 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9074221 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46284085 ------- NiO.scf0 -------- --------- :ITE097: 97. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35895E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55057E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582245E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582245E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4691678E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4691678E-03 :DEN : DENSITY INTEGRAL = -1366.45584400 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44848 -2.44848 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54453 -2.44848 -1.09605 v5,v5c,v5x -3.54453 -2.44848 -1.09605 :VZERY:v0,v0c,v0x -0.81980 0.00000 -0.81980 v5,v5c,v5x -0.81980 0.00000 -0.81980 :VZERX:v0,v0c,v0x -0.81980 0.00000 -0.81980 v5,v5c,v5x -0.81980 0.00000 -0.81980 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3016 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2506 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 129 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)= -0.8140 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2878859 -4.2878859 -4.2878859 -0.9356039 0.2664000 :EIG00006: 0.2664000 0.2664000 0.2852266 0.2852266 0.3469048 :EIG00011: 0.3469048 0.3469048 0.6248785 1.8051087 1.9102878 :EIG00016: 1.9102878 1.9102878 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254346 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7563 0.0301 0.0000 0.0000 0.0000 2.1203 5.6360 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: 0.0823 -0.3086 6.0211 -4.2663 0.0740 -0.3789 0.0045 -0.6958 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1545 0.1117 0.2027 0.1372 7.6823 0.3088 0.0255 0.1695 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907414 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1285 0.0330 0.0084 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6730 -0.8397 0.2557 -0.0461 0.0009 -2.4305 0.0005 -2.3015 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.2621 3.8728 0.1775 0.0321 0.3332 0.0080 0.2901 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.998145 :SUM : SUM OF EIGENVALUES = -23.879024767 :XSUM : SUM OF EIGENVALUES = -29.967309923 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.743748925 Phidc= 585.00046039 Eimp-TrlogGimp= -272.738848753 Tr(Sigma*G)/2-Phidc= -306.256711465 = 70.3260596085 sum_i Sigma_oo(i)*n(i)/2= 283.84847246 *n/2= 286.296292612 :EORB -22.5094550899 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490254122 Ry :2S 001: 2S -71.169602164 Ry :2PP001: 2P* -61.954035238 Ry :2P 001: 2P -60.668865389 Ry :3S 001: 3S -7.201880221 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655778722 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859588 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.736732 0.000000 19932.498963 19938.235695 :RTO002: 2 14.934862 0.000000 304.071330 319.006192 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8364054 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2529423 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9074141 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99676 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8455362 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2470417 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9074221 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0077644 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001911 :DIS : CHARGE DISTANCE ( 0.0077644 for atom 1 spin 1) 0.0039778 :BIG check (qbig,qrms,qtot) 0.259D-02 0.388D-02 0.398D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.341301851334890E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13826 DISTAN 0.234D-01 % :CHARG: CLM CHARGE TOTAL 2.90865 DISTAN 0.409D-01 % :REDuction and DMIX in Broyd: 1.0921 0.2000 :INFO : Dynamic rescale 0.310D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Bounds 0.114D+00 0.200D+00 0.413D+01 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 3.101 RED 0.879 PRED 0.021 NEXT 0.024 :INFO : DMIXM and Projections 0.114D+00 0.242D-01 :DIRP : |BROYD|= 0.371D-03 |PRATT|= 0.191D-02 ANGLE= 176.7 DEGREES :DIRB : |BROYD|= 0.853D-03 |PRATT|= 0.630D-02 ANGLE= 130.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8456568 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2469381 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9074050 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46288635 ------- NiO.scf0 -------- --------- :ITE098: 98. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35898E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55060E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582281E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582281E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4691264E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4691264E-03 :DEN : DENSITY INTEGRAL = -1366.45523548 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44864 -2.44864 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54472 -2.44864 -1.09608 v5,v5c,v5x -3.54472 -2.44864 -1.09608 :VZERY:v0,v0c,v0x -0.81981 0.00000 -0.81981 v5,v5c,v5x -0.81981 0.00000 -0.81981 :VZERX:v0,v0c,v0x -0.81981 0.00000 -0.81981 v5,v5c,v5x -0.81981 0.00000 -0.81981 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3017 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.2506 E(BOTTOM)= -0.048 E(TOP)= 0.549 0 1 127 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)= -0.8140 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2879209 -4.2879209 -4.2879209 -0.9355787 0.2663765 :EIG00006: 0.2663765 0.2663765 0.2852014 0.2852014 0.3469299 :EIG00011: 0.3469299 0.3469299 0.6248982 1.8051367 1.9103044 :EIG00016: 1.9103044 1.9103044 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254303 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7563 0.0301 0.0000 0.0000 0.0000 2.1203 5.6360 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: 0.0823 -0.3085 6.0211 -4.2664 0.0740 -0.3789 0.0045 -0.6958 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1545 0.1117 0.2027 0.1372 7.6823 0.3088 0.0255 0.1695 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907397 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1284 0.0330 0.0084 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6730 -0.8396 0.2557 -0.0461 0.0009 -2.4304 0.0005 -2.3016 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.2621 3.8728 0.1775 0.0321 0.3332 0.0080 0.2901 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.998209 :SUM : SUM OF EIGENVALUES = -23.879233366 :XSUM : SUM OF EIGENVALUES = -29.967646884 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.743748925 Phidc= 585.00046039 Eimp-TrlogGimp= -272.738848753 Tr(Sigma*G)/2-Phidc= -306.256711465 = 70.3260596085 sum_i Sigma_oo(i)*n(i)/2= 283.84847246 *n/2= 286.296292612 :EORB -22.5094550899 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490280500 Ry :2S 001: 2S -71.169639867 Ry :2PP001: 2P* -61.954071492 Ry :2P 001: 2P -60.668901786 Ry :3S 001: 3S -7.201917123 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655763955 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859591 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.736834 0.000000 19932.499079 19938.235913 :RTO002: 2 14.934993 0.000000 304.071337 319.006330 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8363806 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2528993 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073971 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99668 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8456568 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2469381 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9074050 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0077972 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002007 :DIS : CHARGE DISTANCE ( 0.0077972 for atom 1 spin 1) 0.0039989 :BIG check (qbig,qrms,qtot) 0.260D-02 0.390D-02 0.400D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.391329197416915E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13856 DISTAN 0.236D-01 % :CHARG: CLM CHARGE TOTAL 2.90865 DISTAN 0.412D-01 % :REDuction and DMIX in Broyd: 1.0920 0.2000 :INFO : Dynamic rescale 0.310D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Bounds 0.113D+00 0.200D+00 0.447D+01 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 3.097 RED 1.007 PRED 0.024 NEXT 0.022 :INFO : DMIXM and Projections 0.113D+00 0.224D-01 :DIRP : |BROYD|= 0.416D-02 |PRATT|= 0.192D-02 ANGLE= 6.9 DEGREES :DIRB : |BROYD|= 0.926D-02 |PRATT|= 0.630D-02 ANGLE= 47.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8444031 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2479323 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9076646 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46287695 ------- NiO.scf0 -------- --------- :ITE099: 99. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35871E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55023E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581994E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581994E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4690860E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4690860E-03 :DEN : DENSITY INTEGRAL = -1366.46144150 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44698 -2.44698 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54272 -2.44698 -1.09573 v5,v5c,v5x -3.54272 -2.44698 -1.09573 :VZERY:v0,v0c,v0x -0.81964 0.00000 -0.81964 v5,v5c,v5x -0.81964 0.00000 -0.81964 :VZERX:v0,v0c,v0x -0.81964 0.00000 -0.81964 v5,v5c,v5x -0.81964 0.00000 -0.81964 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3013 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.2508 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 134 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)= -0.8142 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2875998 -4.2875998 -4.2875998 -0.9358228 0.2665860 :EIG00006: 0.2665860 0.2665860 0.2854220 0.2854220 0.3466907 :EIG00011: 0.3466907 0.3466907 0.6246957 1.8048475 1.9101312 :EIG00016: 1.9101312 1.9101312 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.253180 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7552 0.0301 0.0000 0.0000 0.0000 2.1196 5.6356 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: 0.0823 -0.3088 6.0211 -4.2661 0.0741 -0.3786 0.0045 -0.6960 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1545 0.1117 0.2027 0.1372 7.6811 0.3089 0.0255 0.1694 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1286 0.0330 0.0084 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6730 -0.8399 0.2557 -0.0463 0.0009 -2.4310 0.0005 -2.3009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.2621 3.8729 0.1775 0.0321 0.3333 0.0080 0.2902 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.997624 :SUM : SUM OF EIGENVALUES = -23.877487294 :XSUM : SUM OF EIGENVALUES = -29.964870120 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.743748925 Phidc= 585.00046039 Eimp-TrlogGimp= -272.738848753 Tr(Sigma*G)/2-Phidc= -306.256711465 = 70.3260596085 sum_i Sigma_oo(i)*n(i)/2= 283.84847246 *n/2= 286.296292612 :EORB -22.5094550899 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489928100 Ry :2S 001: 2S -71.169232168 Ry :2PP001: 2P* -61.953670357 Ry :2P 001: 2P -60.668500015 Ry :3S 001: 3S -7.201577248 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655882879 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859554 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.736086 0.000000 19932.496272 19938.232358 :RTO002: 2 14.935028 0.000000 304.071239 319.006267 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8366513 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2517756 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9076127 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99604 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8444031 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2479323 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9076646 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0049462 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001561 :DIS : CHARGE DISTANCE ( 0.0049462 for atom 1 spin 1) 0.0025511 :BIG check (qbig,qrms,qtot) 0.165D-02 0.247D-02 0.255D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.598786280168107E-008 2 :PLANE: INTERSTITIAL TOTAL 4.13547 DISTAN 0.150D-01 % :CHARG: CLM CHARGE TOTAL 2.90869 DISTAN 0.263D-01 % :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.311D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Bounds 0.178D+00 0.200D+00 0.201D+01 0.178D+00 :DIRM : MEMORY 8/8 RESCALE 3.112 RED 0.637 PRED 0.022 NEXT 0.050 :INFO : DMIXM and Projections 0.178D+00 0.498D-01 :DIRP : |BROYD|= 0.191D-02 |PRATT|= 0.191D-02 ANGLE= 9.0 DEGREES :DIRB : |BROYD|= 0.456D-02 |PRATT|= 0.630D-02 ANGLE= 49.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.178 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8438383 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2483815 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9077802 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46296545 ------- NiO.scf0 -------- --------- :ITE100:100. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35859E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55006E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581855E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581855E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4688615E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4688615E-03 :DEN : DENSITY INTEGRAL = -1366.46412182 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44625 -2.44625 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54182 -2.44625 -1.09558 v5,v5c,v5x -3.54182 -2.44625 -1.09558 :VZERY:v0,v0c,v0x -0.81956 0.00000 -0.81956 v5,v5c,v5x -0.81956 0.00000 -0.81956 :VZERX:v0,v0c,v0x -0.81956 0.00000 -0.81956 v5,v5c,v5x -0.81956 0.00000 -0.81956 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3012 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2509 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 127 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)= -0.8144 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 184 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2874611 -4.2874611 -4.2874611 -0.9359355 0.2666761 :EIG00006: 0.2666761 0.2666761 0.2855152 0.2855152 0.3465797 :EIG00011: 0.3465797 0.3465797 0.6246032 1.8047184 1.9100526 :EIG00016: 1.9100526 1.9100526 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.252763 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7548 0.0301 0.0000 0.0000 0.0000 2.1193 5.6355 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: 0.0823 -0.3089 6.0211 -4.2659 0.0741 -0.3785 0.0045 -0.6961 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1545 0.1117 0.2027 0.1371 7.6807 0.3090 0.0255 0.1694 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907704 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1287 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6730 -0.8400 0.2557 -0.0463 0.0009 -2.4312 0.0005 -2.3007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.2621 3.8730 0.1775 0.0321 0.3334 0.0080 0.2903 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.997382 :SUM : SUM OF EIGENVALUES = -23.876788839 :XSUM : SUM OF EIGENVALUES = -29.963778362 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.743748925 Phidc= 585.00046039 Eimp-TrlogGimp= -272.738848753 Tr(Sigma*G)/2-Phidc= -306.256711465 = 70.3260596085 sum_i Sigma_oo(i)*n(i)/2= 283.84847246 *n/2= 286.296292612 :EORB -22.5094550899 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489761886 Ry :2S 001: 2S -71.169051432 Ry :2PP001: 2P* -61.953491230 Ry :2P 001: 2P -60.668320734 Ry :3S 001: 3S -7.201430456 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655938432 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859537 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.735734 0.000000 19932.494860 19938.230594 :RTO002: 2 14.934905 0.000000 304.071173 319.006078 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8367672 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2513580 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9077038 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99583 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8438383 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2483815 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9077802 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038420 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001167 :DIS : CHARGE DISTANCE ( 0.0038420 for atom 1 spin 1) 0.0019793 :BIG check (qbig,qrms,qtot) 0.128D-02 0.192D-02 0.198D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.488306007774860E-008 2 :PLANE: INTERSTITIAL TOTAL 4.13409 DISTAN 0.113D-01 % :CHARG: CLM CHARGE TOTAL 2.90871 DISTAN 0.202D-01 % :REDuction and DMIX in Broyd: 1.0960 0.2000 :INFO : Dynamic rescale 0.312D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Bounds 0.231D+00 0.200D+00 0.180D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.121 RED 0.770 PRED 0.050 NEXT 0.056 :INFO : DMIXM and Projections 0.200D+00 0.557D-01 :DIRP : |BROYD|= 0.571D-02 |PRATT|= 0.163D-02 ANGLE= 7.7 DEGREES :DIRB : |BROYD|= 0.130D-01 |PRATT|= 0.545D-02 ANGLE= 47.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8421220 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2497759 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9081021 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46299556 ------- NiO.scf0 -------- --------- :ITE101:101. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35823E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54953E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581404E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581404E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685414E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685414E-03 :DEN : DENSITY INTEGRAL = -1366.47320367 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44399 -2.44399 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53910 -2.44399 -1.09511 v5,v5c,v5x -3.53910 -2.44399 -1.09511 :VZERY:v0,v0c,v0x -0.81932 0.00000 -0.81932 v5,v5c,v5x -0.81932 0.00000 -0.81932 :VZERX:v0,v0c,v0x -0.81932 0.00000 -0.81932 v5,v5c,v5x -0.81932 0.00000 -0.81932 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3008 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2512 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 125 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)= -0.8147 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2870024 -4.2870024 -4.2870024 -0.9362864 0.2669786 :EIG00006: 0.2669786 0.2669786 0.2858318 0.2858318 0.3462314 :EIG00011: 0.3462314 0.3462314 0.6243213 1.8043252 1.9098184 :EIG00016: 1.9098184 1.9098184 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.251536 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7537 0.0301 0.0000 0.0000 0.0000 2.1183 5.6353 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: 0.0823 -0.3092 6.0211 -4.2655 0.0742 -0.3781 0.0045 -0.6964 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1545 0.1116 0.2026 0.1371 7.6794 0.3092 0.0255 0.1692 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908012 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1290 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6730 -0.8403 0.2556 -0.0466 0.0009 -2.4321 0.0005 -2.2997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.2621 3.8733 0.1773 0.0321 0.3336 0.0080 0.2904 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.996554 :SUM : SUM OF EIGENVALUES = -23.874288550 :XSUM : SUM OF EIGENVALUES = -29.959798476 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.743748925 Phidc= 585.00046039 Eimp-TrlogGimp= -272.738848753 Tr(Sigma*G)/2-Phidc= -306.256711465 = 70.3260596085 sum_i Sigma_oo(i)*n(i)/2= 283.84847246 *n/2= 286.296292612 :EORB -22.5094550899 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489209931 Ry :2S 001: 2S -71.168449015 Ry :2PP001: 2P* -61.952894069 Ry :2P 001: 2P -60.667723078 Ry :3S 001: 3S -7.200945716 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656140897 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859485 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734495 0.000000 19932.490269 19938.224764 :RTO002: 2 14.934482 0.000000 304.071023 319.005505 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8371170 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2501304 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080123 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99526 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8421220 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2497759 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9081021 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003751 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000701 :DIS : CHARGE DISTANCE ( 0.0003751 for atom 1 spin 1) 0.0002226 :BIG check (qbig,qrms,qtot) 0.125D-03 0.191D-03 0.223D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.866416702088113E-010 2 :PLANE: INTERSTITIAL TOTAL 4.12991 DISTAN 0.662D-03 % :CHARG: CLM CHARGE TOTAL 2.90877 DISTAN 0.213D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.320D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Bounds 0.400D+00 0.200D+00 0.220D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.205 RED 0.102 PRED 0.056 NEXT 0.455 :INFO : DMIXM and Projections 0.200D+00 0.455D+00 :DIRP : |BROYD|= 0.632D-03 |PRATT|= 0.977D-04 ANGLE= 17.9 DEGREES :DIRB : |BROYD|= 0.166D-02 |PRATT|= 0.556D-03 ANGLE= 41.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8418977 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2499870 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9081153 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46311888 ------- NiO.scf0 -------- --------- :ITE102:102. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35818E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54946E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581304E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581304E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685204E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685204E-03 :DEN : DENSITY INTEGRAL = -1366.47478446 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44369 -2.44369 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53875 -2.44369 -1.09506 v5,v5c,v5x -3.53875 -2.44369 -1.09506 :VZERY:v0,v0c,v0x -0.81928 0.00000 -0.81928 v5,v5c,v5x -0.81928 0.00000 -0.81928 :VZERX:v0,v0c,v0x -0.81928 0.00000 -0.81928 v5,v5c,v5x -0.81928 0.00000 -0.81928 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3007 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2513 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 128 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)= -0.8148 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2869231 -4.2869231 -4.2869231 -0.9363392 0.2670338 :EIG00006: 0.2670338 0.2670338 0.2858904 0.2858904 0.3461772 :EIG00011: 0.3461772 0.3461772 0.6242841 1.8042745 1.9097902 :EIG00016: 1.9097902 1.9097902 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.275423 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7775 0.0301 0.0000 0.0000 0.0000 2.1138 5.6637 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: 0.0279 -0.8518 6.0141 -4.2703 0.4785 -0.0825 0.0038 -0.8290 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2089 0.3099 0.2096 0.3197 7.2990 0.2018 0.0263 0.3073 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908351 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1293 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6700 -0.8419 0.0064 -0.7809 0.0009 -2.5741 0.0010 -1.1734 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3537 4.1229 0.3249 0.0322 0.2771 0.0075 0.2240 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.022422 :SUM : SUM OF EIGENVALUES = -23.865910145 :XSUM : SUM OF EIGENVALUES = -29.931226588 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.716256229 Phidc= 585.044758959 Eimp-TrlogGimp= -273.170598527 Tr(Sigma*G)/2-Phidc= -306.32850273 = 70.3227664688 sum_i Sigma_oo(i)*n(i)/2= 283.821778781 *n/2= 286.304564774 :EORB -22.514731651 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489123373 Ry :2S 001: 2S -71.168350580 Ry :2PP001: 2P* -61.952796772 Ry :2P 001: 2P -60.667625672 Ry :3S 001: 3S -7.200862480 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656181864 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859478 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734184 0.000000 19932.489687 19938.223871 :RTO002: 2 14.933815 0.000000 304.071009 319.004824 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8387170 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2740180 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083510 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.02109 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8418977 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2499870 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9081153 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0316164 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002831 :DIS : CHARGE DISTANCE ( 0.0316164 for atom 1 spin 1) 0.0159498 :BIG check (qbig,qrms,qtot) 0.105D-01 0.158D-01 0.159D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.033639182112701E-006 2 :PLANE: INTERSTITIAL TOTAL 4.12942 DISTAN 0.973D-01 % :CHARG: CLM CHARGE TOTAL 2.90877 DISTAN 0.163D+00 % :REDuction and DMIX in Broyd: 1.0686 0.2000 :INFO : Dynamic rescale 0.320D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Bounds 0.100D+00 0.200D+00 0.102D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.198 RED 9.999 PRED 0.455 NEXT 0.010 :INFO : DMIXM and Projections 0.100D+00 0.981D-02 :DIRP : |BROYD|= 0.691D-02 |PRATT|= 0.717D-02 ANGLE= 171.4 DEGREES :DIRB : |BROYD|= 0.152D-01 |PRATT|= 0.222D-01 ANGLE= 130.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8439582 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2483010 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9077408 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46055908 ------- NiO.scf0 -------- --------- :ITE103:103. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35862E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55009E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581864E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581864E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4687055E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4687055E-03 :DEN : DENSITY INTEGRAL = -1366.46364121 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44642 -2.44642 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54203 -2.44642 -1.09561 v5,v5c,v5x -3.54203 -2.44642 -1.09561 :VZERY:v0,v0c,v0x -0.81958 0.00000 -0.81958 v5,v5c,v5x -0.81958 0.00000 -0.81958 :VZERX:v0,v0c,v0x -0.81958 0.00000 -0.81958 v5,v5c,v5x -0.81958 0.00000 -0.81958 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3012 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2509 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 130 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)= -0.8143 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2874863 -4.2874863 -4.2874863 -0.9359161 0.2666613 :EIG00006: 0.2666613 0.2666613 0.2854982 0.2854982 0.3465977 :EIG00011: 0.3465977 0.3465977 0.6246226 1.8047481 1.9100705 :EIG00016: 1.9100705 1.9100705 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.277340 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7794 0.0301 0.0000 0.0000 0.0000 2.1151 5.6642 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: 0.0279 -0.8513 6.0141 -4.2709 0.4785 -0.0822 0.0038 -0.8286 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2089 0.3096 0.2097 0.3193 7.3008 0.2019 0.0263 0.3070 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907984 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1289 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6700 -0.8415 0.0064 -0.7786 0.0009 -2.5755 0.0010 -1.1738 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3534 4.1225 0.3246 0.0322 0.2771 0.0075 0.2241 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.023453 :SUM : SUM OF EIGENVALUES = -23.869050163 :XSUM : SUM OF EIGENVALUES = -29.936246736 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.716256229 Phidc= 585.044758959 Eimp-TrlogGimp= -273.170598527 Tr(Sigma*G)/2-Phidc= -306.32850273 = 70.3227664688 sum_i Sigma_oo(i)*n(i)/2= 283.821778781 *n/2= 286.304564774 :EORB -22.514731651 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489785595 Ry :2S 001: 2S -71.169085667 Ry :2PP001: 2P* -61.953524201 Ry :2P 001: 2P -60.668353828 Ry :3S 001: 3S -7.201457487 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655928698 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859541 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.735730 0.000000 19932.495070 19938.230800 :RTO002: 2 14.934358 0.000000 304.071158 319.005516 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8382949 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2759349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079838 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.02221 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8439582 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2483010 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9077408 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0364480 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003140 :DIS : CHARGE DISTANCE ( 0.0364480 for atom 1 spin 1) 0.0183810 :BIG check (qbig,qrms,qtot) 0.121D-01 0.182D-01 0.184D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.319160584090333E-006 2 :PLANE: INTERSTITIAL TOTAL 4.13443 DISTAN 0.112D+00 % :CHARG: CLM CHARGE TOTAL 2.90871 DISTAN 0.189D+00 % :REDuction and DMIX in Broyd: 1.0639 0.2000 :INFO : Dynamic rescale 0.319D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Bounds 0.867D-01 0.200D+00 0.183D+02 0.867D-01 :DIRM : MEMORY 8/8 RESCALE 3.192 RED 1.153 PRED 0.010 NEXT 0.005 :INFO : DMIXM and Projections 0.867D-01 0.547D-02 :DIRP : |BROYD|= 0.980D-02 |PRATT|= 0.713D-02 ANGLE= 7.9 DEGREES :DIRB : |BROYD|= 0.214D-01 |PRATT|= 0.222D-01 ANGLE= 49.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8410131 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2507220 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082649 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46040163 ------- NiO.scf0 -------- --------- :ITE104:104. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35800E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54919E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581041E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581041E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685495E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685495E-03 :DEN : DENSITY INTEGRAL = -1366.47969541 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44251 -2.44251 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53734 -2.44251 -1.09483 v5,v5c,v5x -3.53734 -2.44251 -1.09483 :VZERY:v0,v0c,v0x -0.81916 0.00000 -0.81916 v5,v5c,v5x -0.81916 0.00000 -0.81916 :VZERX:v0,v0c,v0x -0.81916 0.00000 -0.81916 v5,v5c,v5x -0.81916 0.00000 -0.81916 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3004 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.2515 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 131 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)= -0.8150 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2866745 -4.2866745 -4.2866745 -0.9365252 0.2671987 :EIG00006: 0.2671987 0.2671987 0.2860654 0.2860654 0.3459914 :EIG00011: 0.3459914 0.3459914 0.6241372 1.8040701 1.9096700 :EIG00016: 1.9096700 1.9096700 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.274482 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7767 0.0301 0.0000 0.0000 0.0000 2.1132 5.6634 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: 0.0279 -0.8520 6.0141 -4.2701 0.4785 -0.0826 0.0038 -0.8292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2088 0.3101 0.2096 0.3198 7.2982 0.2017 0.0263 0.3074 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908575 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1294 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6700 -0.8421 0.0064 -0.7810 0.0009 -2.5737 0.0010 -1.1732 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3538 4.1230 0.3251 0.0322 0.2771 0.0075 0.2240 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.021961 :SUM : SUM OF EIGENVALUES = -23.864517111 :XSUM : SUM OF EIGENVALUES = -29.928989777 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.716256229 Phidc= 585.044758959 Eimp-TrlogGimp= -273.170598527 Tr(Sigma*G)/2-Phidc= -306.32850273 = 70.3227664688 sum_i Sigma_oo(i)*n(i)/2= 283.821778781 *n/2= 286.304564774 :EORB -22.514731651 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488832145 Ry :2S 001: 2S -71.168025337 Ry :2PP001: 2P* -61.952474964 Ry :2P 001: 2P -60.667303539 Ry :3S 001: 3S -7.200599987 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656305814 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859450 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733457 0.000000 19932.487353 19938.220810 :RTO002: 2 14.934156 0.000000 304.070969 319.005124 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8388937 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2730770 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9085746 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.02055 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8410131 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2507220 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082649 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0293963 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003474 :DIS : CHARGE DISTANCE ( 0.0293963 for atom 1 spin 1) 0.0148719 :BIG check (qbig,qrms,qtot) 0.980D-02 0.147D-01 0.149D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.524342720674502E-006 2 :PLANE: INTERSTITIAL TOTAL 4.12726 DISTAN 0.910D-01 % :CHARG: CLM CHARGE TOTAL 2.90880 DISTAN 0.152D+00 % :REDuction and DMIX in Broyd: 1.0707 0.2000 :INFO : Dynamic rescale 0.319D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Bounds 0.107D+00 0.200D+00 0.149D+02 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 3.186 RED 0.807 PRED 0.005 NEXT 0.007 :INFO : DMIXM and Projections 0.107D+00 0.672D-02 :DIRP : |BROYD|= 0.420D-03 |PRATT|= 0.717D-02 ANGLE= 4.2 DEGREES :DIRB : |BROYD|= 0.839D-03 |PRATT|= 0.222D-01 ANGLE= 49.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8408835 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2508243 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082922 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46063482 ------- NiO.scf0 -------- --------- :ITE105:105. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35797E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54916E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580999E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580999E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685842E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685842E-03 :DEN : DENSITY INTEGRAL = -1366.48029364 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44233 -2.44233 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53713 -2.44233 -1.09480 v5,v5c,v5x -3.53713 -2.44233 -1.09480 :VZERY:v0,v0c,v0x -0.81914 0.00000 -0.81914 v5,v5c,v5x -0.81914 0.00000 -0.81914 :VZERX:v0,v0c,v0x -0.81914 0.00000 -0.81914 v5,v5c,v5x -0.81914 0.00000 -0.81914 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3004 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2515 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 130 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)= -0.8150 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2866438 -4.2866438 -4.2866438 -0.9365496 0.2672181 :EIG00006: 0.2672181 0.2672181 0.2860865 0.2860865 0.3459677 :EIG00011: 0.3459677 0.3459677 0.6241163 1.8040397 1.9096516 :EIG00016: 1.9096516 1.9096516 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.274302 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7765 0.0301 0.0000 0.0000 0.0000 2.1131 5.6633 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: 0.0279 -0.8521 6.0141 -4.2701 0.4785 -0.0826 0.0038 -0.8292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2088 0.3101 0.2096 0.3198 7.2980 0.2017 0.0263 0.3074 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1294 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6700 -0.8421 0.0064 -0.7815 0.0009 -2.5733 0.0010 -1.1731 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3538 4.1230 0.3251 0.0322 0.2771 0.0075 0.2240 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.021904 :SUM : SUM OF EIGENVALUES = -23.864362080 :XSUM : SUM OF EIGENVALUES = -29.928745461 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.716256229 Phidc= 585.044758959 Eimp-TrlogGimp= -273.170598527 Tr(Sigma*G)/2-Phidc= -306.32850273 = 70.3227664688 sum_i Sigma_oo(i)*n(i)/2= 283.821778781 *n/2= 286.304564774 :EORB -22.514731651 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488796807 Ry :2S 001: 2S -71.167984909 Ry :2PP001: 2P* -61.952435061 Ry :2P 001: 2P -60.667263587 Ry :3S 001: 3S -7.200567389 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656316969 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859446 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733392 0.000000 19932.487058 19938.220450 :RTO002: 2 14.933935 0.000000 304.070962 319.004897 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8389223 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2728966 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9085709 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.02039 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8408835 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2508243 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082922 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0290178 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003122 :DIS : CHARGE DISTANCE ( 0.0290178 for atom 1 spin 1) 0.0146650 :BIG check (qbig,qrms,qtot) 0.967D-02 0.145D-01 0.147D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.431434309119337E-006 2 :PLANE: INTERSTITIAL TOTAL 4.12694 DISTAN 0.898D-01 % :CHARG: CLM CHARGE TOTAL 2.90880 DISTAN 0.150D+00 % :REDuction and DMIX in Broyd: 1.0711 0.2000 :INFO : Dynamic rescale 0.318D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Bounds 0.109D+00 0.200D+00 0.134D+02 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 3.177 RED 0.987 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.109D+00 0.748D-02 :DIRP : |BROYD|= 0.615D-03 |PRATT|= 0.715D-02 ANGLE= 8.2 DEGREES :DIRB : |BROYD|= 0.126D-02 |PRATT|= 0.222D-01 ANGLE= 47.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8407051 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2509650 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083299 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46064399 ------- NiO.scf0 -------- --------- :ITE106:106. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35793E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54910E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580961E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580961E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4686184E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4686184E-03 :DEN : DENSITY INTEGRAL = -1366.48123384 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44210 -2.44210 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53685 -2.44210 -1.09475 v5,v5c,v5x -3.53685 -2.44210 -1.09475 :VZERY:v0,v0c,v0x -0.81911 0.00000 -0.81911 v5,v5c,v5x -0.81911 0.00000 -0.81911 :VZERX:v0,v0c,v0x -0.81911 0.00000 -0.81911 v5,v5c,v5x -0.81911 0.00000 -0.81911 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3004 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2515 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 128 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)= -0.8151 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2865968 -4.2865968 -4.2865968 -0.9365847 0.2672488 :EIG00006: 0.2672488 0.2672488 0.2861190 0.2861190 0.3459331 :EIG00011: 0.3459331 0.3459331 0.6240872 1.8039985 1.9096272 :EIG00016: 1.9096272 1.9096272 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.274402 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7766 0.0301 0.0000 0.0000 0.0000 2.1131 5.6635 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: 0.0279 -0.8521 6.0141 -4.2700 0.4785 -0.0826 0.0038 -0.8292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2088 0.3102 0.2096 0.3199 7.2981 0.2017 0.0263 0.3075 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908593 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1295 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6700 -0.8421 0.0064 -0.7817 0.0009 -2.5733 0.0010 -1.1731 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3538 4.1231 0.3251 0.0322 0.2771 0.0075 0.2240 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.021823 :SUM : SUM OF EIGENVALUES = -23.864096666 :XSUM : SUM OF EIGENVALUES = -29.928325465 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.716256229 Phidc= 585.044758959 Eimp-TrlogGimp= -273.170598527 Tr(Sigma*G)/2-Phidc= -306.32850273 = 70.3227664688 sum_i Sigma_oo(i)*n(i)/2= 283.821778781 *n/2= 286.304564774 :EORB -22.514731651 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488741137 Ry :2S 001: 2S -71.167922273 Ry :2PP001: 2P* -61.952373181 Ry :2P 001: 2P -60.667201634 Ry :3S 001: 3S -7.200517659 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656337604 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859441 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733286 0.000000 19932.486589 19938.219875 :RTO002: 2 14.933787 0.000000 304.070954 319.004742 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8389614 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2729965 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9085931 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.02055 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8407051 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2509650 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083299 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0289608 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002994 :DIS : CHARGE DISTANCE ( 0.0289608 for atom 1 spin 1) 0.0146301 :BIG check (qbig,qrms,qtot) 0.965D-02 0.145D-01 0.146D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.408942626299689E-006 2 :PLANE: INTERSTITIAL TOTAL 4.12650 DISTAN 0.895D-01 % :CHARG: CLM CHARGE TOTAL 2.90881 DISTAN 0.150D+00 % :REDuction and DMIX in Broyd: 1.0712 0.2000 :INFO : Dynamic rescale 0.317D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Bounds 0.109D+00 0.200D+00 0.133D+02 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 3.170 RED 0.998 PRED 0.007 NEXT 0.008 :INFO : DMIXM and Projections 0.109D+00 0.754D-02 :DIRP : |BROYD|= 0.715D-02 |PRATT|= 0.712D-02 ANGLE= 6.2 DEGREES :DIRB : |BROYD|= 0.147D-01 |PRATT|= 0.222D-01 ANGLE= 47.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8385415 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2527167 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9087418 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46065240 ------- NiO.scf0 -------- --------- :ITE107:107. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35747E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54845E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580356E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580356E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4689974E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4689974E-03 :DEN : DENSITY INTEGRAL = -1366.49270572 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43919 -2.43919 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53339 -2.43919 -1.09420 v5,v5c,v5x -3.53339 -2.43919 -1.09420 :VZERY:v0,v0c,v0x -0.81881 0.00000 -0.81881 v5,v5c,v5x -0.81881 0.00000 -0.81881 :VZERX:v0,v0c,v0x -0.81881 0.00000 -0.81881 v5,v5c,v5x -0.81881 0.00000 -0.81881 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2998 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 160 LOCAL ORBITAL :E2_0001: E( 2)= 0.2520 E(BOTTOM)= -0.047 E(TOP)= 0.551 0 1 130 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)= -0.8155 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2860162 -4.2860162 -4.2860162 -0.9370232 0.2676284 :EIG00006: 0.2676284 0.2676284 0.2865248 0.2865248 0.3454987 :EIG00011: 0.3454987 0.3454987 0.6237305 1.8034953 1.9093296 :EIG00016: 1.9093296 1.9093296 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.272373 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7746 0.0301 0.0000 0.0000 0.0000 2.1117 5.6629 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: 0.0279 -0.8526 6.0141 -4.2694 0.4784 -0.0829 0.0038 -0.8296 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2088 0.3105 0.2096 0.3202 7.2962 0.2016 0.0263 0.3077 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909008 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1298 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6701 -0.8426 0.0064 -0.7823 0.0009 -2.5733 0.0010 -1.1725 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3541 4.1234 0.3255 0.0323 0.2771 0.0075 0.2239 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.020752 :SUM : SUM OF EIGENVALUES = -23.860905469 :XSUM : SUM OF EIGENVALUES = -29.923228100 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.716256229 Phidc= 585.044758959 Eimp-TrlogGimp= -273.170598527 Tr(Sigma*G)/2-Phidc= -306.32850273 = 70.3227664688 sum_i Sigma_oo(i)*n(i)/2= 283.821778781 *n/2= 286.304564774 :EORB -22.514731651 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488062720 Ry :2S 001: 2S -71.167156279 Ry :2PP001: 2P* -61.951616276 Ry :2P 001: 2P -60.666443868 Ry :3S 001: 3S -7.199903684 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656612975 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859375 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.731764 0.000000 19932.481032 19938.212796 :RTO002: 2 14.933779 0.000000 304.070877 319.004656 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8394135 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2709664 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9090082 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01939 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8385415 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2527167 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9087418 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0238797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002945 :DIS : CHARGE DISTANCE ( 0.0238797 for atom 1 spin 1) 0.0120871 :BIG check (qbig,qrms,qtot) 0.796D-02 0.119D-01 0.121D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.359820428803176E-006 2 :PLANE: INTERSTITIAL TOTAL 4.12115 DISTAN 0.746D-01 % :CHARG: CLM CHARGE TOTAL 2.90887 DISTAN 0.124D+00 % :REDuction and DMIX in Broyd: 1.0761 0.2000 :INFO : Dynamic rescale 0.316D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Bounds 0.132D+00 0.200D+00 0.114D+02 0.132D+00 :DIRM : MEMORY 8/8 RESCALE 3.162 RED 0.827 PRED 0.008 NEXT 0.009 :INFO : DMIXM and Projections 0.132D+00 0.880D-02 :DIRP : |BROYD|= 0.892D-02 |PRATT|= 0.715D-02 ANGLE= 173.5 DEGREES :DIRB : |BROYD|= 0.187D-01 |PRATT|= 0.222D-01 ANGLE= 132.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.132 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8412572 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2505016 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082412 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46082218 ------- NiO.scf0 -------- --------- :ITE108:108. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35805E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54927E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581122E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581122E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4686729E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4686729E-03 :DEN : DENSITY INTEGRAL = -1366.47805165 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44283 -2.44283 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53772 -2.44283 -1.09490 v5,v5c,v5x -3.53772 -2.44283 -1.09490 :VZERY:v0,v0c,v0x -0.81919 0.00000 -0.81919 v5,v5c,v5x -0.81919 0.00000 -0.81919 :VZERX:v0,v0c,v0x -0.81919 0.00000 -0.81919 v5,v5c,v5x -0.81919 0.00000 -0.81919 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3005 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2514 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 129 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)= -0.8149 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 184 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2867565 -4.2867565 -4.2867565 -0.9364676 0.2671419 :EIG00006: 0.2671419 0.2671419 0.2860064 0.2860064 0.3460504 :EIG00011: 0.3460504 0.3460504 0.6241785 1.8041250 1.9097012 :EIG00016: 1.9097012 1.9097012 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.274845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7770 0.0301 0.0000 0.0000 0.0000 2.1134 5.6636 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: 0.0279 -0.8520 6.0141 -4.2702 0.4785 -0.0825 0.0038 -0.8291 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2088 0.3101 0.2096 0.3198 7.2985 0.2018 0.0263 0.3074 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908483 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1294 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6700 -0.8420 0.0064 -0.7808 0.0009 -2.5738 0.0010 -1.1733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3538 4.1230 0.3250 0.0322 0.2771 0.0075 0.2240 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.022117 :SUM : SUM OF EIGENVALUES = -23.865017767 :XSUM : SUM OF EIGENVALUES = -29.929808380 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.716256229 Phidc= 585.044758959 Eimp-TrlogGimp= -273.170598527 Tr(Sigma*G)/2-Phidc= -306.32850273 = 70.3227664688 sum_i Sigma_oo(i)*n(i)/2= 283.821778781 *n/2= 286.304564774 :EORB -22.514731651 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488929135 Ry :2S 001: 2S -71.168130364 Ry :2PP001: 2P* -61.952579262 Ry :2P 001: 2P -60.667407905 Ry :3S 001: 3S -7.200686140 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656261028 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859458 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733760 0.000000 19932.488084 19938.221844 :RTO002: 2 14.933969 0.000000 304.070990 319.004959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8388515 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2734400 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9084835 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.02077 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8412572 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2505016 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082412 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0301691 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002843 :DIS : CHARGE DISTANCE ( 0.0301691 for atom 1 spin 1) 0.0152267 :BIG check (qbig,qrms,qtot) 0.101D-01 0.151D-01 0.152D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.682955734459151E-006 2 :PLANE: INTERSTITIAL TOTAL 4.12782 DISTAN 0.930D-01 % :CHARG: CLM CHARGE TOTAL 2.90879 DISTAN 0.156D+00 % :REDuction and DMIX in Broyd: 1.0700 0.2000 :INFO : Dynamic rescale 0.315D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Bounds 0.105D+00 0.200D+00 0.139D+02 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 3.154 RED 1.259 PRED 0.009 NEXT 0.007 :INFO : DMIXM and Projections 0.105D+00 0.718D-02 :DIRP : |BROYD|= 0.144D-01 |PRATT|= 0.707D-02 ANGLE= 7.1 DEGREES :DIRB : |BROYD|= 0.308D-01 |PRATT|= 0.222D-01 ANGLE= 48.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8368674 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2540859 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9090467 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46060455 ------- NiO.scf0 -------- --------- :ITE109:109. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35712E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54795E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579880E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579880E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4688556E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4688556E-03 :DEN : DENSITY INTEGRAL = -1366.50135981 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43697 -2.43697 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53072 -2.43697 -1.09375 v5,v5c,v5x -3.53072 -2.43697 -1.09375 :VZERY:v0,v0c,v0x -0.81857 0.00000 -0.81857 v5,v5c,v5x -0.81857 0.00000 -0.81857 :VZERX:v0,v0c,v0x -0.81857 0.00000 -0.81857 v5,v5c,v5x -0.81857 0.00000 -0.81857 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2993 E(BOTTOM)= -4.359 E(TOP)= -4.239 1 2 159 LOCAL ORBITAL :E2_0001: E( 2)= 0.2523 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 130 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)= -0.8159 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2855729 -4.2855729 -4.2855729 -0.9373655 0.2679192 :EIG00006: 0.2679192 0.2679192 0.2868320 0.2868320 0.3451593 :EIG00011: 0.3451593 0.3451593 0.6234549 1.8031093 1.9090993 :EIG00016: 1.9090993 1.9090993 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.270818 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7732 0.0301 0.0000 0.0000 0.0000 2.1107 5.6625 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: 0.0279 -0.8522 6.0141 -4.2690 0.4971 -0.0800 0.0038 -0.8297 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2087 0.3109 0.2096 0.3205 7.2760 0.2021 0.0263 0.3079 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909299 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1301 0.0332 0.0085 0.0000 0.0000 0.0000 0.0136 0.0196 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: 1.6701 -0.8429 0.0065 -0.7652 0.0009 -2.5628 0.0010 -1.1461 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0643 0.3543 4.1235 0.3257 0.0323 0.2771 0.0075 0.2245 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.019947 :SUM : SUM OF EIGENVALUES = -23.858518734 :XSUM : SUM OF EIGENVALUES = -29.919432818 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.716256229 Phidc= 585.044758959 Eimp-TrlogGimp= -273.170598527 Tr(Sigma*G)/2-Phidc= -306.32850273 = 70.3227664688 sum_i Sigma_oo(i)*n(i)/2= 283.821778781 *n/2= 286.304564774 :EORB -22.514731651 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487545904 Ry :2S 001: 2S -71.166580905 Ry :2PP001: 2P* -61.951047050 Ry :2P 001: 2P -60.665874058 Ry :3S 001: 3S -7.199435091 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656811376 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859325 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.730552 0.000000 19932.476841 19938.207392 :RTO002: 2 14.933367 0.000000 304.070755 319.004122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8397561 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2694110 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092991 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01847 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8368674 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2540859 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9090467 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0200082 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002528 :DIS : CHARGE DISTANCE ( 0.0200082 for atom 1 spin 1) 0.0101305 :BIG check (qbig,qrms,qtot) 0.667D-02 0.100D-01 0.101D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.676991330625371E-006 2 :PLANE: INTERSTITIAL TOTAL 4.11708 DISTAN 0.629D-01 % :CHARG: CLM CHARGE TOTAL 2.90892 DISTAN 0.104D+00 % :REDuction and DMIX in Broyd: 1.0799 0.2000 :INFO : Dynamic rescale 0.314D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Bounds 0.157D+00 0.200D+00 0.792D+01 0.157D+00 :DIRM : MEMORY 8/8 RESCALE 3.140 RED 0.665 PRED 0.007 NEXT 0.013 :INFO : DMIXM and Projections 0.157D+00 0.126D-01 :DIRP : |BROYD|= 0.585D-02 |PRATT|= 0.714D-02 ANGLE= 7.5 DEGREES :DIRB : |BROYD|= 0.126D-01 |PRATT|= 0.222D-01 ANGLE= 49.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.157 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8350984 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2555081 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9093934 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46094708 ------- NiO.scf0 -------- --------- :ITE110:110. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35674E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54741E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579375E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579375E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4688123E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4688123E-03 :DEN : DENSITY INTEGRAL = -1366.50977786 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43460 -2.43460 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52789 -2.43460 -1.09329 v5,v5c,v5x -3.52789 -2.43460 -1.09329 :VZERY:v0,v0c,v0x -0.81832 0.00000 -0.81832 v5,v5c,v5x -0.81832 0.00000 -0.81832 :VZERX:v0,v0c,v0x -0.81832 0.00000 -0.81832 v5,v5c,v5x -0.81832 0.00000 -0.81832 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2989 E(BOTTOM)= -4.359 E(TOP)= -4.239 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2526 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 130 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)= -0.8163 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2851315 -4.2851315 -4.2851315 -0.9377223 0.2682037 :EIG00006: 0.2682037 0.2682037 0.2871341 0.2871341 0.3448070 :EIG00011: 0.3448070 0.3448070 0.6231614 1.8026976 1.9088503 :EIG00016: 1.9088503 1.9088503 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.269494 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7719 0.0301 0.0000 0.0000 0.0000 2.1097 5.6622 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: 0.0279 -0.8523 6.0141 -4.2686 0.5065 -0.0787 0.0038 -0.8298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2087 0.3111 0.2095 0.3207 7.2654 0.2023 0.0263 0.3082 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909635 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1303 0.0332 0.0085 0.0000 0.0000 0.0000 0.0136 0.0196 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: 1.6701 -0.8433 0.0066 -0.7598 0.0009 -2.5517 0.0010 -1.1327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0643 0.3545 4.1237 0.3260 0.0323 0.2770 0.0075 0.2248 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.019162 :SUM : SUM OF EIGENVALUES = -23.856288299 :XSUM : SUM OF EIGENVALUES = -29.915934040 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.716256229 Phidc= 585.044758959 Eimp-TrlogGimp= -273.170598527 Tr(Sigma*G)/2-Phidc= -306.32850273 = 70.3227664688 sum_i Sigma_oo(i)*n(i)/2= 283.821778781 *n/2= 286.304564774 :EORB -22.514731651 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487037907 Ry :2S 001: 2S -71.166009073 Ry :2PP001: 2P* -61.950482160 Ry :2P 001: 2P -60.665308504 Ry :3S 001: 3S -7.198967841 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657014482 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859273 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.729399 0.000000 19932.472666 19938.202065 :RTO002: 2 14.933448 0.000000 304.070639 319.004088 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8401218 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2680869 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9096353 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01784 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8350984 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2555081 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9093934 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0164090 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002234 :DIS : CHARGE DISTANCE ( 0.0164090 for atom 1 spin 1) 0.0083162 :BIG check (qbig,qrms,qtot) 0.547D-02 0.821D-02 0.832D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.135846882943415E-006 2 :PLANE: INTERSTITIAL TOTAL 4.11271 DISTAN 0.518D-01 % :CHARG: CLM CHARGE TOTAL 2.90897 DISTAN 0.849D-01 % :REDuction and DMIX in Broyd: 1.0835 0.2000 :INFO : Dynamic rescale 0.305D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Bounds 0.200D+00 0.200D+00 0.384D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.052 RED 0.819 PRED 0.013 NEXT 0.026 :INFO : DMIXM and Projections 0.200D+00 0.260D-01 :DIRP : |BROYD|= 0.238D-01 |PRATT|= 0.726D-02 ANGLE= 7.1 DEGREES :DIRB : |BROYD|= 0.517D-01 |PRATT|= 0.230D-01 ANGLE= 48.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8276283 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2615393 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9108324 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46105475 ------- NiO.scf0 -------- --------- :ITE111:111. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35515E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54517E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577275E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577275E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4691643E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4691643E-03 :DEN : DENSITY INTEGRAL = -1366.54697917 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42459 -2.42459 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51592 -2.42459 -1.09133 v5,v5c,v5x -3.51592 -2.42459 -1.09133 :VZERY:v0,v0c,v0x -0.81725 0.00000 -0.81725 v5,v5c,v5x -0.81725 0.00000 -0.81725 :VZERX:v0,v0c,v0x -0.81725 0.00000 -0.81725 v5,v5c,v5x -0.81725 0.00000 -0.81725 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2970 E(BOTTOM)= -4.357 E(TOP)= -4.237 1 2 160 LOCAL ORBITAL :E2_0001: E( 2)= 0.2540 E(BOTTOM)= -0.046 E(TOP)= 0.554 0 1 132 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)= -0.8179 E(BOTTOM)= -1.620 E(TOP)= -0.016 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2832087 -4.2832087 -4.2832087 -0.9392323 0.2694495 :EIG00006: 0.2694495 0.2694495 0.2884619 0.2884619 0.3433140 :EIG00011: 0.3433140 0.3433140 0.6219257 1.8009595 1.9078106 :EIG00016: 1.9078106 1.9078106 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.263202 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2364 6.2235 7.7659 0.0301 0.0000 0.0000 0.0000 2.1054 5.6605 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: 0.0279 -0.8532 6.0140 -4.2667 0.5627 -0.0718 0.0038 -0.8298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2085 0.3124 0.2094 0.3219 7.2032 0.2035 0.0263 0.3091 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910954 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1315 0.0333 0.0085 0.0000 0.0000 0.0000 0.0136 0.0197 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: 1.6702 -0.8448 0.0068 -0.7399 0.0009 -2.4619 0.0011 -1.0703 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0643 0.3554 4.1247 0.3271 0.0324 0.2772 0.0075 0.2262 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.015683 :SUM : SUM OF EIGENVALUES = -23.846224083 :XSUM : SUM OF EIGENVALUES = -29.900010654 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.716256229 Phidc= 585.044758959 Eimp-TrlogGimp= -273.170598527 Tr(Sigma*G)/2-Phidc= -306.32850273 = 70.3227664688 sum_i Sigma_oo(i)*n(i)/2= 283.821778781 *n/2= 286.304564774 :EORB -22.514731651 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.484820095 Ry :2S 001: 2S -71.163504117 Ry :2PP001: 2P* -61.948007836 Ry :2P 001: 2P -60.662831259 Ry :3S 001: 3S -7.196933339 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657905244 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859050 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.724368 0.000000 19932.454539 19938.178906 :RTO002: 2 14.932556 0.000000 304.070224 319.002780 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8416772 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2617929 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9109540 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01442 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8276283 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2615393 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9108324 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001750 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000978 :DIS : CHARGE DISTANCE ( 0.0001750 for atom 1 spin 1) 0.0001364 :BIG check (qbig,qrms,qtot) 0.583D-04 0.100D-03 0.136D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.739562817465145E-009 2 :PLANE: INTERSTITIAL TOTAL 4.09429 DISTAN 0.204D-02 % :CHARG: CLM CHARGE TOTAL 2.90919 DISTAN 0.169D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.290D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Bounds 0.400D+00 0.200D+00 0.116D+00 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 2.897 RED 0.022 PRED 0.026 NEXT 0.865 :INFO : DMIXM and Projections 0.116D+00 0.865D+00 :DIRP : |BROYD|= 0.372D-03 |PRATT|= 0.156D-03 ANGLE= 10.0 DEGREES :DIRB : |BROYD|= 0.689D-03 |PRATT|= 0.295D-03 ANGLE= 28.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8275147 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2616205 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9108648 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46160120 ------- NiO.scf0 -------- --------- :ITE112:112. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35512E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54514E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577208E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577208E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4691962E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4691962E-03 :DEN : DENSITY INTEGRAL = -1366.54697900 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42443 -2.42443 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51572 -2.42443 -1.09130 v5,v5c,v5x -3.51572 -2.42443 -1.09130 :VZERY:v0,v0c,v0x -0.81723 0.00000 -0.81723 v5,v5c,v5x -0.81723 0.00000 -0.81723 :VZERX:v0,v0c,v0x -0.81723 0.00000 -0.81723 v5,v5c,v5x -0.81723 0.00000 -0.81723 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2970 E(BOTTOM)= -4.357 E(TOP)= -4.237 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2540 E(BOTTOM)= -0.046 E(TOP)= 0.554 0 1 131 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)= -0.8179 E(BOTTOM)= -1.620 E(TOP)= -0.016 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2831982 -4.2831982 -4.2831982 -0.9392556 0.2694527 :EIG00006: 0.2694527 0.2694527 0.2884667 0.2884667 0.3432914 :EIG00011: 0.3432914 0.3432914 0.6219033 1.8009287 1.9077892 :EIG00016: 1.9077892 1.9077892 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.246875 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2364 6.2235 7.7495 0.0301 0.0000 0.0000 0.0000 2.1190 5.6305 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: 0.0911 -0.2818 6.0253 -4.2587 0.0390 -0.6924 0.0047 -0.6774 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1453 0.1112 0.1982 0.1199 7.7105 0.3221 0.0254 0.1703 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911928 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7347 4.1322 0.0333 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6740 -0.8429 0.3116 -0.0406 0.0012 -1.9461 0.0004 -3.1140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0607 0.2620 3.8207 0.1686 0.0322 0.2974 0.0081 0.3053 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999306 :SUM : SUM OF EIGENVALUES = -23.850128686 :XSUM : SUM OF EIGENVALUES = -29.923002112 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.549791315 Phidc= 584.883836527 Eimp-TrlogGimp= -272.852155995 Tr(Sigma*G)/2-Phidc= -306.334045212 = 70.3049359787 sum_i Sigma_oo(i)*n(i)/2= 283.669684429 *n/2= 286.153240654 :EORB -22.515139016 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.484815279 Ry :2S 001: 2S -71.163492979 Ry :2PP001: 2P* -61.947997515 Ry :2P 001: 2P -60.662820858 Ry :3S 001: 3S -7.196921713 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657920601 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859047 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.725106 0.000000 19932.454484 19938.179589 :RTO002: 2 14.935564 0.000000 304.070224 319.005788 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8404653 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2454652 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9119284 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99786 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8275147 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2616205 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9108648 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0209232 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011835 :DIS : CHARGE DISTANCE ( 0.0209232 for atom 1 spin 1) 0.0110533 :BIG check (qbig,qrms,qtot) 0.697D-02 0.105D-01 0.111D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.655503056797642E-006 2 :PLANE: INTERSTITIAL TOTAL 4.09396 DISTAN 0.629D-01 % :CHARG: CLM CHARGE TOTAL 2.90919 DISTAN 0.116D+00 % :REDuction and DMIX in Broyd: 1.0781 0.2000 :INFO : Dynamic rescale 0.291D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Bounds 0.578D-01 0.200D+00 0.711D+01 0.578D-01 :DIRM : MEMORY 8/8 RESCALE 2.910 RED 9.999 PRED 0.865 NEXT 0.014 :INFO : DMIXM and Projections 0.578D-01 0.141D-01 :DIRP : |BROYD|= 0.252D-03 |PRATT|= 0.242D-02 ANGLE= 165.3 DEGREES :DIRB : |BROYD|= 0.798D-03 |PRATT|= 0.892D-02 ANGLE= 138.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8274290 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2616989 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9108720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46582631 ------- NiO.scf0 -------- --------- :ITE113:113. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35510E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54511E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577209E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577209E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4691726E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4691726E-03 :DEN : DENSITY INTEGRAL = -1366.54783240 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42432 -2.42432 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51560 -2.42432 -1.09128 v5,v5c,v5x -3.51560 -2.42432 -1.09128 :VZERY:v0,v0c,v0x -0.81722 0.00000 -0.81722 v5,v5c,v5x -0.81722 0.00000 -0.81722 :VZERX:v0,v0c,v0x -0.81722 0.00000 -0.81722 v5,v5c,v5x -0.81722 0.00000 -0.81722 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2970 E(BOTTOM)= -4.357 E(TOP)= -4.237 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.2540 E(BOTTOM)= -0.046 E(TOP)= 0.554 0 1 133 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)= -0.8179 E(BOTTOM)= -1.620 E(TOP)= -0.016 1 2 175 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2831614 -4.2831614 -4.2831614 -0.9392739 0.2694794 :EIG00006: 0.2694794 0.2694794 0.2884940 0.2884940 0.3432727 :EIG00011: 0.3432727 0.3432727 0.6218913 1.8009118 1.9077814 :EIG00016: 1.9077814 1.9077814 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.246810 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2364 6.2235 7.7494 0.0301 0.0000 0.0000 0.0000 2.1190 5.6305 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: 0.0911 -0.2818 6.0253 -4.2586 0.0390 -0.6925 0.0047 -0.6774 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1453 0.1111 0.1982 0.1199 7.7105 0.3222 0.0254 0.1703 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911958 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7347 4.1323 0.0333 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6740 -0.8429 0.3116 -0.0406 0.0012 -1.9462 0.0004 -3.1139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0607 0.2620 3.8207 0.1686 0.0322 0.2974 0.0081 0.3053 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999231 :SUM : SUM OF EIGENVALUES = -23.849840791 :XSUM : SUM OF EIGENVALUES = -29.922518219 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.549791315 Phidc= 584.883836527 Eimp-TrlogGimp= -272.852155995 Tr(Sigma*G)/2-Phidc= -306.334045212 = 70.3049359787 sum_i Sigma_oo(i)*n(i)/2= 283.669684429 *n/2= 286.153240654 :EORB -22.515139016 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.484767301 Ry :2S 001: 2S -71.163443208 Ry :2PP001: 2P* -61.947947826 Ry :2P 001: 2P -60.662771164 Ry :3S 001: 3S -7.196883176 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657932751 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859044 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.724997 0.000000 19932.454105 19938.179102 :RTO002: 2 14.935588 0.000000 304.070216 319.005804 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8404828 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2454003 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9119579 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99784 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8274290 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2616989 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9108720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0211451 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011998 :DIS : CHARGE DISTANCE ( 0.0211451 for atom 1 spin 1) 0.0111724 :BIG check (qbig,qrms,qtot) 0.705D-02 0.106D-01 0.112D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.680726096969760E-006 2 :PLANE: INTERSTITIAL TOTAL 4.09378 DISTAN 0.633D-01 % :CHARG: CLM CHARGE TOTAL 2.90920 DISTAN 0.117D+00 % :REDuction and DMIX in Broyd: 1.0779 0.2000 :INFO : Dynamic rescale 0.292D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Bounds 0.573D-01 0.200D+00 0.125D+02 0.573D-01 :DIRM : MEMORY 8/8 RESCALE 2.925 RED 1.010 PRED 0.014 NEXT 0.008 :INFO : DMIXM and Projections 0.573D-01 0.798D-02 :DIRP : |BROYD|= 0.117D-02 |PRATT|= 0.242D-02 ANGLE= 19.0 DEGREES :DIRB : |BROYD|= 0.417D-02 |PRATT|= 0.892D-02 ANGLE= 43.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8278245 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2613218 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9108537 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46584539 ------- NiO.scf0 -------- --------- :ITE114:114. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35517E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54523E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577158E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577158E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4693464E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4693464E-03 :DEN : DENSITY INTEGRAL = -1366.54327941 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42478 -2.42478 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51616 -2.42478 -1.09138 v5,v5c,v5x -3.51616 -2.42478 -1.09138 :VZERY:v0,v0c,v0x -0.81727 0.00000 -0.81727 v5,v5c,v5x -0.81727 0.00000 -0.81727 :VZERX:v0,v0c,v0x -0.81727 0.00000 -0.81727 v5,v5c,v5x -0.81727 0.00000 -0.81727 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2971 E(BOTTOM)= -4.357 E(TOP)= -4.237 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2539 E(BOTTOM)= -0.046 E(TOP)= 0.554 0 1 129 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)= -0.8178 E(BOTTOM)= -1.619 E(TOP)= -0.016 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2833533 -4.2833533 -4.2833533 -0.9391886 0.2693375 :EIG00006: 0.2693375 0.2693375 0.2883498 0.2883498 0.3433609 :EIG00011: 0.3433609 0.3433609 0.6219428 1.8009841 1.9078112 :EIG00016: 1.9078112 1.9078112 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.247513 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2365 6.2235 7.7501 0.0301 0.0000 0.0000 0.0000 2.1194 5.6307 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: 0.0911 -0.2817 6.0254 -4.2588 0.0390 -0.6924 0.0047 -0.6774 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1453 0.1112 0.1982 0.1199 7.7111 0.3220 0.0254 0.1703 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911791 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7347 4.1321 0.0333 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6740 -0.8428 0.3116 -0.0405 0.0012 -1.9460 0.0004 -3.1138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0607 0.2619 3.8206 0.1686 0.0322 0.2973 0.0081 0.3052 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999636 :SUM : SUM OF EIGENVALUES = -23.851427794 :XSUM : SUM OF EIGENVALUES = -29.925208290 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.549791315 Phidc= 584.883836527 Eimp-TrlogGimp= -272.852155995 Tr(Sigma*G)/2-Phidc= -306.334045212 = 70.3049359787 sum_i Sigma_oo(i)*n(i)/2= 283.669684429 *n/2= 286.153240654 :EORB -22.515139016 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.485017319 Ry :2S 001: 2S -71.163701614 Ry :2PP001: 2P* -61.948205922 Ry :2P 001: 2P -60.663029278 Ry :3S 001: 3S -7.197083836 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657875605 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859061 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.725585 0.000000 19932.456029 19938.181614 :RTO002: 2 14.935260 0.000000 304.070257 319.005517 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8404033 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2461037 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9117911 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99830 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8278245 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2613218 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9108537 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0195714 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010884 :DIS : CHARGE DISTANCE ( 0.0195714 for atom 1 spin 1) 0.0103299 :BIG check (qbig,qrms,qtot) 0.652D-02 0.980D-02 0.103D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.495747982764071E-006 2 :PLANE: INTERSTITIAL TOTAL 4.09455 DISTAN 0.597D-01 % :CHARG: CLM CHARGE TOTAL 2.90918 DISTAN 0.109D+00 % :REDuction and DMIX in Broyd: 1.0796 0.2000 :INFO : Dynamic rescale 0.294D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Bounds 0.615D-01 0.200D+00 0.115D+02 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 2.938 RED 0.932 PRED 0.008 NEXT 0.009 :INFO : DMIXM and Projections 0.615D-01 0.867D-02 :DIRP : |BROYD|= 0.104D-02 |PRATT|= 0.246D-02 ANGLE= 176.7 DEGREES :DIRB : |BROYD|= 0.222D-02 |PRATT|= 0.893D-02 ANGLE= 133.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8274872 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2615924 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9109204 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46573192 ------- NiO.scf0 -------- --------- :ITE115:115. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35510E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54513E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577044E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577044E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4693845E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4693845E-03 :DEN : DENSITY INTEGRAL = -1366.54482985 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42432 -2.42432 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51562 -2.42432 -1.09129 v5,v5c,v5x -3.51562 -2.42432 -1.09129 :VZERY:v0,v0c,v0x -0.81722 0.00000 -0.81722 v5,v5c,v5x -0.81722 0.00000 -0.81722 :VZERX:v0,v0c,v0x -0.81722 0.00000 -0.81722 v5,v5c,v5x -0.81722 0.00000 -0.81722 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2971 E(BOTTOM)= -4.357 E(TOP)= -4.237 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2539 E(BOTTOM)= -0.046 E(TOP)= 0.554 0 1 134 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)= -0.8179 E(BOTTOM)= -1.620 E(TOP)= -0.016 1 2 176 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2832706 -4.2832706 -4.2832706 -0.9392582 0.2693899 :EIG00006: 0.2693899 0.2693899 0.2884064 0.2884064 0.3432919 :EIG00011: 0.3432919 0.3432919 0.6218852 1.8009039 1.9077625 :EIG00016: 1.9077625 1.9077625 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.247279 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2365 6.2235 7.7499 0.0301 0.0000 0.0000 0.0000 2.1193 5.6306 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: 0.0911 -0.2818 6.0254 -4.2587 0.0390 -0.6924 0.0047 -0.6774 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1453 0.1111 0.1982 0.1198 7.7109 0.3221 0.0254 0.1703 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911867 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7347 4.1322 0.0333 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6740 -0.8429 0.3116 -0.0406 0.0012 -1.9461 0.0004 -3.1139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0607 0.2619 3.8206 0.1685 0.0322 0.2973 0.0081 0.3052 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999489 :SUM : SUM OF EIGENVALUES = -23.851037506 :XSUM : SUM OF EIGENVALUES = -29.924600640 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.549791315 Phidc= 584.883836527 Eimp-TrlogGimp= -272.852155995 Tr(Sigma*G)/2-Phidc= -306.334045212 = 70.3049359787 sum_i Sigma_oo(i)*n(i)/2= 283.669684429 *n/2= 286.153240654 :EORB -22.515139016 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.484921365 Ry :2S 001: 2S -71.163593123 Ry :2PP001: 2P* -61.948098757 Ry :2P 001: 2P -60.662921986 Ry :3S 001: 3S -7.196996237 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657920258 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859051 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.725360 0.000000 19932.455227 19938.180587 :RTO002: 2 14.935381 0.000000 304.070242 319.005623 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8404719 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2458695 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9118667 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99821 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8274872 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2615924 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9109204 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0202211 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011044 :DIS : CHARGE DISTANCE ( 0.0202211 for atom 1 spin 1) 0.0106628 :BIG check (qbig,qrms,qtot) 0.674D-02 0.101D-01 0.107D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.598817708417164E-006 2 :PLANE: INTERSTITIAL TOTAL 4.09370 DISTAN 0.618D-01 % :CHARG: CLM CHARGE TOTAL 2.90919 DISTAN 0.112D+00 % :REDuction and DMIX in Broyd: 1.0789 0.2000 :INFO : Dynamic rescale 0.295D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Bounds 0.597D-01 0.200D+00 0.171D+02 0.597D-01 :DIRM : MEMORY 8/8 RESCALE 2.950 RED 1.030 PRED 0.009 NEXT 0.006 :INFO : DMIXM and Projections 0.597D-01 0.585D-02 :DIRP : |BROYD|= 0.133D-02 |PRATT|= 0.248D-02 ANGLE= 170.4 DEGREES :DIRB : |BROYD|= 0.251D-02 |PRATT|= 0.893D-02 ANGLE= 116.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8270811 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2618936 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9110254 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46575380 ------- NiO.scf0 -------- --------- :ITE116:116. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35500E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54501E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576755E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576755E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4696191E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4696191E-03 :DEN : DENSITY INTEGRAL = -1366.54563836 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42372 -2.42372 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51491 -2.42372 -1.09119 v5,v5c,v5x -3.51491 -2.42372 -1.09119 :VZERY:v0,v0c,v0x -0.81716 0.00000 -0.81716 v5,v5c,v5x -0.81716 0.00000 -0.81716 :VZERX:v0,v0c,v0x -0.81716 0.00000 -0.81716 v5,v5c,v5x -0.81716 0.00000 -0.81716 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2970 E(BOTTOM)= -4.357 E(TOP)= -4.237 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2540 E(BOTTOM)= -0.046 E(TOP)= 0.554 0 1 133 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)= -0.8180 E(BOTTOM)= -1.620 E(TOP)= -0.016 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2832088 -4.2832088 -4.2832088 -0.9393460 0.2694197 :EIG00006: 0.2694197 0.2694197 0.2884440 0.2884440 0.3432055 :EIG00011: 0.3432055 0.3432055 0.6218047 1.8007935 1.9076900 :EIG00016: 1.9076900 1.9076900 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.246744 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2364 6.2235 7.7494 0.0301 0.0000 0.0000 0.0000 2.1190 5.6303 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: 0.0911 -0.2819 6.0254 -4.2587 0.0390 -0.6925 0.0047 -0.6775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1453 0.1111 0.1982 0.1198 7.7104 0.3221 0.0254 0.1703 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911920 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7347 4.1322 0.0333 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6740 -0.8430 0.3116 -0.0407 0.0012 -1.9462 0.0004 -3.1140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0607 0.2619 3.8207 0.1685 0.0322 0.2973 0.0081 0.3052 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999398 :SUM : SUM OF EIGENVALUES = -23.851074043 :XSUM : SUM OF EIGENVALUES = -29.924751246 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.549791315 Phidc= 584.883836527 Eimp-TrlogGimp= -272.852155995 Tr(Sigma*G)/2-Phidc= -306.334045212 = 70.3049359787 sum_i Sigma_oo(i)*n(i)/2= 283.669684429 *n/2= 286.153240654 :EORB -22.515139016 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.484845047 Ry :2S 001: 2S -71.163504596 Ry :2PP001: 2P* -61.948011443 Ry :2P 001: 2P -60.662834559 Ry :3S 001: 3S -7.196929506 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657989645 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859041 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.725181 0.000000 19932.454417 19938.179597 :RTO002: 2 14.935387 0.000000 304.070246 319.005633 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8405512 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2453339 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9119203 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99781 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8270811 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2618936 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9110254 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0213096 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011018 :DIS : CHARGE DISTANCE ( 0.0213096 for atom 1 spin 1) 0.0112057 :BIG check (qbig,qrms,qtot) 0.710D-02 0.107D-01 0.112D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.791501235454112E-006 2 :PLANE: INTERSTITIAL TOTAL 4.09254 DISTAN 0.654D-01 % :CHARG: CLM CHARGE TOTAL 2.90919 DISTAN 0.117D+00 % :REDuction and DMIX in Broyd: 1.0778 0.2000 :INFO : Dynamic rescale 0.296D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Bounds 0.570D-01 0.200D+00 0.141D+02 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 2.962 RED 1.046 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.570D-01 0.711D-02 :DIRP : |BROYD|= 0.502D-02 |PRATT|= 0.252D-02 ANGLE= 7.3 DEGREES :DIRB : |BROYD|= 0.125D-01 |PRATT|= 0.893D-02 ANGLE= 45.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8287135 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2605462 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9107403 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46575013 ------- NiO.scf0 -------- --------- :ITE117:117. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35534E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54551E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577008E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577008E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4698441E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4698441E-03 :DEN : DENSITY INTEGRAL = -1366.53642486 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42584 -2.42584 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51747 -2.42584 -1.09163 v5,v5c,v5x -3.51747 -2.42584 -1.09163 :VZERY:v0,v0c,v0x -0.81739 0.00000 -0.81739 v5,v5c,v5x -0.81739 0.00000 -0.81739 :VZERX:v0,v0c,v0x -0.81739 0.00000 -0.81739 v5,v5c,v5x -0.81739 0.00000 -0.81739 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2975 E(BOTTOM)= -4.357 E(TOP)= -4.238 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2536 E(BOTTOM)= -0.046 E(TOP)= 0.554 0 1 132 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)= -0.8176 E(BOTTOM)= -1.619 E(TOP)= -0.016 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2836701 -4.2836701 -4.2836701 -0.9390196 0.2691106 :EIG00006: 0.2691106 0.2691106 0.2881212 0.2881212 0.3435291 :EIG00011: 0.3435291 0.3435291 0.6220621 1.8011565 1.9079011 :EIG00016: 1.9079011 1.9079011 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.248260 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2365 6.2235 7.7508 0.0301 0.0000 0.0000 0.0000 2.1201 5.6307 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: 0.0894 -0.2872 6.0246 -4.2597 0.0388 -0.6958 0.0046 -0.6808 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1471 0.1099 0.1990 0.1195 7.7120 0.3218 0.0255 0.1702 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911618 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7347 4.1320 0.0333 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6740 -0.8427 0.3005 -0.0419 0.0011 -1.9960 0.0004 -3.1281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0607 0.2619 3.8315 0.1681 0.0322 0.2969 0.0081 0.3050 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000266 :SUM : SUM OF EIGENVALUES = -23.853804795 :XSUM : SUM OF EIGENVALUES = -29.929171485 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.549791315 Phidc= 584.883836527 Eimp-TrlogGimp= -272.852155995 Tr(Sigma*G)/2-Phidc= -306.334045212 = 70.3049359787 sum_i Sigma_oo(i)*n(i)/2= 283.669684429 *n/2= 286.153240654 :EORB -22.515139016 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.485364147 Ry :2S 001: 2S -71.164092271 Ry :2PP001: 2P* -61.948591558 Ry :2P 001: 2P -60.663415401 Ry :3S 001: 3S -7.197416193 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657810615 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859091 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.726403 0.000000 19932.458425 19938.184828 :RTO002: 2 14.935641 0.000000 304.070360 319.006001 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8402126 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2468505 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9116178 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99868 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8287135 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2605462 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9107403 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0174796 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011518 :DIS : CHARGE DISTANCE ( 0.0174796 for atom 1 spin 1) 0.0093157 :BIG check (qbig,qrms,qtot) 0.583D-02 0.876D-02 0.932D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.223583988473773E-006 2 :PLANE: INTERSTITIAL TOTAL 4.09641 DISTAN 0.540D-01 % :CHARG: CLM CHARGE TOTAL 2.90913 DISTAN 0.969D-01 % :REDuction and DMIX in Broyd: 1.0815 0.2000 :INFO : Dynamic rescale 0.297D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Bounds 0.688D-01 0.200D+00 0.223D+02 0.688D-01 :DIRM : MEMORY 8/8 RESCALE 2.974 RED 0.829 PRED 0.007 NEXT 0.004 :INFO : DMIXM and Projections 0.688D-01 0.448D-02 :DIRP : |BROYD|= 0.161D-02 |PRATT|= 0.252D-02 ANGLE= 168.8 DEGREES :DIRB : |BROYD|= 0.460D-02 |PRATT|= 0.893D-02 ANGLE= 134.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8281902 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2609904 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9108193 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46557984 ------- NiO.scf0 -------- --------- :ITE118:118. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35523E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54535E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577000E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577000E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4696762E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4696762E-03 :DEN : DENSITY INTEGRAL = -1366.53992288 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42519 -2.42519 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51667 -2.42519 -1.09149 v5,v5c,v5x -3.51667 -2.42519 -1.09149 :VZERY:v0,v0c,v0x -0.81732 0.00000 -0.81732 v5,v5c,v5x -0.81732 0.00000 -0.81732 :VZERX:v0,v0c,v0x -0.81732 0.00000 -0.81732 v5,v5c,v5x -0.81732 0.00000 -0.81732 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2973 E(BOTTOM)= -4.357 E(TOP)= -4.237 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.2538 E(BOTTOM)= -0.046 E(TOP)= 0.554 0 1 129 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)= -0.8177 E(BOTTOM)= -1.619 E(TOP)= -0.016 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2835030 -4.2835030 -4.2835030 -0.9391223 0.2692266 :EIG00006: 0.2692266 0.2692266 0.2882402 0.2882402 0.3434270 :EIG00011: 0.3434270 0.3434270 0.6219852 1.8010470 1.9078404 :EIG00016: 1.9078404 1.9078404 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.247884 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2365 6.2235 7.7504 0.0301 0.0000 0.0000 0.0000 2.1198 5.6307 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: 0.0894 -0.2872 6.0246 -4.2595 0.0388 -0.6959 0.0046 -0.6809 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1471 0.1098 0.1990 0.1194 7.7117 0.3219 0.0255 0.1702 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7347 4.1321 0.0333 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6740 -0.8428 0.3005 -0.0420 0.0011 -1.9961 0.0004 -3.1281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0607 0.2619 3.8316 0.1681 0.0322 0.2970 0.0081 0.3050 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999943 :SUM : SUM OF EIGENVALUES = -23.852672698 :XSUM : SUM OF EIGENVALUES = -29.927307182 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.549791315 Phidc= 584.883836527 Eimp-TrlogGimp= -272.852155995 Tr(Sigma*G)/2-Phidc= -306.334045212 = 70.3049359787 sum_i Sigma_oo(i)*n(i)/2= 283.669684429 *n/2= 286.153240654 :EORB -22.515139016 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.485176748 Ry :2S 001: 2S -71.163881871 Ry :2PP001: 2P* -61.948383711 Ry :2P 001: 2P -60.663207308 Ry :3S 001: 3S -7.197240433 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657860216 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859074 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.725964 0.000000 19932.457045 19938.183010 :RTO002: 2 14.935607 0.000000 304.070312 319.005918 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8403229 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2464743 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9117312 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99853 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8281902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2609904 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9108193 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0185959 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011431 :DIS : CHARGE DISTANCE ( 0.0185959 for atom 1 spin 1) 0.0098695 :BIG check (qbig,qrms,qtot) 0.620D-02 0.932D-02 0.987D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.368952205431592E-006 2 :PLANE: INTERSTITIAL TOTAL 4.09524 DISTAN 0.571D-01 % :CHARG: CLM CHARGE TOTAL 2.90915 DISTAN 0.103D+00 % :REDuction and DMIX in Broyd: 1.0805 0.2000 :INFO : Dynamic rescale 0.299D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Bounds 0.648D-01 0.200D+00 0.241D+02 0.648D-01 :DIRM : MEMORY 8/8 RESCALE 2.988 RED 1.062 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.648D-01 0.415D-02 :DIRP : |BROYD|= 0.192D-03 |PRATT|= 0.253D-02 ANGLE= 9.8 DEGREES :DIRB : |BROYD|= 0.528D-03 |PRATT|= 0.894D-02 ANGLE= 43.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8282538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2609358 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9108103 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46564978 ------- NiO.scf0 -------- --------- :ITE119:119. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35525E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54537E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577003E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577003E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4696880E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4696880E-03 :DEN : DENSITY INTEGRAL = -1366.53945986 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42527 -2.42527 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51677 -2.42527 -1.09151 v5,v5c,v5x -3.51677 -2.42527 -1.09151 :VZERY:v0,v0c,v0x -0.81733 0.00000 -0.81733 v5,v5c,v5x -0.81733 0.00000 -0.81733 :VZERX:v0,v0c,v0x -0.81733 0.00000 -0.81733 v5,v5c,v5x -0.81733 0.00000 -0.81733 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2973 E(BOTTOM)= -4.357 E(TOP)= -4.237 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.2537 E(BOTTOM)= -0.046 E(TOP)= 0.554 0 1 133 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)= -0.8177 E(BOTTOM)= -1.619 E(TOP)= -0.016 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2835245 -4.2835245 -4.2835245 -0.9391096 0.2692116 :EIG00006: 0.2692116 0.2692116 0.2882246 0.2882246 0.3434396 :EIG00011: 0.3434396 0.3434396 0.6219945 1.8010604 1.9078476 :EIG00016: 1.9078476 1.9078476 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.247804 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2365 6.2235 7.7504 0.0301 0.0000 0.0000 0.0000 2.1198 5.6306 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: 0.0894 -0.2872 6.0246 -4.2595 0.0388 -0.6959 0.0046 -0.6808 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1471 0.1098 0.1990 0.1194 7.7116 0.3219 0.0255 0.1702 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911700 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7347 4.1320 0.0333 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6740 -0.8428 0.3005 -0.0420 0.0011 -1.9961 0.0004 -3.1281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0607 0.2619 3.8316 0.1681 0.0322 0.2970 0.0081 0.3050 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999984 :SUM : SUM OF EIGENVALUES = -23.852825925 :XSUM : SUM OF EIGENVALUES = -29.927559260 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.549791315 Phidc= 584.883836527 Eimp-TrlogGimp= -272.852155995 Tr(Sigma*G)/2-Phidc= -306.334045212 = 70.3049359787 sum_i Sigma_oo(i)*n(i)/2= 283.669684429 *n/2= 286.153240654 :EORB -22.515139016 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.485201716 Ry :2S 001: 2S -71.163909639 Ry :2PP001: 2P* -61.948411190 Ry :2P 001: 2P -60.663234814 Ry :3S 001: 3S -7.197263100 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657853512 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859076 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.726019 0.000000 19932.457233 19938.183252 :RTO002: 2 14.935460 0.000000 304.070317 319.005777 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8403091 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2463946 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9116998 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99840 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8282538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2609358 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9108103 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0186430 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011222 :DIS : CHARGE DISTANCE ( 0.0186430 for atom 1 spin 1) 0.0098826 :BIG check (qbig,qrms,qtot) 0.621D-02 0.934D-02 0.988D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.377035049237995E-006 2 :PLANE: INTERSTITIAL TOTAL 4.09538 DISTAN 0.573D-01 % :CHARG: CLM CHARGE TOTAL 2.90915 DISTAN 0.103D+00 % :REDuction and DMIX in Broyd: 1.0804 0.2000 :INFO : Dynamic rescale 0.300D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Bounds 0.647D-01 0.200D+00 0.137D+02 0.647D-01 :DIRM : MEMORY 8/8 RESCALE 3.003 RED 1.001 PRED 0.004 NEXT 0.007 :INFO : DMIXM and Projections 0.647D-01 0.732D-02 :DIRP : |BROYD|= 0.487D-02 |PRATT|= 0.254D-02 ANGLE= 6.1 DEGREES :DIRB : |BROYD|= 0.118D-01 |PRATT|= 0.894D-02 ANGLE= 44.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8298175 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2596517 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9105308 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46564237 ------- NiO.scf0 -------- --------- :ITE120:120. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35557E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54584E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577284E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577284E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4698890E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4698890E-03 :DEN : DENSITY INTEGRAL = -1366.53086394 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42732 -2.42732 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51924 -2.42732 -1.09192 v5,v5c,v5x -3.51924 -2.42732 -1.09192 :VZERY:v0,v0c,v0x -0.81755 0.00000 -0.81755 v5,v5c,v5x -0.81755 0.00000 -0.81755 :VZERX:v0,v0c,v0x -0.81755 0.00000 -0.81755 v5,v5c,v5x -0.81755 0.00000 -0.81755 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2977 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.2534 E(BOTTOM)= -0.046 E(TOP)= 0.553 0 1 130 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)= -0.8174 E(BOTTOM)= -1.619 E(TOP)= -0.016 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2839586 -4.2839586 -4.2839586 -0.9387958 0.2689225 :EIG00006: 0.2689225 0.2689225 0.2879216 0.2879216 0.3437505 :EIG00011: 0.3437505 0.3437505 0.6222441 1.8014123 1.9080536 :EIG00016: 1.9080536 1.9080536 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.249182 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2365 6.2236 7.7517 0.0301 0.0000 0.0000 0.0000 2.1207 5.6309 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: 0.0894 -0.2870 6.0246 -4.2600 0.0388 -0.6956 0.0046 -0.6806 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1471 0.1100 0.1990 0.1196 7.7129 0.3217 0.0255 0.1703 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911430 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7347 4.1318 0.0333 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6740 -0.8424 0.3005 -0.0418 0.0011 -1.9955 0.0004 -3.1277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0607 0.2619 3.8313 0.1683 0.0322 0.2968 0.0081 0.3048 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000795 :SUM : SUM OF EIGENVALUES = -23.855337481 :XSUM : SUM OF EIGENVALUES = -29.931609375 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.549791315 Phidc= 584.883836527 Eimp-TrlogGimp= -272.852155995 Tr(Sigma*G)/2-Phidc= -306.334045212 = 70.3049359787 sum_i Sigma_oo(i)*n(i)/2= 283.669684429 *n/2= 286.153240654 :EORB -22.515139016 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.485688711 Ry :2S 001: 2S -71.164463919 Ry :2PP001: 2P* -61.948958074 Ry :2P 001: 2P -60.663782409 Ry :3S 001: 3S -7.197721424 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657677141 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859124 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.727166 0.000000 19932.461016 19938.188182 :RTO002: 2 14.935876 0.000000 304.070420 319.006295 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8399842 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2477735 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9114299 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99919 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8298175 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2596517 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9105308 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0151005 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011888 :DIS : CHARGE DISTANCE ( 0.0151005 for atom 1 spin 1) 0.0081447 :BIG check (qbig,qrms,qtot) 0.503D-02 0.757D-02 0.814D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.126904348290143E-007 2 :PLANE: INTERSTITIAL TOTAL 4.09912 DISTAN 0.466D-01 % :CHARG: CLM CHARGE TOTAL 2.90910 DISTAN 0.848D-01 % :REDuction and DMIX in Broyd: 1.0838 0.2000 :INFO : Dynamic rescale 0.319D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Bounds 0.787D-01 0.200D+00 0.884D+00 0.787D-01 :DIRM : MEMORY 8/8 RESCALE 3.193 RED 0.822 PRED 0.007 NEXT 0.113 :INFO : DMIXM and Projections 0.787D-01 0.113D+00 :DIRP : |BROYD|= 0.227D-01 |PRATT|= 0.268D-02 ANGLE= 11.9 DEGREES :DIRB : |BROYD|= 0.646D-01 |PRATT|= 0.899D-02 ANGLE= 44.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8366900 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2536997 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9096103 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46548861 ------- NiO.scf0 -------- --------- :ITE121:121. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35691E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54797E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577109E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577109E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4728966E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4728966E-03 :DEN : DENSITY INTEGRAL = -1366.48231799 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43582 -2.43582 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52965 -2.43582 -1.09383 v5,v5c,v5x -3.52965 -2.43582 -1.09383 :VZERY:v0,v0c,v0x -0.81850 0.00000 -0.81850 v5,v5c,v5x -0.81850 0.00000 -0.81850 :VZERX:v0,v0c,v0x -0.81850 0.00000 -0.81850 v5,v5c,v5x -0.81850 0.00000 -0.81850 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3000 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2517 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 134 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)= -0.8159 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 177 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2862763 -4.2862763 -4.2862763 -0.9373999 0.2672906 :EIG00006: 0.2672906 0.2672906 0.2862599 0.2862599 0.3451514 :EIG00011: 0.3451514 0.3451514 0.6232559 1.8028297 1.9088281 :EIG00016: 1.9088281 1.9088281 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.256875 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7590 0.0301 0.0000 0.0000 0.0000 2.1261 5.6329 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: 0.0868 -0.2947 6.0230 -4.2634 0.0385 -0.7017 0.0045 -0.6949 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1500 0.1084 0.2007 0.1193 7.7205 0.3203 0.0256 0.1698 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909803 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1304 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6735 -0.8412 0.2767 -0.0444 0.0011 -2.0959 0.0004 -3.1580 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0611 0.2603 3.8537 0.1678 0.0321 0.2955 0.0081 0.3034 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.005328 :SUM : SUM OF EIGENVALUES = -23.871346513 :XSUM : SUM OF EIGENVALUES = -29.958097546 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.549791315 Phidc= 584.883836527 Eimp-TrlogGimp= -272.852155995 Tr(Sigma*G)/2-Phidc= -306.334045212 = 70.3049359787 sum_i Sigma_oo(i)*n(i)/2= 283.669684429 *n/2= 286.153240654 :EORB -22.515139016 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488277716 Ry :2S 001: 2S -71.167367968 Ry :2PP001: 2P* -61.951827149 Ry :2P 001: 2P -60.666654853 Ry :3S 001: 3S -7.200156544 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656898412 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859355 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733813 0.000000 19932.479670 19938.213483 :RTO002: 2 14.936309 0.000000 304.070979 319.007288 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8385976 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2554682 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9098028 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00387 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8366900 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2536997 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9096103 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034946 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011532 :DIS : CHARGE DISTANCE ( 0.0034946 for atom 1 spin 1) 0.0023239 :BIG check (qbig,qrms,qtot) 0.116D-02 0.184D-02 0.232D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.051943632100370E-008 2 :PLANE: INTERSTITIAL TOTAL 4.11433 DISTAN 0.499D-02 % :CHARG: CLM CHARGE TOTAL 2.90879 DISTAN 0.186D-01 % :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.329D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Bounds 0.157D+00 0.200D+00 0.193D+00 0.157D+00 :DIRM : MEMORY 8/8 RESCALE 3.286 RED 0.212 PRED 0.113 NEXT 0.519 :INFO : DMIXM and Projections 0.157D+00 0.519D+00 :DIRP : |BROYD|= 0.387D-02 |PRATT|= 0.592D-03 ANGLE= 19.6 DEGREES :DIRB : |BROYD|= 0.827D-02 |PRATT|= 0.381D-02 ANGLE= 61.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.157 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8354562 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2546636 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9098803 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46447851 ------- NiO.scf0 -------- --------- :ITE122:122. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35666E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54762E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576912E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576912E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4733777E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4733777E-03 :DEN : DENSITY INTEGRAL = -1366.49206476 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43424 -2.43424 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52779 -2.43424 -1.09355 v5,v5c,v5x -3.52779 -2.43424 -1.09355 :VZERY:v0,v0c,v0x -0.81833 0.00000 -0.81833 v5,v5c,v5x -0.81833 0.00000 -0.81833 :VZERX:v0,v0c,v0x -0.81833 0.00000 -0.81833 v5,v5c,v5x -0.81833 0.00000 -0.81833 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2996 E(BOTTOM)= -4.359 E(TOP)= -4.240 1 2 157 LOCAL ORBITAL :E2_0001: E( 2)= 0.2519 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 133 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)= -0.8160 E(BOTTOM)= -1.618 E(TOP)= -0.014 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2858806 -4.2858806 -4.2858806 -0.9375714 0.2675614 :EIG00006: 0.2675614 0.2675614 0.2865485 0.2865485 0.3449957 :EIG00011: 0.3449957 0.3449957 0.6231060 1.8025710 1.9086964 :EIG00016: 1.9086964 1.9086964 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255197 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7574 0.0301 0.0000 0.0000 0.0000 2.1059 5.6514 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: 0.0280 -0.8495 6.0141 -4.2693 0.5050 -0.0789 0.0038 -0.8292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2087 0.3106 0.2096 0.3200 7.2524 0.2021 0.0263 0.3079 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909270 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1302 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6700 -0.8431 0.0071 -0.7072 0.0009 -2.5929 0.0010 -1.1537 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0643 0.3537 4.1230 0.3255 0.0323 0.2763 0.0075 0.2245 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.003963 :SUM : SUM OF EIGENVALUES = -23.869425738 :XSUM : SUM OF EIGENVALUES = -29.941555546 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.64504455 Phidc= 584.674466006 Eimp-TrlogGimp= -272.707255781 Tr(Sigma*G)/2-Phidc= -306.029421456 = 70.3153685321 sum_i Sigma_oo(i)*n(i)/2= 283.757073924 *n/2= 286.093253643 :EORB -22.4927495808 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487772232 Ry :2S 001: 2S -71.166820614 Ry :2PP001: 2P* -61.951283271 Ry :2P 001: 2P -60.666110662 Ry :3S 001: 3S -7.199739338 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656829577 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859314 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732738 0.000000 19932.475426 19938.208163 :RTO002: 2 14.931926 0.000000 304.070750 319.002676 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8395148 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2537905 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092697 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00258 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8354562 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2546636 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9098803 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011927 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004359 :DIS : CHARGE DISTANCE ( 0.0011927 for atom 1 spin 1) 0.0008143 :BIG check (qbig,qrms,qtot) 0.398D-03 0.635D-03 0.814D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.499249903555154E-008 2 :PLANE: INTERSTITIAL TOTAL 4.11164 DISTAN 0.910D-02 % :CHARG: CLM CHARGE TOTAL 2.90883 DISTAN 0.371D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.340D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Bounds 0.791D-01 0.200D+00 0.592D+00 0.791D-01 :DIRM : MEMORY 8/8 RESCALE 3.395 RED 1.989 PRED 0.519 NEXT 0.169 :INFO : DMIXM and Projections 0.791D-01 0.169D+00 :DIRP : |BROYD|= 0.109D-02 |PRATT|= 0.561D-03 ANGLE= 13.4 DEGREES :DIRB : |BROYD|= 0.583D-02 |PRATT|= 0.382D-02 ANGLE= 8.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8356660 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2545890 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9097450 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44357279 ------- NiO.scf0 -------- --------- :ITE123:123. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35673E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54766E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577419E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577419E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4724121E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4724121E-03 :DEN : DENSITY INTEGRAL = -1366.49235728 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43466 -2.43466 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52821 -2.43466 -1.09356 v5,v5c,v5x -3.52821 -2.43466 -1.09356 :VZERY:v0,v0c,v0x -0.81837 0.00000 -0.81837 v5,v5c,v5x -0.81837 0.00000 -0.81837 :VZERX:v0,v0c,v0x -0.81837 0.00000 -0.81837 v5,v5c,v5x -0.81837 0.00000 -0.81837 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2996 E(BOTTOM)= -4.359 E(TOP)= -4.240 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2520 E(BOTTOM)= -0.047 E(TOP)= 0.551 0 1 124 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)= -0.8160 E(BOTTOM)= -1.618 E(TOP)= -0.014 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2858586 -4.2858586 -4.2858586 -0.9375568 0.2675971 :EIG00006: 0.2675971 0.2675971 0.2865685 0.2865685 0.3450014 :EIG00011: 0.3450014 0.3450014 0.6231483 1.8026498 1.9087487 :EIG00016: 1.9087487 1.9087487 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255170 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7574 0.0301 0.0000 0.0000 0.0000 2.1059 5.6515 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: 0.0280 -0.8495 6.0141 -4.2693 0.5050 -0.0789 0.0038 -0.8292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2087 0.3106 0.2096 0.3200 7.2524 0.2022 0.0263 0.3079 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1303 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6700 -0.8431 0.0071 -0.7072 0.0009 -2.5929 0.0010 -1.1537 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0643 0.3538 4.1232 0.3255 0.0323 0.2763 0.0075 0.2245 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.003914 :SUM : SUM OF EIGENVALUES = -23.868947572 :XSUM : SUM OF EIGENVALUES = -29.940690589 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.64504455 Phidc= 584.674466006 Eimp-TrlogGimp= -272.707255781 Tr(Sigma*G)/2-Phidc= -306.029421456 = 70.3153685321 sum_i Sigma_oo(i)*n(i)/2= 283.757073924 *n/2= 286.093253643 :EORB -22.4927495808 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487794877 Ry :2S 001: 2S -71.166836929 Ry :2PP001: 2P* -61.951301187 Ry :2P 001: 2P -60.666128406 Ry :3S 001: 3S -7.199719140 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656864852 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859318 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732289 0.000000 19932.476240 19938.208529 :RTO002: 2 14.932083 0.000000 304.070777 319.002859 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8394257 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2537629 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9093726 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00256 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8356660 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2545890 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9097450 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010709 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003259 :DIS : CHARGE DISTANCE ( 0.0010709 for atom 1 spin 1) 0.0006984 :BIG check (qbig,qrms,qtot) 0.357D-03 0.560D-03 0.698D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.571219303047699E-008 2 :PLANE: INTERSTITIAL TOTAL 4.11241 DISTAN 0.780D-02 % :CHARG: CLM CHARGE TOTAL 2.90885 DISTAN 0.328D-01 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.352D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Bounds 0.897D-01 0.200D+00 0.512D+00 0.897D-01 :DIRM : MEMORY 8/8 RESCALE 3.523 RED 0.882 PRED 0.169 NEXT 0.195 :INFO : DMIXM and Projections 0.897D-01 0.195D+00 :DIRP : |BROYD|= 0.152D-02 |PRATT|= 0.565D-03 ANGLE= 16.2 DEGREES :DIRB : |BROYD|= 0.771D-02 |PRATT|= 0.382D-02 ANGLE= 8.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8359516 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2544627 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9095857 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44360203 ------- NiO.scf0 -------- --------- :ITE124:124. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35681E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54772E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578101E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578101E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4711032E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4711032E-03 :DEN : DENSITY INTEGRAL = -1366.49241568 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43521 -2.43521 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52878 -2.43521 -1.09357 v5,v5c,v5x -3.52878 -2.43521 -1.09357 :VZERY:v0,v0c,v0x -0.81841 0.00000 -0.81841 v5,v5c,v5x -0.81841 0.00000 -0.81841 :VZERX:v0,v0c,v0x -0.81841 0.00000 -0.81841 v5,v5c,v5x -0.81841 0.00000 -0.81841 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2996 E(BOTTOM)= -4.359 E(TOP)= -4.240 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2520 E(BOTTOM)= -0.047 E(TOP)= 0.551 0 1 126 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)= -0.8160 E(BOTTOM)= -1.618 E(TOP)= -0.014 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2858486 -4.2858486 -4.2858486 -0.9375243 0.2676291 :EIG00006: 0.2676291 0.2676291 0.2865794 0.2865794 0.3450249 :EIG00011: 0.3450249 0.3450249 0.6232088 1.8027547 1.9088170 :EIG00016: 1.9088170 1.9088170 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255053 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7573 0.0301 0.0000 0.0000 0.0000 2.1059 5.6514 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: 0.0280 -0.8495 6.0141 -4.2693 0.5050 -0.0788 0.0038 -0.8292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2087 0.3106 0.2096 0.3201 7.2523 0.2022 0.0263 0.3079 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909469 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1304 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6700 -0.8430 0.0071 -0.7071 0.0009 -2.5929 0.0010 -1.1537 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0643 0.3538 4.1232 0.3256 0.0323 0.2763 0.0075 0.2245 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.003885 :SUM : SUM OF EIGENVALUES = -23.868447292 :XSUM : SUM OF EIGENVALUES = -29.939771077 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.64504455 Phidc= 584.674466006 Eimp-TrlogGimp= -272.707255781 Tr(Sigma*G)/2-Phidc= -306.029421456 = 70.3153685321 sum_i Sigma_oo(i)*n(i)/2= 283.757073924 *n/2= 286.093253643 :EORB -22.4927495808 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487846140 Ry :2S 001: 2S -71.166880961 Ry :2PP001: 2P* -61.951347198 Ry :2P 001: 2P -60.666174203 Ry :3S 001: 3S -7.199712007 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656876085 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859323 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.731866 0.000000 19932.477425 19938.209290 :RTO002: 2 14.932299 0.000000 304.070793 319.003092 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8393196 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2536463 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9094692 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00244 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8359516 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2544627 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9095857 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009618 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003277 :DIS : CHARGE DISTANCE ( 0.0009618 for atom 1 spin 1) 0.0006448 :BIG check (qbig,qrms,qtot) 0.321D-03 0.508D-03 0.645D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.676302456219003E-008 2 :PLANE: INTERSTITIAL TOTAL 4.11346 DISTAN 0.630D-02 % :CHARG: CLM CHARGE TOTAL 2.90887 DISTAN 0.270D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.367D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Bounds 0.109D+00 0.200D+00 0.520D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 3.669 RED 0.824 PRED 0.195 NEXT 0.192 :INFO : DMIXM and Projections 0.109D+00 0.192D+00 :DIRP : |BROYD|= 0.372D-02 |PRATT|= 0.577D-03 ANGLE= 28.6 DEGREES :DIRB : |BROYD|= 0.142D-01 |PRATT|= 0.382D-02 ANGLE= 13.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8367569 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2538892 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9093539 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44363415 ------- NiO.scf0 -------- --------- :ITE125:125. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35702E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54793E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579517E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579517E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4684952E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4684952E-03 :DEN : DENSITY INTEGRAL = -1366.48995800 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43660 -2.43660 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53025 -2.43660 -1.09366 v5,v5c,v5x -3.53025 -2.43660 -1.09366 :VZERY:v0,v0c,v0x -0.81853 0.00000 -0.81853 v5,v5c,v5x -0.81853 0.00000 -0.81853 :VZERX:v0,v0c,v0x -0.81853 0.00000 -0.81853 v5,v5c,v5x -0.81853 0.00000 -0.81853 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2997 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 159 LOCAL ORBITAL :E2_0001: E( 2)= 0.2519 E(BOTTOM)= -0.047 E(TOP)= 0.551 0 1 122 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)= -0.8158 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2859846 -4.2859846 -4.2859846 -0.9373478 0.2675731 :EIG00006: 0.2675731 0.2675731 0.2864793 0.2864793 0.3451996 :EIG00011: 0.3451996 0.3451996 0.6233831 1.8030057 1.9089728 :EIG00016: 1.9089728 1.9089728 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255725 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7579 0.0301 0.0000 0.0000 0.0000 2.1062 5.6517 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: 0.0280 -0.8493 6.0141 -4.2694 0.5050 -0.0787 0.0038 -0.8290 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2087 0.3106 0.2096 0.3200 7.2529 0.2023 0.0263 0.3079 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909368 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1303 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6700 -0.8429 0.0071 -0.7064 0.0009 -2.5930 0.0010 -1.1537 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0643 0.3537 4.1232 0.3255 0.0322 0.2763 0.0075 0.2246 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.004135 :SUM : SUM OF EIGENVALUES = -23.868445830 :XSUM : SUM OF EIGENVALUES = -29.939619982 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.64504455 Phidc= 584.674466006 Eimp-TrlogGimp= -272.707255781 Tr(Sigma*G)/2-Phidc= -306.029421456 = 70.3153685321 sum_i Sigma_oo(i)*n(i)/2= 283.757073924 *n/2= 286.093253643 :EORB -22.4927495808 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488089559 Ry :2S 001: 2S -71.167137671 Ry :2PP001: 2P* -61.951604225 Ry :2P 001: 2P -60.666431160 Ry :3S 001: 3S -7.199859718 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656682759 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859345 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732160 0.000000 19932.480325 19938.212485 :RTO002: 2 14.932245 0.000000 304.070740 319.002985 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8391436 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2543188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9093683 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00283 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8367569 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2538892 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9093539 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008911 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001575 :DIS : CHARGE DISTANCE ( 0.0008911 for atom 1 spin 1) 0.0005243 :BIG check (qbig,qrms,qtot) 0.297D-03 0.452D-03 0.524D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.594946169948008E-009 2 :PLANE: INTERSTITIAL TOTAL 4.11606 DISTAN 0.363D-02 % :CHARG: CLM CHARGE TOTAL 2.90891 DISTAN 0.167D-01 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.385D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Bounds 0.176D+00 0.200D+00 0.760D+00 0.176D+00 :DIRM : MEMORY 8/8 RESCALE 3.847 RED 0.617 PRED 0.192 NEXT 0.132 :INFO : DMIXM and Projections 0.176D+00 0.132D+00 :DIRP : |BROYD|= 0.247D-02 |PRATT|= 0.567D-03 ANGLE= 12.6 DEGREES :DIRB : |BROYD|= 0.136D-01 |PRATT|= 0.383D-02 ANGLE= 14.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.176 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8363035 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2542661 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9094304 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44362591 ------- NiO.scf0 -------- --------- :ITE126:126. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35695E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54777E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580350E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580350E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4665690E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4665690E-03 :DEN : DENSITY INTEGRAL = -1366.49443232 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43621 -2.43621 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52965 -2.43621 -1.09344 v5,v5c,v5x -3.52965 -2.43621 -1.09344 :VZERY:v0,v0c,v0x -0.81847 0.00000 -0.81847 v5,v5c,v5x -0.81847 0.00000 -0.81847 :VZERX:v0,v0c,v0x -0.81847 0.00000 -0.81847 v5,v5c,v5x -0.81847 0.00000 -0.81847 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2996 E(BOTTOM)= -4.359 E(TOP)= -4.240 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2521 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 128 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)= -0.8159 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 176 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2858051 -4.2858051 -4.2858051 -0.9374034 0.2677132 :EIG00006: 0.2677132 0.2677132 0.2865993 0.2865993 0.3451508 :EIG00011: 0.3451508 0.3451508 0.6233496 1.8029462 1.9089471 :EIG00016: 1.9089471 1.9089471 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255206 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7574 0.0301 0.0000 0.0000 0.0000 2.1059 5.6515 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: 0.0280 -0.8494 6.0141 -4.2692 0.5050 -0.0787 0.0038 -0.8291 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2087 0.3107 0.2096 0.3201 7.2524 0.2023 0.0263 0.3080 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909378 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1303 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6700 -0.8429 0.0071 -0.7072 0.0009 -2.5934 0.0010 -1.1536 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0643 0.3538 4.1232 0.3256 0.0323 0.2764 0.0075 0.2246 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.003784 :SUM : SUM OF EIGENVALUES = -23.866733547 :XSUM : SUM OF EIGENVALUES = -29.936743790 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.64504455 Phidc= 584.674466006 Eimp-TrlogGimp= -272.707255781 Tr(Sigma*G)/2-Phidc= -306.029421456 = 70.3153685321 sum_i Sigma_oo(i)*n(i)/2= 283.757073924 *n/2= 286.093253643 :EORB -22.4927495808 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487888131 Ry :2S 001: 2S -71.166922525 Ry :2PP001: 2P* -61.951390706 Ry :2P 001: 2P -60.666217480 Ry :3S 001: 3S -7.199672018 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656595365 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859329 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.731973 0.000000 19932.478936 19938.210910 :RTO002: 2 14.931761 0.000000 304.070612 319.002373 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8392758 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2537997 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9093782 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00245 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8363035 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2542661 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9094304 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004768 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001817 :DIS : CHARGE DISTANCE ( 0.0004768 for atom 1 spin 1) 0.0003292 :BIG check (qbig,qrms,qtot) 0.159D-03 0.255D-03 0.329D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.388481371885526E-009 2 :PLANE: INTERSTITIAL TOTAL 4.11542 DISTAN 0.181D-02 % :CHARG: CLM CHARGE TOTAL 2.90898 DISTAN 0.684D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.402D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Bounds 0.353D+00 0.200D+00 0.685D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.022 RED 0.412 PRED 0.132 NEXT 0.146 :INFO : DMIXM and Projections 0.200D+00 0.146D+00 :DIRP : |BROYD|= 0.749D-03 |PRATT|= 0.334D-03 ANGLE= 41.9 DEGREES :DIRB : |BROYD|= 0.161D-02 |PRATT|= 0.179D-02 ANGLE= 71.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8365156 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2540683 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9094160 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44372286 ------- NiO.scf0 -------- --------- :ITE127:127. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35698E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54783E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580480E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580480E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4663705E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4663705E-03 :DEN : DENSITY INTEGRAL = -1366.49325456 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43647 -2.43647 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52994 -2.43647 -1.09347 v5,v5c,v5x -3.52994 -2.43647 -1.09347 :VZERY:v0,v0c,v0x -0.81850 0.00000 -0.81850 v5,v5c,v5x -0.81850 0.00000 -0.81850 :VZERX:v0,v0c,v0x -0.81850 0.00000 -0.81850 v5,v5c,v5x -0.81850 0.00000 -0.81850 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2996 E(BOTTOM)= -4.359 E(TOP)= -4.240 1 2 158 LOCAL ORBITAL :E2_0001: E( 2)= 0.2520 E(BOTTOM)= -0.047 E(TOP)= 0.551 0 1 131 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)= -0.8158 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2858705 -4.2858705 -4.2858705 -0.9373693 0.2676670 :EIG00006: 0.2676670 0.2676670 0.2865496 0.2865496 0.3451841 :EIG00011: 0.3451841 0.3451841 0.6233738 1.8029844 1.9089679 :EIG00016: 1.9089679 1.9089679 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.238126 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7403 0.0301 0.0000 0.0000 0.0000 2.1133 5.6270 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: 0.0882 -0.2904 6.0227 -4.2632 0.0391 -0.6908 0.0046 -0.6863 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1485 0.1015 0.2010 0.1111 7.7012 0.3400 0.0255 0.1491 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908966 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1299 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6736 -0.8411 0.2836 -0.0439 0.0010 -2.2317 0.0004 -2.8252 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0608 0.2585 3.8463 0.1291 0.0321 0.3315 0.0081 0.3218 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.984915 :SUM : SUM OF EIGENVALUES = -23.873068814 :XSUM : SUM OF EIGENVALUES = -29.954213502 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.67386286 Phidc= 584.843359982 Eimp-TrlogGimp= -272.641265991 Tr(Sigma*G)/2-Phidc= -306.169497122 = 70.3187334952 sum_i Sigma_oo(i)*n(i)/2= 283.785299358 *n/2= 286.189591976 :EORB -22.5030449533 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487923919 Ry :2S 001: 2S -71.166978830 Ry :2PP001: 2P* -61.951444052 Ry :2P 001: 2P -60.666271122 Ry :3S 001: 3S -7.199740285 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656598080 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859335 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732046 0.000000 19932.478877 19938.210923 :RTO002: 2 14.932977 0.000000 304.070667 319.003644 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8379553 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2367192 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9089662 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98364 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8365156 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2540683 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9094160 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0227592 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005386 :DIS : CHARGE DISTANCE ( 0.0227592 for atom 1 spin 1) 0.0116489 :BIG check (qbig,qrms,qtot) 0.759D-02 0.114D-01 0.116D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.180674840918192E-006 2 :PLANE: INTERSTITIAL TOTAL 4.11582 DISTAN 0.718D-01 % :CHARG: CLM CHARGE TOTAL 2.90898 DISTAN 0.118D+00 % :REDuction and DMIX in Broyd: 1.0770 0.2000 :INFO : Dynamic rescale 0.399D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Bounds 0.100D+00 0.200D+00 0.713D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.987 RED 9.999 PRED 0.146 NEXT 0.014 :INFO : DMIXM and Projections 0.100D+00 0.140D-01 :DIRP : |BROYD|= 0.317D-02 |PRATT|= 0.657D-02 ANGLE= 9.9 DEGREES :DIRB : |BROYD|= 0.645D-02 |PRATT|= 0.166D-01 ANGLE= 49.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8372555 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2534936 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092509 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45982315 ------- NiO.scf0 -------- --------- :ITE128:128. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35714E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54805E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580506E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580506E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4666916E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4666916E-03 :DEN : DENSITY INTEGRAL = -1366.48912300 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43745 -2.43745 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53114 -2.43745 -1.09369 v5,v5c,v5x -3.53114 -2.43745 -1.09369 :VZERY:v0,v0c,v0x -0.81861 0.00000 -0.81861 v5,v5c,v5x -0.81861 0.00000 -0.81861 :VZERX:v0,v0c,v0x -0.81861 0.00000 -0.81861 v5,v5c,v5x -0.81861 0.00000 -0.81861 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2998 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.2519 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 131 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)= -0.8157 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 177 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2860662 -4.2860662 -4.2860662 -0.9372253 0.2675389 :EIG00006: 0.2675389 0.2675389 0.2864170 0.2864170 0.3453246 :EIG00011: 0.3453246 0.3453246 0.6234942 1.8031569 1.9090698 :EIG00016: 1.9090698 1.9090698 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.238791 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7410 0.0301 0.0000 0.0000 0.0000 2.1138 5.6272 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: 0.0871 -0.2939 6.0225 -4.2635 0.0390 -0.6927 0.0046 -0.6915 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1496 0.1008 0.2012 0.1111 7.7020 0.3399 0.0255 0.1489 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908858 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1298 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6734 -0.8411 0.2780 -0.0447 0.0010 -2.2435 0.0004 -2.8384 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0610 0.2577 3.8518 0.1290 0.0321 0.3314 0.0081 0.3216 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.985271 :SUM : SUM OF EIGENVALUES = -23.874165088 :XSUM : SUM OF EIGENVALUES = -29.955960390 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.67386286 Phidc= 584.843359982 Eimp-TrlogGimp= -272.641265991 Tr(Sigma*G)/2-Phidc= -306.169497122 = 70.3187334952 sum_i Sigma_oo(i)*n(i)/2= 283.785299358 *n/2= 286.189591976 :EORB -22.5030449533 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488178535 Ry :2S 001: 2S -71.167253784 Ry :2PP001: 2P* -61.951717409 Ry :2P 001: 2P -60.666544621 Ry :3S 001: 3S -7.199947665 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656527489 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859358 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732451 0.000000 19932.481178 19938.213628 :RTO002: 2 14.933114 0.000000 304.070703 319.003818 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8377867 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2373850 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9088583 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98403 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8372555 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2534936 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092509 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0209874 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004640 :DIS : CHARGE DISTANCE ( 0.0209874 for atom 1 spin 1) 0.0107257 :BIG check (qbig,qrms,qtot) 0.700D-02 0.105D-01 0.107D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.877364697007269E-006 2 :PLANE: INTERSTITIAL TOTAL 4.11765 DISTAN 0.666D-01 % :CHARG: CLM CHARGE TOTAL 2.90895 DISTAN 0.109D+00 % :REDuction and DMIX in Broyd: 1.0788 0.2000 :INFO : Dynamic rescale 0.395D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Bounds 0.108D+00 0.200D+00 0.154D+02 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 3.952 RED 0.923 PRED 0.014 NEXT 0.007 :INFO : DMIXM and Projections 0.108D+00 0.651D-02 :DIRP : |BROYD|= 0.115D-01 |PRATT|= 0.655D-02 ANGLE= 175.3 DEGREES :DIRB : |BROYD|= 0.195D-01 |PRATT|= 0.165D-01 ANGLE= 135.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8345044 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2556438 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9098518 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45976129 ------- NiO.scf0 -------- --------- :ITE129:129. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35653E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54723E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579695E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579695E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4669588E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4669588E-03 :DEN : DENSITY INTEGRAL = -1366.50271362 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43368 -2.43368 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52664 -2.43368 -1.09296 v5,v5c,v5x -3.52664 -2.43368 -1.09296 :VZERY:v0,v0c,v0x -0.81821 0.00000 -0.81821 v5,v5c,v5x -0.81821 0.00000 -0.81821 :VZERX:v0,v0c,v0x -0.81821 0.00000 -0.81821 v5,v5c,v5x -0.81821 0.00000 -0.81821 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2992 E(BOTTOM)= -4.359 E(TOP)= -4.239 1 2 158 LOCAL ORBITAL :E2_0001: E( 2)= 0.2524 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 132 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)= -0.8163 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2853830 -4.2853830 -4.2853830 -0.9377760 0.2679719 :EIG00006: 0.2679719 0.2679719 0.2868845 0.2868845 0.3447838 :EIG00011: 0.3447838 0.3447838 0.6230276 1.8024936 1.9086713 :EIG00016: 1.9086713 1.9086713 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.236265 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7386 0.0301 0.0000 0.0000 0.0000 2.1121 5.6264 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: 0.0882 -0.2907 6.0227 -4.2627 0.0391 -0.6910 0.0046 -0.6867 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1485 0.1013 0.2010 0.1109 7.6995 0.3403 0.0255 0.1490 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1301 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6736 -0.8415 0.2836 -0.0442 0.0010 -2.2325 0.0004 -2.8255 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0608 0.2584 3.8465 0.1288 0.0321 0.3317 0.0081 0.3221 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.984030 :SUM : SUM OF EIGENVALUES = -23.870776683 :XSUM : SUM OF EIGENVALUES = -29.950639539 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.67386286 Phidc= 584.843359982 Eimp-TrlogGimp= -272.641265991 Tr(Sigma*G)/2-Phidc= -306.169497122 = 70.3187334952 sum_i Sigma_oo(i)*n(i)/2= 283.785299358 *n/2= 286.189591976 :EORB -22.5030449533 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487326627 Ry :2S 001: 2S -71.166309500 Ry :2PP001: 2P* -61.950781661 Ry :2P 001: 2P -60.665608086 Ry :3S 001: 3S -7.199222720 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656854835 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859276 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.730869 0.000000 19932.473585 19938.204455 :RTO002: 2 14.932570 0.000000 304.070594 319.003164 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8383849 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2348582 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092641 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98251 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8345044 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2556438 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9098518 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0274119 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006351 :DIS : CHARGE DISTANCE ( 0.0274119 for atom 1 spin 1) 0.0140235 :BIG check (qbig,qrms,qtot) 0.914D-02 0.137D-01 0.140D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.136396394522816E-006 2 :PLANE: INTERSTITIAL TOTAL 4.11063 DISTAN 0.862D-01 % :CHARG: CLM CHARGE TOTAL 2.90902 DISTAN 0.142D+00 % :REDuction and DMIX in Broyd: 1.0723 0.2000 :INFO : Dynamic rescale 0.392D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Bounds 0.835D-01 0.200D+00 0.823D+01 0.835D-01 :DIRM : MEMORY 8/8 RESCALE 3.916 RED 1.298 PRED 0.007 NEXT 0.012 :INFO : DMIXM and Projections 0.835D-01 0.121D-01 :DIRP : |BROYD|= 0.213D-01 |PRATT|= 0.646D-02 ANGLE= 5.2 DEGREES :DIRB : |BROYD|= 0.365D-01 |PRATT|= 0.165D-01 ANGLE= 45.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8396488 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2515961 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9087551 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45995829 ------- NiO.scf0 -------- --------- :ITE130:130. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35767E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54877E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581238E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581238E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4664228E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4664228E-03 :DEN : DENSITY INTEGRAL = -1366.47768237 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44071 -2.44071 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53503 -2.44071 -1.09432 v5,v5c,v5x -3.53503 -2.44071 -1.09432 :VZERY:v0,v0c,v0x -0.81895 0.00000 -0.81895 v5,v5c,v5x -0.81895 0.00000 -0.81895 :VZERX:v0,v0c,v0x -0.81895 0.00000 -0.81895 v5,v5c,v5x -0.81895 0.00000 -0.81895 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3004 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2514 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 128 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)= -0.8152 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2866602 -4.2866602 -4.2866602 -0.9367401 0.2671603 :EIG00006: 0.2671603 0.2671603 0.2860095 0.2860095 0.3458030 :EIG00011: 0.3458030 0.3458030 0.6238997 1.8037286 1.9094152 :EIG00016: 1.9094152 1.9094152 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.240533 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7426 0.0301 0.0000 0.0000 0.0000 2.1151 5.6276 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: 0.0851 -0.3005 6.0220 -4.2645 0.0388 -0.6964 0.0045 -0.7007 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1516 0.0997 0.2017 0.1110 7.7039 0.3396 0.0256 0.1487 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908451 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1294 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6731 -0.8407 0.2666 -0.0463 0.0010 -2.2782 0.0004 -2.8637 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2567 3.8628 0.1289 0.0320 0.3310 0.0081 0.3211 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.986339 :SUM : SUM OF EIGENVALUES = -23.877088672 :XSUM : SUM OF EIGENVALUES = -29.960543278 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.67386286 Phidc= 584.843359982 Eimp-TrlogGimp= -272.641265991 Tr(Sigma*G)/2-Phidc= -306.169497122 = 70.3187334952 sum_i Sigma_oo(i)*n(i)/2= 283.785299358 *n/2= 286.189591976 :EORB -22.5030449533 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488880053 Ry :2S 001: 2S -71.168047012 Ry :2PP001: 2P* -61.952501218 Ry :2P 001: 2P -60.667329321 Ry :3S 001: 3S -7.200577483 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656230305 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859429 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733942 0.000000 19932.487156 19938.221098 :RTO002: 2 14.933371 0.000000 304.070805 319.004176 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8372835 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2391277 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9084512 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98486 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8396488 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2515961 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9087551 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0161302 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003923 :DIS : CHARGE DISTANCE ( 0.0161302 for atom 1 spin 1) 0.0082613 :BIG check (qbig,qrms,qtot) 0.538D-02 0.807D-02 0.826D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.123683326696979E-006 2 :PLANE: INTERSTITIAL TOTAL 4.12371 DISTAN 0.514D-01 % :CHARG: CLM CHARGE TOTAL 2.90888 DISTAN 0.842D-01 % :REDuction and DMIX in Broyd: 1.0836 0.2000 :INFO : Dynamic rescale 0.373D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Bounds 0.140D+00 0.200D+00 0.482D+01 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 3.726 RED 0.594 PRED 0.012 NEXT 0.021 :INFO : DMIXM and Projections 0.140D+00 0.207D-01 :DIRP : |BROYD|= 0.665D-02 |PRATT|= 0.619D-02 ANGLE= 2.7 DEGREES :DIRB : |BROYD|= 0.109D-01 |PRATT|= 0.164D-01 ANGLE= 47.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8413336 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2502895 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083769 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45960542 ------- NiO.scf0 -------- --------- :ITE131:131. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35804E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54927E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582071E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582071E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4655817E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4655817E-03 :DEN : DENSITY INTEGRAL = -1366.47064034 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44308 -2.44308 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53781 -2.44308 -1.09473 v5,v5c,v5x -3.53781 -2.44308 -1.09473 :VZERY:v0,v0c,v0x -0.81920 0.00000 -0.81920 v5,v5c,v5x -0.81920 0.00000 -0.81920 :VZERX:v0,v0c,v0x -0.81920 0.00000 -0.81920 v5,v5c,v5x -0.81920 0.00000 -0.81920 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3008 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2512 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 124 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)= -0.8148 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 184 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2870389 -4.2870389 -4.2870389 -0.9364021 0.2669304 :EIG00006: 0.2669304 0.2669304 0.2857512 0.2857512 0.3461345 :EIG00011: 0.3461345 0.3461345 0.6241939 1.8041473 1.9096724 :EIG00016: 1.9096724 1.9096724 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.241978 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7440 0.0301 0.0000 0.0000 0.0000 2.1160 5.6281 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: 0.0851 -0.3001 6.0220 -4.2648 0.0388 -0.6962 0.0045 -0.7004 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1517 0.0998 0.2017 0.1112 7.7052 0.3394 0.0256 0.1488 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908205 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1292 0.0330 0.0084 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6731 -0.8404 0.2666 -0.0460 0.0010 -2.2776 0.0004 -2.8634 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2567 3.8627 0.1291 0.0320 0.3309 0.0081 0.3209 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.987014 :SUM : SUM OF EIGENVALUES = -23.878666750 :XSUM : SUM OF EIGENVALUES = -29.962944356 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.67386286 Phidc= 584.843359982 Eimp-TrlogGimp= -272.641265991 Tr(Sigma*G)/2-Phidc= -306.169497122 = 70.3187334952 sum_i Sigma_oo(i)*n(i)/2= 283.785299358 *n/2= 286.189591976 :EORB -22.5030449533 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489332308 Ry :2S 001: 2S -71.168562677 Ry :2PP001: 2P* -61.953010424 Ry :2P 001: 2P -60.667839136 Ry :3S 001: 3S -7.200980293 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656020840 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859477 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734827 0.000000 19932.491192 19938.226019 :RTO002: 2 14.933521 0.000000 304.070871 319.004392 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8369243 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2405727 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082047 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98570 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8413336 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2502895 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083769 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0124793 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003114 :DIS : CHARGE DISTANCE ( 0.0124793 for atom 1 spin 1) 0.0063954 :BIG check (qbig,qrms,qtot) 0.416D-02 0.624D-02 0.640D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.762898411473850E-007 2 :PLANE: INTERSTITIAL TOTAL 4.12812 DISTAN 0.398D-01 % :CHARG: CLM CHARGE TOTAL 2.90885 DISTAN 0.661D-01 % :REDuction and DMIX in Broyd: 1.0873 0.2000 :INFO : Dynamic rescale 0.355D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Bounds 0.179D+00 0.200D+00 0.550D+01 0.179D+00 :DIRM : MEMORY 8/8 RESCALE 3.554 RED 0.784 PRED 0.021 NEXT 0.018 :INFO : DMIXM and Projections 0.179D+00 0.182D-01 :DIRP : |BROYD|= 0.313D-02 |PRATT|= 0.584D-02 ANGLE= 8.5 DEGREES :DIRB : |BROYD|= 0.667D-02 |PRATT|= 0.163D-01 ANGLE= 50.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.179 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8421592 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2496276 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082132 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45952167 ------- NiO.scf0 -------- --------- :ITE132:132. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35822E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54952E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582234E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582234E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4657168E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4657168E-03 :DEN : DENSITY INTEGRAL = -1366.46743413 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44416 -2.44416 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53912 -2.44416 -1.09496 v5,v5c,v5x -3.53912 -2.44416 -1.09496 :VZERY:v0,v0c,v0x -0.81931 0.00000 -0.81931 v5,v5c,v5x -0.81931 0.00000 -0.81931 :VZERX:v0,v0c,v0x -0.81931 0.00000 -0.81931 v5,v5c,v5x -0.81931 0.00000 -0.81931 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3010 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2510 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 128 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)= -0.8147 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2872250 -4.2872250 -4.2872250 -0.9362404 0.2668116 :EIG00006: 0.2668116 0.2668116 0.2856274 0.2856274 0.3462927 :EIG00011: 0.3462927 0.3462927 0.6243284 1.8043363 1.9097904 :EIG00016: 1.9097904 1.9097904 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.242664 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7447 0.0301 0.0000 0.0000 0.0000 2.1164 5.6283 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: 0.0851 -0.3000 6.0221 -4.2650 0.0388 -0.6962 0.0045 -0.7003 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1517 0.0999 0.2017 0.1113 7.7059 0.3393 0.0256 0.1489 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908085 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1291 0.0330 0.0084 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6731 -0.8402 0.2666 -0.0459 0.0010 -2.2773 0.0004 -2.8633 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2567 3.8626 0.1292 0.0320 0.3308 0.0081 0.3208 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.987335 :SUM : SUM OF EIGENVALUES = -23.879512984 :XSUM : SUM OF EIGENVALUES = -29.964245171 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.67386286 Phidc= 584.843359982 Eimp-TrlogGimp= -272.641265991 Tr(Sigma*G)/2-Phidc= -306.169497122 = 70.3187334952 sum_i Sigma_oo(i)*n(i)/2= 283.785299358 *n/2= 286.189591976 :EORB -22.5030449533 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489511538 Ry :2S 001: 2S -71.168780342 Ry :2PP001: 2P* -61.953223183 Ry :2P 001: 2P -60.668052377 Ry :3S 001: 3S -7.201177397 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655948175 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859499 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.735305 0.000000 19932.492481 19938.227786 :RTO002: 2 14.933691 0.000000 304.070938 319.004629 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8367570 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2412587 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080847 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98610 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8421592 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2496276 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082132 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0108144 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002264 :DIS : CHARGE DISTANCE ( 0.0108144 for atom 1 spin 1) 0.0055204 :BIG check (qbig,qrms,qtot) 0.360D-02 0.541D-02 0.552D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.991695216327425E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13013 DISTAN 0.342D-01 % :CHARG: CLM CHARGE TOTAL 2.90882 DISTAN 0.570D-01 % :REDuction and DMIX in Broyd: 1.0890 0.2000 :INFO : Dynamic rescale 0.340D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Bounds 0.200D+00 0.200D+00 0.797D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.402 RED 0.862 PRED 0.018 NEXT 0.013 :INFO : DMIXM and Projections 0.200D+00 0.125D-01 :DIRP : |BROYD|= 0.693D-02 |PRATT|= 0.536D-02 ANGLE= 6.6 DEGREES :DIRB : |BROYD|= 0.141D-01 |PRATT|= 0.156D-01 ANGLE= 48.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8440721 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2480957 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9078322 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45948285 ------- NiO.scf0 -------- --------- :ITE133:133. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35863E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55010E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582761E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582761E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4657205E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4657205E-03 :DEN : DENSITY INTEGRAL = -1366.45946084 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44672 -2.44672 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54219 -2.44672 -1.09547 v5,v5c,v5x -3.54219 -2.44672 -1.09547 :VZERY:v0,v0c,v0x -0.81959 0.00000 -0.81959 v5,v5c,v5x -0.81959 0.00000 -0.81959 :VZERX:v0,v0c,v0x -0.81959 0.00000 -0.81959 v5,v5c,v5x -0.81959 0.00000 -0.81959 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3014 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2507 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 128 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)= -0.8143 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2876707 -4.2876707 -4.2876707 -0.9358555 0.2665280 :EIG00006: 0.2665280 0.2665280 0.2853272 0.2853272 0.3466716 :EIG00011: 0.3466716 0.3466716 0.6246482 1.8047833 1.9100670 :EIG00016: 1.9100670 1.9100670 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.243979 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7459 0.0301 0.0000 0.0000 0.0000 2.1174 5.6286 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: 0.0852 -0.2997 6.0221 -4.2655 0.0388 -0.6959 0.0045 -0.6999 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1517 0.1000 0.2017 0.1115 7.7071 0.3390 0.0256 0.1490 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907785 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1289 0.0330 0.0084 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6731 -0.8398 0.2665 -0.0456 0.0010 -2.2766 0.0004 -2.8629 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2568 3.8623 0.1294 0.0320 0.3307 0.0081 0.3205 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.988110 :SUM : SUM OF EIGENVALUES = -23.881552605 :XSUM : SUM OF EIGENVALUES = -29.967389274 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.67386286 Phidc= 584.843359982 Eimp-TrlogGimp= -272.641265991 Tr(Sigma*G)/2-Phidc= -306.169497122 = 70.3187334952 sum_i Sigma_oo(i)*n(i)/2= 283.785299358 *n/2= 286.189591976 :EORB -22.5030449533 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489986451 Ry :2S 001: 2S -71.169333287 Ry :2PP001: 2P* -61.953766826 Ry :2P 001: 2P -60.668596923 Ry :3S 001: 3S -7.201649508 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655736820 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859553 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.736488 0.000000 19932.496224 19938.232713 :RTO002: 2 14.934134 0.000000 304.071055 319.005189 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8363713 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2425741 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9077850 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98673 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8440721 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2480957 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9078322 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0072257 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001152 :DIS : CHARGE DISTANCE ( 0.0072257 for atom 1 spin 1) 0.0036704 :BIG check (qbig,qrms,qtot) 0.241D-02 0.361D-02 0.367D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.119245905412126E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13488 DISTAN 0.223D-01 % :CHARG: CLM CHARGE TOTAL 2.90876 DISTAN 0.379D-01 % :REDuction and DMIX in Broyd: 1.0927 0.2000 :INFO : Dynamic rescale 0.327D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Bounds 0.301D+00 0.200D+00 0.581D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.270 RED 0.663 PRED 0.013 NEXT 0.017 :INFO : DMIXM and Projections 0.200D+00 0.172D-01 :DIRP : |BROYD|= 0.301D-02 |PRATT|= 0.336D-02 ANGLE= 5.9 DEGREES :DIRB : |BROYD|= 0.616D-02 |PRATT|= 0.103D-01 ANGLE= 48.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8449406 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2473950 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9076644 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45939187 ------- NiO.scf0 -------- --------- :ITE134:134. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35881E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55036E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583035E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583035E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4656709E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4656709E-03 :DEN : DENSITY INTEGRAL = -1366.45547794 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44788 -2.44788 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54359 -2.44788 -1.09571 v5,v5c,v5x -3.54359 -2.44788 -1.09571 :VZERY:v0,v0c,v0x -0.81971 0.00000 -0.81971 v5,v5c,v5x -0.81971 0.00000 -0.81971 :VZERX:v0,v0c,v0x -0.81971 0.00000 -0.81971 v5,v5c,v5x -0.81971 0.00000 -0.81971 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3016 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2506 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 130 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)= -0.8141 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 186 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2878849 -4.2878849 -4.2878849 -0.9356761 0.2663903 :EIG00006: 0.2663903 0.2663903 0.2851806 0.2851806 0.3468495 :EIG00011: 0.3468495 0.3468495 0.6247953 1.8049876 1.9101916 :EIG00016: 1.9101916 1.9101916 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.244834 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7468 0.0301 0.0000 0.0000 0.0000 2.1179 5.6289 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: 0.0852 -0.2995 6.0221 -4.2657 0.0388 -0.6958 0.0045 -0.6998 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1517 0.1001 0.2018 0.1115 7.7079 0.3389 0.0256 0.1491 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907626 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1287 0.0330 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6731 -0.8397 0.2665 -0.0455 0.0010 -2.2762 0.0004 -2.8628 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2568 3.8622 0.1295 0.0320 0.3306 0.0081 0.3204 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.988493 :SUM : SUM OF EIGENVALUES = -23.882578588 :XSUM : SUM OF EIGENVALUES = -29.968993561 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.67386286 Phidc= 584.843359982 Eimp-TrlogGimp= -272.641265991 Tr(Sigma*G)/2-Phidc= -306.169497122 = 70.3187334952 sum_i Sigma_oo(i)*n(i)/2= 283.785299358 *n/2= 286.189591976 :EORB -22.5030449533 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490230495 Ry :2S 001: 2S -71.169609273 Ry :2PP001: 2P* -61.954039277 Ry :2P 001: 2P -60.668869714 Ry :3S 001: 3S -7.201876375 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655623804 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859578 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737092 0.000000 19932.498220 19938.235313 :RTO002: 2 14.934201 0.000000 304.071092 319.005293 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8361989 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2434296 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9076264 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98725 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8449406 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2473950 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9076644 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0051529 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001045 :DIS : CHARGE DISTANCE ( 0.0051529 for atom 1 spin 1) 0.0026287 :BIG check (qbig,qrms,qtot) 0.172D-02 0.258D-02 0.263D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.089684071150803E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13704 DISTAN 0.160D-01 % :CHARG: CLM CHARGE TOTAL 2.90874 DISTAN 0.272D-01 % :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.315D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Bounds 0.278D+00 0.200D+00 0.690D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.148 RED 0.718 PRED 0.017 NEXT 0.014 :INFO : DMIXM and Projections 0.200D+00 0.145D-01 :DIRP : |BROYD|= 0.256D-02 |PRATT|= 0.232D-02 ANGLE= 8.3 DEGREES :DIRB : |BROYD|= 0.593D-02 |PRATT|= 0.738D-02 ANGLE= 50.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8457074 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2467679 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9075247 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45933879 ------- NiO.scf0 -------- --------- :ITE135:135. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35897E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55059E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583233E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583233E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4657449E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4657449E-03 :DEN : DENSITY INTEGRAL = -1366.45221008 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44889 -2.44889 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54480 -2.44889 -1.09591 v5,v5c,v5x -3.54480 -2.44889 -1.09591 :VZERY:v0,v0c,v0x -0.81982 0.00000 -0.81982 v5,v5c,v5x -0.81982 0.00000 -0.81982 :VZERX:v0,v0c,v0x -0.81982 0.00000 -0.81982 v5,v5c,v5x -0.81982 0.00000 -0.81982 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3018 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2504 E(BOTTOM)= -0.048 E(TOP)= 0.549 0 1 134 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)= -0.8139 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2880695 -4.2880695 -4.2880695 -0.9355193 0.2662706 :EIG00006: 0.2662706 0.2662706 0.2850556 0.2850556 0.3470049 :EIG00011: 0.3470049 0.3470049 0.6249220 1.8051624 1.9102996 :EIG00016: 1.9102996 1.9102996 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.245125 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7470 0.0301 0.0000 0.0000 0.0000 2.1182 5.6288 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: 0.0852 -0.2994 6.0221 -4.2658 0.0388 -0.6958 0.0045 -0.6996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1517 0.1002 0.2018 0.1116 7.7082 0.3388 0.0256 0.1491 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907451 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1286 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6731 -0.8395 0.2665 -0.0453 0.0010 -2.2759 0.0004 -2.8627 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2568 3.8621 0.1296 0.0320 0.3305 0.0080 0.3203 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.988810 :SUM : SUM OF EIGENVALUES = -23.883461130 :XSUM : SUM OF EIGENVALUES = -29.970363216 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.67386286 Phidc= 584.843359982 Eimp-TrlogGimp= -272.641265991 Tr(Sigma*G)/2-Phidc= -306.169497122 = 70.3187334952 sum_i Sigma_oo(i)*n(i)/2= 283.785299358 *n/2= 286.189591976 :EORB -22.5030449533 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490421125 Ry :2S 001: 2S -71.169831976 Ry :2PP001: 2P* -61.954258052 Ry :2P 001: 2P -60.669088873 Ry :3S 001: 3S -7.202071472 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655533913 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859600 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737628 0.000000 19932.499636 19938.237265 :RTO002: 2 14.933997 0.000000 304.071137 319.005134 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8360511 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2437213 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9074509 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98722 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8457074 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2467679 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9075247 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040729 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001175 :DIS : CHARGE DISTANCE ( 0.0040729 for atom 1 spin 1) 0.0020952 :BIG check (qbig,qrms,qtot) 0.136D-02 0.204D-02 0.210D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.446575003088660E-008 2 :PLANE: INTERSTITIAL TOTAL 4.13889 DISTAN 0.123D-01 % :CHARG: CLM CHARGE TOTAL 2.90871 DISTAN 0.212D-01 % :REDuction and DMIX in Broyd: 1.0958 0.2000 :INFO : Dynamic rescale 0.305D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Bounds 0.257D+00 0.200D+00 0.409D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.054 RED 0.778 PRED 0.014 NEXT 0.024 :INFO : DMIXM and Projections 0.200D+00 0.245D-01 :DIRP : |BROYD|= 0.608D-02 |PRATT|= 0.173D-02 ANGLE= 6.9 DEGREES :DIRB : |BROYD|= 0.134D-01 |PRATT|= 0.572D-02 ANGLE= 49.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8475940 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2452616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071444 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45930473 ------- NiO.scf0 -------- --------- :ITE136:136. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35938E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55116E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583757E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583757E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4657705E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4657705E-03 :DEN : DENSITY INTEGRAL = -1366.44356140 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45141 -2.45141 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54783 -2.45141 -1.09642 v5,v5c,v5x -3.54783 -2.45141 -1.09642 :VZERY:v0,v0c,v0x -0.82009 0.00000 -0.82009 v5,v5c,v5x -0.82009 0.00000 -0.82009 :VZERX:v0,v0c,v0x -0.82009 0.00000 -0.82009 v5,v5c,v5x -0.82009 0.00000 -0.82009 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3023 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.2501 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 129 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)= -0.8135 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2885292 -4.2885292 -4.2885292 -0.9351417 0.2659753 :EIG00006: 0.2659753 0.2659753 0.2847425 0.2847425 0.3473765 :EIG00011: 0.3473765 0.3473765 0.6252355 1.8056038 1.9105689 :EIG00016: 1.9105689 1.9105689 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.247009 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2239 7.7488 0.0301 0.0000 0.0000 0.0000 2.1194 5.6295 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: 0.0852 -0.2991 6.0221 -4.2663 0.0388 -0.6956 0.0045 -0.6993 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1517 0.1003 0.2018 0.1118 7.7100 0.3385 0.0256 0.1493 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907160 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1283 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6731 -0.8391 0.2665 -0.0451 0.0010 -2.2751 0.0004 -2.8624 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2568 3.8619 0.1300 0.0319 0.3303 0.0080 0.3200 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.989636 :SUM : SUM OF EIGENVALUES = -23.885716792 :XSUM : SUM OF EIGENVALUES = -29.973898098 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.67386286 Phidc= 584.843359982 Eimp-TrlogGimp= -272.641265991 Tr(Sigma*G)/2-Phidc= -306.169497122 = 70.3187334952 sum_i Sigma_oo(i)*n(i)/2= 283.785299358 *n/2= 286.189591976 :EORB -22.5030449533 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490939176 Ry :2S 001: 2S -71.170423501 Ry :2PP001: 2P* -61.954841422 Ry :2P 001: 2P -60.669673027 Ry :3S 001: 3S -7.202558460 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655324421 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859655 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.738805 0.000000 19932.503870 19938.242676 :RTO002: 2 14.934371 0.000000 304.071243 319.005614 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8356622 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2456059 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071597 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98843 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8475940 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2452616 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071444 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003835 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000201 :DIS : CHARGE DISTANCE ( 0.0003835 for atom 1 spin 1) 0.0002018 :BIG check (qbig,qrms,qtot) 0.128D-03 0.192D-03 0.202D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.076624413448334E-009 2 :PLANE: INTERSTITIAL TOTAL 4.14356 DISTAN 0.158D-02 % :CHARG: CLM CHARGE TOTAL 2.90865 DISTAN 0.206D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.301D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Bounds 0.400D+00 0.200D+00 0.689D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.008 RED 0.101 PRED 0.024 NEXT 0.145 :INFO : DMIXM and Projections 0.200D+00 0.145D+00 :DIRP : |BROYD|= 0.834D-03 |PRATT|= 0.220D-03 ANGLE= 4.0 DEGREES :DIRB : |BROYD|= 0.158D-02 |PRATT|= 0.574D-03 ANGLE= 43.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8473390 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2454615 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071994 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45918921 ------- NiO.scf0 -------- --------- :ITE137:137. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35932E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55108E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583633E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583633E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4658997E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4658997E-03 :DEN : DENSITY INTEGRAL = -1366.44437385 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45105 -2.45105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54741 -2.45105 -1.09635 v5,v5c,v5x -3.54741 -2.45105 -1.09635 :VZERY:v0,v0c,v0x -0.82005 0.00000 -0.82005 v5,v5c,v5x -0.82005 0.00000 -0.82005 :VZERX:v0,v0c,v0x -0.82005 0.00000 -0.82005 v5,v5c,v5x -0.82005 0.00000 -0.82005 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3022 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2502 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 132 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)= -0.8136 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2884774 -4.2884774 -4.2884774 -0.9351951 0.2660059 :EIG00006: 0.2660059 0.2660059 0.2847770 0.2847770 0.3473239 :EIG00011: 0.3473239 0.3473239 0.6251894 1.8055397 1.9105281 :EIG00016: 1.9105281 1.9105281 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.245064 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2239 7.7469 0.0301 0.0000 0.0000 0.0000 2.1127 5.6342 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: 0.0843 -0.3019 6.0223 -4.2661 0.0373 -0.7223 0.0044 -0.7066 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1526 0.1053 0.2016 0.1192 7.7096 0.3201 0.0256 0.1687 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906754 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1281 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8392 0.2612 -0.0455 0.0010 -2.1659 0.0004 -3.1503 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2574 3.8668 0.1660 0.0319 0.2960 0.0081 0.3027 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.987749 :SUM : SUM OF EIGENVALUES = -23.886481322 :XSUM : SUM OF EIGENVALUES = -29.960973059 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.745305842 Phidc= 584.600083441 Eimp-TrlogGimp= -272.485838208 Tr(Sigma*G)/2-Phidc= -305.854777599 = 70.3263450703 sum_i Sigma_oo(i)*n(i)/2= 283.850349625 *n/2= 286.101511456 :EORB -22.479913493 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490887317 Ry :2S 001: 2S -71.170359335 Ry :2PP001: 2P* -61.954778752 Ry :2P 001: 2P -60.669610211 Ry :3S 001: 3S -7.202503265 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655359776 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859648 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.738181 0.000000 19932.503448 19938.241629 :RTO002: 2 14.933051 0.000000 304.071234 319.004284 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8358810 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2436602 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9067545 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98630 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8473390 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2454615 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071994 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027199 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004912 :DIS : CHARGE DISTANCE ( 0.0027199 for atom 1 spin 1) 0.0016056 :BIG check (qbig,qrms,qtot) 0.907D-03 0.138D-02 0.161D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.609914726225106E-008 2 :PLANE: INTERSTITIAL TOTAL 4.14288 DISTAN 0.780D-02 % :CHARG: CLM CHARGE TOTAL 2.90866 DISTAN 0.184D-01 % :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.306D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Bounds 0.100D+00 0.200D+00 0.542D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.059 RED 8.428 PRED 0.145 NEXT 0.018 :INFO : DMIXM and Projections 0.100D+00 0.184D-01 :DIRP : |BROYD|= 0.420D-03 |PRATT|= 0.551D-03 ANGLE= 9.7 DEGREES :DIRB : |BROYD|= 0.110D-02 |PRATT|= 0.243D-02 ANGLE= 37.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8474581 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2453773 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071645 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43698640 ------- NiO.scf0 -------- --------- :ITE138:138. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35935E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55112E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583737E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583737E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4657085E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4657085E-03 :DEN : DENSITY INTEGRAL = -1366.44400054 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45124 -2.45124 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54762 -2.45124 -1.09638 v5,v5c,v5x -3.54762 -2.45124 -1.09638 :VZERY:v0,v0c,v0x -0.82007 0.00000 -0.82007 v5,v5c,v5x -0.82007 0.00000 -0.82007 :VZERX:v0,v0c,v0x -0.82007 0.00000 -0.82007 v5,v5c,v5x -0.82007 0.00000 -0.82007 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3022 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.2501 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 128 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)= -0.8135 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2884987 -4.2884987 -4.2884987 -0.9351711 0.2659954 :EIG00006: 0.2659954 0.2659954 0.2847626 0.2847626 0.3473470 :EIG00011: 0.3473470 0.3473470 0.6252128 1.8055739 1.9105496 :EIG00016: 1.9105496 1.9105496 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.245288 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2239 7.7472 0.0301 0.0000 0.0000 0.0000 2.1128 5.6343 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: 0.0843 -0.3019 6.0223 -4.2661 0.0374 -0.7223 0.0044 -0.7066 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1526 0.1054 0.2016 0.1192 7.7098 0.3201 0.0256 0.1687 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906771 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1280 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8392 0.2612 -0.0454 0.0010 -2.1659 0.0004 -3.1502 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2575 3.8668 0.1660 0.0319 0.2960 0.0081 0.3027 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.987788 :SUM : SUM OF EIGENVALUES = -23.886516289 :XSUM : SUM OF EIGENVALUES = -29.961011944 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.745305842 Phidc= 584.600083441 Eimp-TrlogGimp= -272.485838208 Tr(Sigma*G)/2-Phidc= -305.854777599 = 70.3263450703 sum_i Sigma_oo(i)*n(i)/2= 283.850349625 *n/2= 286.101511456 :EORB -22.479913493 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490915804 Ry :2S 001: 2S -71.170393022 Ry :2PP001: 2P* -61.954811968 Ry :2P 001: 2P -60.669643469 Ry :3S 001: 3S -7.202526207 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655342114 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859651 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.738213 0.000000 19932.503760 19938.241973 :RTO002: 2 14.933316 0.000000 304.071234 319.004550 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8358530 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2438840 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9067710 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98651 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8474581 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2453773 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071645 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022858 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004489 :DIS : CHARGE DISTANCE ( 0.0022858 for atom 1 spin 1) 0.0013674 :BIG check (qbig,qrms,qtot) 0.762D-03 0.116D-02 0.137D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.763973240029008E-008 2 :PLANE: INTERSTITIAL TOTAL 4.14325 DISTAN 0.641D-02 % :CHARG: CLM CHARGE TOTAL 2.90866 DISTAN 0.163D-01 % :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.312D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Bounds 0.113D+00 0.200D+00 0.459D+01 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 3.121 RED 0.886 PRED 0.018 NEXT 0.022 :INFO : DMIXM and Projections 0.113D+00 0.218D-01 :DIRP : |BROYD|= 0.159D-03 |PRATT|= 0.522D-03 ANGLE= 155.8 DEGREES :DIRB : |BROYD|= 0.288D-03 |PRATT|= 0.243D-02 ANGLE= 111.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8474109 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2454126 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071765 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43698243 ------- NiO.scf0 -------- --------- :ITE139:139. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35934E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55110E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583720E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583720E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4657191E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4657191E-03 :DEN : DENSITY INTEGRAL = -1366.44424231 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45117 -2.45117 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54754 -2.45117 -1.09636 v5,v5c,v5x -3.54754 -2.45117 -1.09636 :VZERY:v0,v0c,v0x -0.82006 0.00000 -0.82006 v5,v5c,v5x -0.82006 0.00000 -0.82006 :VZERX:v0,v0c,v0x -0.82006 0.00000 -0.82006 v5,v5c,v5x -0.82006 0.00000 -0.82006 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3022 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 158 LOCAL ORBITAL :E2_0001: E( 2)= 0.2501 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 130 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)= -0.8136 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2884871 -4.2884871 -4.2884871 -0.9351806 0.2660025 :EIG00006: 0.2660025 0.2660025 0.2847704 0.2847704 0.3473378 :EIG00011: 0.3473378 0.3473378 0.6252044 1.8055618 1.9105423 :EIG00016: 1.9105423 1.9105423 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.245330 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2239 7.7472 0.0301 0.0000 0.0000 0.0000 2.1128 5.6344 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: 0.0843 -0.3019 6.0223 -4.2661 0.0374 -0.7223 0.0044 -0.7066 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1526 0.1054 0.2016 0.1192 7.7099 0.3201 0.0256 0.1687 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906778 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1281 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8392 0.2612 -0.0454 0.0010 -2.1659 0.0004 -3.1502 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2575 3.8668 0.1660 0.0319 0.2960 0.0081 0.3027 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.987769 :SUM : SUM OF EIGENVALUES = -23.886459844 :XSUM : SUM OF EIGENVALUES = -29.960925178 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.745305842 Phidc= 584.600083441 Eimp-TrlogGimp= -272.485838208 Tr(Sigma*G)/2-Phidc= -305.854777599 = 70.3263450703 sum_i Sigma_oo(i)*n(i)/2= 283.850349625 *n/2= 286.101511456 :EORB -22.479913493 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490899796 Ry :2S 001: 2S -71.170375547 Ry :2PP001: 2P* -61.954794589 Ry :2P 001: 2P -60.669626082 Ry :3S 001: 3S -7.202513925 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655348071 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859650 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.738193 0.000000 19932.503603 19938.241796 :RTO002: 2 14.933297 0.000000 304.071233 319.004529 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8358643 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2439263 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9067776 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98657 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8474109 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2454126 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071765 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022721 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004523 :DIS : CHARGE DISTANCE ( 0.0022721 for atom 1 spin 1) 0.0013622 :BIG check (qbig,qrms,qtot) 0.757D-03 0.116D-02 0.136D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.768200568295181E-008 2 :PLANE: INTERSTITIAL TOTAL 4.14312 DISTAN 0.642D-02 % :CHARG: CLM CHARGE TOTAL 2.90866 DISTAN 0.163D-01 % :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.319D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Bounds 0.113D+00 0.200D+00 0.479D+01 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 3.188 RED 0.998 PRED 0.022 NEXT 0.021 :INFO : DMIXM and Projections 0.113D+00 0.209D-01 :DIRP : |BROYD|= 0.943D-03 |PRATT|= 0.535D-03 ANGLE= 148.8 DEGREES :DIRB : |BROYD|= 0.217D-02 |PRATT|= 0.243D-02 ANGLE= 87.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8471317 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2456323 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072361 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43698383 ------- NiO.scf0 -------- --------- :ITE140:140. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35928E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55102E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583680E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583680E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4656077E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4656077E-03 :DEN : DENSITY INTEGRAL = -1366.44590412 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45080 -2.45080 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54708 -2.45080 -1.09628 v5,v5c,v5x -3.54708 -2.45080 -1.09628 :VZERY:v0,v0c,v0x -0.82002 0.00000 -0.82002 v5,v5c,v5x -0.82002 0.00000 -0.82002 :VZERX:v0,v0c,v0x -0.82002 0.00000 -0.82002 v5,v5c,v5x -0.82002 0.00000 -0.82002 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3021 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2502 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 132 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)= -0.8136 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 175 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2884090 -4.2884090 -4.2884090 -0.9352376 0.2660540 :EIG00006: 0.2660540 0.2660540 0.2848242 0.2848242 0.3472815 :EIG00011: 0.3472815 0.3472815 0.6251574 1.8054953 1.9105034 :EIG00016: 1.9105034 1.9105034 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.244793 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7467 0.0301 0.0000 0.0000 0.0000 2.1126 5.6341 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: 0.0843 -0.3019 6.0223 -4.2660 0.0373 -0.7223 0.0044 -0.7066 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1526 0.1053 0.2016 0.1192 7.7093 0.3201 0.0256 0.1687 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906822 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1281 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8393 0.2612 -0.0455 0.0010 -2.1660 0.0004 -3.1504 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2574 3.8669 0.1659 0.0319 0.2960 0.0081 0.3027 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.987619 :SUM : SUM OF EIGENVALUES = -23.886021912 :XSUM : SUM OF EIGENVALUES = -29.960220037 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.745305842 Phidc= 584.600083441 Eimp-TrlogGimp= -272.485838208 Tr(Sigma*G)/2-Phidc= -305.854777599 = 70.3263450703 sum_i Sigma_oo(i)*n(i)/2= 283.850349625 *n/2= 286.101511456 :EORB -22.479913493 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490795620 Ry :2S 001: 2S -71.170263783 Ry :2PP001: 2P* -61.954683330 Ry :2P 001: 2P -60.669514781 Ry :3S 001: 3S -7.202431190 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655383299 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859641 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.738005 0.000000 19932.502657 19938.240662 :RTO002: 2 14.933263 0.000000 304.071222 319.004485 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8359258 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2433897 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9068216 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98614 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8471317 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2456323 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072361 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033641 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004674 :DIS : CHARGE DISTANCE ( 0.0033641 for atom 1 spin 1) 0.0019158 :BIG check (qbig,qrms,qtot) 0.112D-02 0.170D-02 0.192D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.683371036356031E-008 2 :PLANE: INTERSTITIAL TOTAL 4.14242 DISTAN 0.927D-02 % :CHARG: CLM CHARGE TOTAL 2.90867 DISTAN 0.199D-01 % :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.323D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Bounds 0.916D-01 0.200D+00 0.955D+01 0.916D-01 :DIRM : MEMORY 8/8 RESCALE 3.233 RED 1.235 PRED 0.021 NEXT 0.010 :INFO : DMIXM and Projections 0.916D-01 0.105D-01 :DIRP : |BROYD|= 0.733D-03 |PRATT|= 0.634D-03 ANGLE= 33.2 DEGREES :DIRB : |BROYD|= 0.249D-02 |PRATT|= 0.243D-02 ANGLE= 96.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8473375 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2454685 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071939 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43701309 ------- NiO.scf0 -------- --------- :ITE141:141. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35932E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55108E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583625E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583625E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4659315E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4659315E-03 :DEN : DENSITY INTEGRAL = -1366.44429769 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45106 -2.45106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54742 -2.45106 -1.09636 v5,v5c,v5x -3.54742 -2.45106 -1.09636 :VZERY:v0,v0c,v0x -0.82005 0.00000 -0.82005 v5,v5c,v5x -0.82005 0.00000 -0.82005 :VZERX:v0,v0c,v0x -0.82005 0.00000 -0.82005 v5,v5c,v5x -0.82005 0.00000 -0.82005 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3022 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.2502 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 132 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)= -0.8136 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2884784 -4.2884784 -4.2884784 -0.9351933 0.2660059 :EIG00006: 0.2660059 0.2660059 0.2847766 0.2847766 0.3473257 :EIG00011: 0.3473257 0.3473257 0.6251918 1.8055429 1.9105299 :EIG00016: 1.9105299 1.9105299 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.245080 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2239 7.7470 0.0301 0.0000 0.0000 0.0000 2.1127 5.6342 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: 0.0843 -0.3019 6.0223 -4.2661 0.0374 -0.7223 0.0044 -0.7066 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1526 0.1053 0.2016 0.1192 7.7096 0.3201 0.0256 0.1687 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906787 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1281 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8392 0.2612 -0.0455 0.0010 -2.1659 0.0004 -3.1503 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2574 3.8668 0.1660 0.0319 0.2960 0.0081 0.3027 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.987750 :SUM : SUM OF EIGENVALUES = -23.886474506 :XSUM : SUM OF EIGENVALUES = -29.960958404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.745305842 Phidc= 584.600083441 Eimp-TrlogGimp= -272.485838208 Tr(Sigma*G)/2-Phidc= -305.854777599 = 70.3263450703 sum_i Sigma_oo(i)*n(i)/2= 283.850349625 *n/2= 286.101511456 :EORB -22.479913493 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490897376 Ry :2S 001: 2S -71.170368191 Ry :2PP001: 2P* -61.954787935 Ry :2P 001: 2P -60.669619359 Ry :3S 001: 3S -7.202504500 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655353647 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859648 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.738175 0.000000 19932.503608 19938.241783 :RTO002: 2 14.933389 0.000000 304.071228 319.004617 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8358786 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2436763 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9067871 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98634 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8473375 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2454685 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071939 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026754 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004562 :DIS : CHARGE DISTANCE ( 0.0026754 for atom 1 spin 1) 0.0015658 :BIG check (qbig,qrms,qtot) 0.892D-03 0.136D-02 0.157D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.477406589109228E-008 2 :PLANE: INTERSTITIAL TOTAL 4.14292 DISTAN 0.760D-02 % :CHARG: CLM CHARGE TOTAL 2.90866 DISTAN 0.182D-01 % :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.330D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Bounds 0.101D+00 0.200D+00 0.112D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.296 RED 0.905 PRED 0.010 NEXT 0.009 :INFO : DMIXM and Projections 0.101D+00 0.892D-02 :DIRP : |BROYD|= 0.355D-04 |PRATT|= 0.586D-03 ANGLE= 137.3 DEGREES :DIRB : |BROYD|= 0.295D-03 |PRATT|= 0.244D-02 ANGLE= 129.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8473331 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2454699 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071970 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43698642 ------- NiO.scf0 -------- --------- :ITE142:142. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35932E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55108E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583604E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583604E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4659934E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4659934E-03 :DEN : DENSITY INTEGRAL = -1366.44422764 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45105 -2.45105 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54741 -2.45105 -1.09636 v5,v5c,v5x -3.54741 -2.45105 -1.09636 :VZERY:v0,v0c,v0x -0.82005 0.00000 -0.82005 v5,v5c,v5x -0.82005 0.00000 -0.82005 :VZERX:v0,v0c,v0x -0.82005 0.00000 -0.82005 v5,v5c,v5x -0.82005 0.00000 -0.82005 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3022 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2501 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 128 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)= -0.8136 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2884808 -4.2884808 -4.2884808 -0.9351930 0.2660036 :EIG00006: 0.2660036 0.2660036 0.2847749 0.2847749 0.3473264 :EIG00011: 0.3473264 0.3473264 0.6251911 1.8055413 1.9105286 :EIG00016: 1.9105286 1.9105286 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.245180 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2239 7.7471 0.0301 0.0000 0.0000 0.0000 2.1128 5.6343 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: 0.0843 -0.3019 6.0223 -4.2661 0.0374 -0.7223 0.0044 -0.7066 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1526 0.1053 0.2016 0.1192 7.7097 0.3201 0.0256 0.1687 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906781 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1281 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8392 0.2612 -0.0455 0.0010 -2.1659 0.0004 -3.1503 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2574 3.8668 0.1660 0.0319 0.2960 0.0081 0.3027 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.987756 :SUM : SUM OF EIGENVALUES = -23.886500874 :XSUM : SUM OF EIGENVALUES = -29.961005334 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.745305842 Phidc= 584.600083441 Eimp-TrlogGimp= -272.485838208 Tr(Sigma*G)/2-Phidc= -305.854777599 = 70.3263450703 sum_i Sigma_oo(i)*n(i)/2= 283.850349625 *n/2= 286.101511456 :EORB -22.479913493 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490901679 Ry :2S 001: 2S -71.170372003 Ry :2PP001: 2P* -61.954791841 Ry :2P 001: 2P -60.669623255 Ry :3S 001: 3S -7.202506955 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655351529 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859648 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.738193 0.000000 19932.503643 19938.241837 :RTO002: 2 14.933348 0.000000 304.071227 319.004574 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8358805 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2437760 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9067812 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98644 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8473331 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2454699 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071970 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025391 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004658 :DIS : CHARGE DISTANCE ( 0.0025391 for atom 1 spin 1) 0.0015024 :BIG check (qbig,qrms,qtot) 0.846D-03 0.129D-02 0.150D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.276907268259304E-008 2 :PLANE: INTERSTITIAL TOTAL 4.14290 DISTAN 0.728D-02 % :CHARG: CLM CHARGE TOTAL 2.90866 DISTAN 0.179D-01 % :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.336D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Bounds 0.103D+00 0.200D+00 0.114D+02 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.361 RED 0.981 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.103D+00 0.875D-02 :DIRP : |BROYD|= 0.589D-04 |PRATT|= 0.584D-03 ANGLE= 158.8 DEGREES :DIRB : |BROYD|= 0.103D-03 |PRATT|= 0.244D-02 ANGLE= 119.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8473165 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2454827 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43698304 ------- NiO.scf0 -------- --------- :ITE143:143. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35932E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55108E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583595E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583595E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4660034E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4660034E-03 :DEN : DENSITY INTEGRAL = -1366.44430266 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45103 -2.45103 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54738 -2.45103 -1.09635 v5,v5c,v5x -3.54738 -2.45103 -1.09635 :VZERY:v0,v0c,v0x -0.82005 0.00000 -0.82005 v5,v5c,v5x -0.82005 0.00000 -0.82005 :VZERX:v0,v0c,v0x -0.82005 0.00000 -0.82005 v5,v5c,v5x -0.82005 0.00000 -0.82005 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3022 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2502 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 133 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)= -0.8136 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2884769 -4.2884769 -4.2884769 -0.9351962 0.2660059 :EIG00006: 0.2660059 0.2660059 0.2847775 0.2847775 0.3473232 :EIG00011: 0.3473232 0.3473232 0.6251883 1.8055372 1.9105261 :EIG00016: 1.9105261 1.9105261 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.245051 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2239 7.7469 0.0301 0.0000 0.0000 0.0000 2.1127 5.6342 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: 0.0843 -0.3019 6.0223 -4.2661 0.0373 -0.7223 0.0044 -0.7066 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1526 0.1053 0.2016 0.1192 7.7096 0.3201 0.0256 0.1687 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906755 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1281 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8392 0.2612 -0.0455 0.0010 -2.1659 0.0004 -3.1503 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2574 3.8668 0.1660 0.0319 0.2960 0.0081 0.3027 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.987747 :SUM : SUM OF EIGENVALUES = -23.886485260 :XSUM : SUM OF EIGENVALUES = -29.960979667 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.745305842 Phidc= 584.600083441 Eimp-TrlogGimp= -272.485838208 Tr(Sigma*G)/2-Phidc= -305.854777599 = 70.3263450703 sum_i Sigma_oo(i)*n(i)/2= 283.850349625 *n/2= 286.101511456 :EORB -22.479913493 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490896947 Ry :2S 001: 2S -71.170366665 Ry :2PP001: 2P* -61.954786562 Ry :2P 001: 2P -60.669617971 Ry :3S 001: 3S -7.202502870 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655353354 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859648 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.738183 0.000000 19932.503601 19938.241784 :RTO002: 2 14.933071 0.000000 304.071226 319.004297 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8358839 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2436476 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9067548 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98629 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8473165 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2454827 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072008 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027228 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005011 :DIS : CHARGE DISTANCE ( 0.0027228 for atom 1 spin 1) 0.0016119 :BIG check (qbig,qrms,qtot) 0.908D-03 0.138D-02 0.161D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.683323951211140E-008 2 :PLANE: INTERSTITIAL TOTAL 4.14286 DISTAN 0.791D-02 % :CHARG: CLM CHARGE TOTAL 2.90866 DISTAN 0.185D-01 % :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.342D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Bounds 0.991D-01 0.200D+00 0.235D+02 0.991D-01 :DIRM : MEMORY 8/8 RESCALE 3.423 RED 1.042 PRED 0.009 NEXT 0.004 :INFO : DMIXM and Projections 0.991D-01 0.426D-02 :DIRP : |BROYD|= 0.402D-03 |PRATT|= 0.620D-03 ANGLE= 147.6 DEGREES :DIRB : |BROYD|= 0.104D-02 |PRATT|= 0.244D-02 ANGLE= 79.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8472177 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2455599 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072223 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43698609 ------- NiO.scf0 -------- --------- :ITE144:144. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35930E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55105E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583603E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583603E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4658686E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4658686E-03 :DEN : DENSITY INTEGRAL = -1366.44475626 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45089 -2.45089 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54721 -2.45089 -1.09632 v5,v5c,v5x -3.54721 -2.45089 -1.09632 :VZERY:v0,v0c,v0x -0.82003 0.00000 -0.82003 v5,v5c,v5x -0.82003 0.00000 -0.82003 :VZERX:v0,v0c,v0x -0.82003 0.00000 -0.82003 v5,v5c,v5x -0.82003 0.00000 -0.82003 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3022 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.2502 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 129 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)= -0.8136 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2884516 -4.2884516 -4.2884516 -0.9352211 0.2660221 :EIG00006: 0.2660221 0.2660221 0.2847938 0.2847938 0.3472981 :EIG00011: 0.3472981 0.3472981 0.6251680 1.8055106 1.9105094 :EIG00016: 1.9105094 1.9105094 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.245059 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7469 0.0301 0.0000 0.0000 0.0000 2.1127 5.6342 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: 0.0843 -0.3019 6.0223 -4.2661 0.0373 -0.7224 0.0044 -0.7066 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1526 0.1053 0.2016 0.1192 7.7096 0.3201 0.0256 0.1687 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906809 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1281 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8392 0.2612 -0.0455 0.0010 -2.1660 0.0004 -3.1503 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2574 3.8669 0.1659 0.0319 0.2960 0.0081 0.3027 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.987709 :SUM : SUM OF EIGENVALUES = -23.886390721 :XSUM : SUM OF EIGENVALUES = -29.960843667 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.745305842 Phidc= 584.600083441 Eimp-TrlogGimp= -272.485838208 Tr(Sigma*G)/2-Phidc= -305.854777599 = 70.3263450703 sum_i Sigma_oo(i)*n(i)/2= 283.850349625 *n/2= 286.101511456 :EORB -22.479913493 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490865417 Ry :2S 001: 2S -71.170330714 Ry :2PP001: 2P* -61.954751014 Ry :2P 001: 2P -60.669582386 Ry :3S 001: 3S -7.202475871 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655375543 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859645 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.738097 0.000000 19932.503305 19938.241402 :RTO002: 2 14.933353 0.000000 304.071225 319.004579 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8359037 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2436551 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9068092 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98637 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8472177 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2455599 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072223 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027995 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004539 :DIS : CHARGE DISTANCE ( 0.0027995 for atom 1 spin 1) 0.0016267 :BIG check (qbig,qrms,qtot) 0.933D-03 0.142D-02 0.163D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.816503497360269E-008 2 :PLANE: INTERSTITIAL TOTAL 4.14258 DISTAN 0.810D-02 % :CHARG: CLM CHARGE TOTAL 2.90866 DISTAN 0.184D-01 % :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.348D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Bounds 0.994D-01 0.200D+00 0.977D+01 0.994D-01 :DIRM : MEMORY 8/8 RESCALE 3.480 RED 0.996 PRED 0.004 NEXT 0.010 :INFO : DMIXM and Projections 0.994D-01 0.102D-01 :DIRP : |BROYD|= 0.407D-03 |PRATT|= 0.648D-03 ANGLE= 114.6 DEGREES :DIRB : |BROYD|= 0.269D-02 |PRATT|= 0.244D-02 ANGLE= 60.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8471543 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2456109 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072349 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43698714 ------- NiO.scf0 -------- --------- :ITE145:145. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35928E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55102E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583756E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583756E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4653364E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4653364E-03 :DEN : DENSITY INTEGRAL = -1366.44543458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45082 -2.45082 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54709 -2.45082 -1.09627 v5,v5c,v5x -3.54709 -2.45082 -1.09627 :VZERY:v0,v0c,v0x -0.82002 0.00000 -0.82002 v5,v5c,v5x -0.82002 0.00000 -0.82002 :VZERX:v0,v0c,v0x -0.82002 0.00000 -0.82002 v5,v5c,v5x -0.82002 0.00000 -0.82002 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3022 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2502 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 128 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)= -0.8136 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2884227 -4.2884227 -4.2884227 -0.9352407 0.2660438 :EIG00006: 0.2660438 0.2660438 0.2848113 0.2848113 0.3472780 :EIG00011: 0.3472780 0.3472780 0.6251546 1.8054949 1.9105005 :EIG00016: 1.9105005 1.9105005 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.244904 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7468 0.0301 0.0000 0.0000 0.0000 2.1126 5.6342 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: 0.0843 -0.3019 6.0223 -4.2660 0.0373 -0.7224 0.0044 -0.7066 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1526 0.1053 0.2016 0.1192 7.7094 0.3201 0.0256 0.1687 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906804 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1281 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8393 0.2612 -0.0455 0.0010 -2.1660 0.0004 -3.1503 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2574 3.8669 0.1659 0.0319 0.2960 0.0081 0.3027 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.987662 :SUM : SUM OF EIGENVALUES = -23.886203186 :XSUM : SUM OF EIGENVALUES = -29.960543774 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.745305842 Phidc= 584.600083441 Eimp-TrlogGimp= -272.485838208 Tr(Sigma*G)/2-Phidc= -305.854777599 = 70.3263450703 sum_i Sigma_oo(i)*n(i)/2= 283.850349625 *n/2= 286.101511456 :EORB -22.479913493 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490819727 Ry :2S 001: 2S -71.170285839 Ry :2PP001: 2P* -61.954705789 Ry :2P 001: 2P -60.669537198 Ry :3S 001: 3S -7.202445378 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655391330 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859642 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.738000 0.000000 19932.502855 19938.240856 :RTO002: 2 14.933025 0.000000 304.071218 319.004243 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8359184 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2435002 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9068040 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98622 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8471543 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2456109 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072349 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031407 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004831 :DIS : CHARGE DISTANCE ( 0.0031407 for atom 1 spin 1) 0.0018119 :BIG check (qbig,qrms,qtot) 0.105D-02 0.159D-02 0.181D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.417333380375987E-008 2 :PLANE: INTERSTITIAL TOTAL 4.14241 DISTAN 0.893D-02 % :CHARG: CLM CHARGE TOTAL 2.90868 DISTAN 0.186D-01 % :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.361D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Bounds 0.978D-01 0.200D+00 0.336D+01 0.978D-01 :DIRM : MEMORY 8/8 RESCALE 3.607 RED 1.017 PRED 0.010 NEXT 0.030 :INFO : DMIXM and Projections 0.978D-01 0.298D-01 :DIRP : |BROYD|= 0.167D-02 |PRATT|= 0.727D-03 ANGLE= 52.5 DEGREES :DIRB : |BROYD|= 0.131D-01 |PRATT|= 0.245D-02 ANGLE= 56.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8474227 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2454359 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071415 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43699618 ------- NiO.scf0 -------- --------- :ITE146:146. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35932E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55103E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1584699E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1584699E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4624875E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4624875E-03 :DEN : DENSITY INTEGRAL = -1366.44411691 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45128 -2.45128 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54744 -2.45128 -1.09617 v5,v5c,v5x -3.54744 -2.45128 -1.09617 :VZERY:v0,v0c,v0x -0.82005 0.00000 -0.82005 v5,v5c,v5x -0.82005 0.00000 -0.82005 :VZERX:v0,v0c,v0x -0.82005 0.00000 -0.82005 v5,v5c,v5x -0.82005 0.00000 -0.82005 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3022 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2502 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 128 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)= -0.8136 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2884616 -4.2884616 -4.2884616 -0.9352408 0.2660322 :EIG00006: 0.2660322 0.2660322 0.2847666 0.2847666 0.3472705 :EIG00011: 0.3472705 0.3472705 0.6251758 1.8055550 1.9105297 :EIG00016: 1.9105297 1.9105297 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.244914 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7468 0.0301 0.0000 0.0000 0.0000 2.1127 5.6341 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: 0.0843 -0.3019 6.0223 -4.2661 0.0373 -0.7224 0.0044 -0.7066 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1526 0.1053 0.2016 0.1192 7.7095 0.3201 0.0256 0.1687 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906899 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1282 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8393 0.2612 -0.0455 0.0010 -2.1661 0.0004 -3.1503 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2574 3.8669 0.1659 0.0319 0.2960 0.0081 0.3027 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.987811 :SUM : SUM OF EIGENVALUES = -23.886564279 :XSUM : SUM OF EIGENVALUES = -29.961195947 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.745305842 Phidc= 584.600083441 Eimp-TrlogGimp= -272.485838208 Tr(Sigma*G)/2-Phidc= -305.854777599 = 70.3263450703 sum_i Sigma_oo(i)*n(i)/2= 283.850349625 *n/2= 286.101511456 :EORB -22.479913493 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490889474 Ry :2S 001: 2S -71.170362511 Ry :2PP001: 2P* -61.954782251 Ry :2P 001: 2P -60.669613665 Ry :3S 001: 3S -7.202487181 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655430160 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859647 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737703 0.000000 19932.503593 19938.241296 :RTO002: 2 14.933264 0.000000 304.071202 319.004467 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8358299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2435100 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9068987 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98624 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8474227 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2454359 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071415 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028808 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003421 :DIS : CHARGE DISTANCE ( 0.0028808 for atom 1 spin 1) 0.0016114 :BIG check (qbig,qrms,qtot) 0.960D-03 0.145D-02 0.161D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.672312864844603E-008 2 :PLANE: INTERSTITIAL TOTAL 4.14305 DISTAN 0.789D-02 % :CHARG: CLM CHARGE TOTAL 2.90873 DISTAN 0.145D-01 % :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.355D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Bounds 0.124D+00 0.200D+00 0.169D+01 0.124D+00 :DIRM : MEMORY 8/8 RESCALE 3.553 RED 0.790 PRED 0.030 NEXT 0.059 :INFO : DMIXM and Projections 0.124D+00 0.592D-01 :DIRP : |BROYD|= 0.318D-02 |PRATT|= 0.802D-03 ANGLE= 6.8 DEGREES :DIRB : |BROYD|= 0.555D-02 |PRATT|= 0.245D-02 ANGLE= 46.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.124 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8483039 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2447697 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9069264 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43695250 ------- NiO.scf0 -------- --------- :ITE147:147. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35952E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55128E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1584996E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1584996E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4622883E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4622883E-03 :DEN : DENSITY INTEGRAL = -1366.43859018 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45249 -2.45249 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54887 -2.45249 -1.09638 v5,v5c,v5x -3.54887 -2.45249 -1.09638 :VZERY:v0,v0c,v0x -0.82018 0.00000 -0.82018 v5,v5c,v5x -0.82018 0.00000 -0.82018 :VZERX:v0,v0c,v0x -0.82018 0.00000 -0.82018 v5,v5c,v5x -0.82018 0.00000 -0.82018 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3024 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 127 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)= -0.8135 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2887046 -4.2887046 -4.2887046 -0.9350816 0.2658755 :EIG00006: 0.2658755 0.2658755 0.2845950 0.2845950 0.3474239 :EIG00011: 0.3474239 0.3474239 0.6253155 1.8057655 1.9106495 :EIG00016: 1.9106495 1.9106495 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.242313 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7442 0.0301 0.0000 0.0000 0.0000 2.1114 5.6329 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: 0.0839 -0.3031 6.0223 -4.2663 0.0385 -0.7016 0.0044 -0.7080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1530 0.1059 0.2015 0.1158 7.7057 0.3249 0.0256 0.1647 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906207 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1276 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8391 0.2595 -0.0455 0.0010 -2.1443 0.0003 -3.1944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2573 3.8680 0.1576 0.0318 0.2978 0.0081 0.3071 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.983888 :SUM : SUM OF EIGENVALUES = -23.889850835 :XSUM : SUM OF EIGENVALUES = -29.948223992 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.797760053 Phidc= 584.794358959 Eimp-TrlogGimp= -272.854692806 Tr(Sigma*G)/2-Phidc= -305.996598906 = 70.3325565385 sum_i Sigma_oo(i)*n(i)/2= 283.901149756 *n/2= 286.221867188 :EORB -22.4903371677 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491229011 Ry :2S 001: 2S -71.170725243 Ry :2PP001: 2P* -61.955143788 Ry :2P 001: 2P -60.669975293 Ry :3S 001: 3S -7.202744923 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655355449 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859675 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737656 0.000000 19932.506791 19938.244447 :RTO002: 2 14.932843 0.000000 304.071246 319.004088 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8354447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2409097 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9062073 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98256 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8483039 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2447697 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9069264 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0053822 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008498 :DIS : CHARGE DISTANCE ( 0.0053822 for atom 1 spin 1) 0.0031160 :BIG check (qbig,qrms,qtot) 0.179D-02 0.272D-02 0.312D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.264734204193295E-007 2 :PLANE: INTERSTITIAL TOTAL 4.14527 DISTAN 0.172D-01 % :CHARG: CLM CHARGE TOTAL 2.90871 DISTAN 0.277D-01 % :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.346D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Bounds 0.640D-01 0.200D+00 0.298D+01 0.640D-01 :DIRM : MEMORY 8/8 RESCALE 3.455 RED 1.934 PRED 0.059 NEXT 0.034 :INFO : DMIXM and Projections 0.640D-01 0.335D-01 :DIRP : |BROYD|= 0.251D-02 |PRATT|= 0.877D-03 ANGLE= 176.7 DEGREES :DIRB : |BROYD|= 0.436D-02 |PRATT|= 0.244D-02 ANGLE= 136.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8475953 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2452944 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071102 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44907618 ------- NiO.scf0 -------- --------- :ITE148:148. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35936E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55108E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1584674E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1584674E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4626934E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4626934E-03 :DEN : DENSITY INTEGRAL = -1366.44239808 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45149 -2.45149 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54771 -2.45149 -1.09622 v5,v5c,v5x -3.54771 -2.45149 -1.09622 :VZERY:v0,v0c,v0x -0.82007 0.00000 -0.82007 v5,v5c,v5x -0.82007 0.00000 -0.82007 :VZERX:v0,v0c,v0x -0.82007 0.00000 -0.82007 v5,v5c,v5x -0.82007 0.00000 -0.82007 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3023 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2501 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 126 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)= -0.8136 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2885305 -4.2885305 -4.2885305 -0.9352057 0.2659832 :EIG00006: 0.2659832 0.2659832 0.2847170 0.2847170 0.3473058 :EIG00011: 0.3473058 0.3473058 0.6252015 1.8055918 1.9105478 :EIG00016: 1.9105478 1.9105478 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.241604 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7435 0.0301 0.0000 0.0000 0.0000 2.1109 5.6326 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: 0.0839 -0.3032 6.0223 -4.2661 0.0385 -0.7018 0.0044 -0.7081 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1530 0.1059 0.2015 0.1157 7.7050 0.3250 0.0256 0.1646 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906275 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1276 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8392 0.2596 -0.0456 0.0010 -2.1444 0.0003 -3.1945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2572 3.8681 0.1575 0.0318 0.2978 0.0081 0.3072 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.983547 :SUM : SUM OF EIGENVALUES = -23.888882705 :XSUM : SUM OF EIGENVALUES = -29.946672089 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.797760053 Phidc= 584.794358959 Eimp-TrlogGimp= -272.854692806 Tr(Sigma*G)/2-Phidc= -305.996598906 = 70.3325565385 sum_i Sigma_oo(i)*n(i)/2= 283.901149756 *n/2= 286.221867188 :EORB -22.4903371677 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490995568 Ry :2S 001: 2S -71.170468864 Ry :2PP001: 2P* -61.954889179 Ry :2P 001: 2P -60.669720529 Ry :3S 001: 3S -7.202559738 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655405212 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859654 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737449 0.000000 19932.504573 19938.242022 :RTO002: 2 14.932823 0.000000 304.071204 319.004027 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8356228 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2402002 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9062748 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98210 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8475953 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2452944 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071102 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0072029 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009657 :DIS : CHARGE DISTANCE ( 0.0072029 for atom 1 spin 1) 0.0040843 :BIG check (qbig,qrms,qtot) 0.240D-02 0.363D-02 0.408D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.132203372112723E-007 2 :PLANE: INTERSTITIAL TOTAL 4.14344 DISTAN 0.223D-01 % :CHARG: CLM CHARGE TOTAL 2.90872 DISTAN 0.367D-01 % :REDuction and DMIX in Broyd: 1.0919 0.2000 :INFO : Dynamic rescale 0.337D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Bounds 0.483D-01 0.200D+00 0.439D+01 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 3.371 RED 1.324 PRED 0.034 NEXT 0.023 :INFO : DMIXM and Projections 0.483D-01 0.228D-01 :DIRP : |BROYD|= 0.232D-02 |PRATT|= 0.839D-03 ANGLE= 3.7 DEGREES :DIRB : |BROYD|= 0.399D-02 |PRATT|= 0.243D-02 ANGLE= 47.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8482447 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2448281 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9069272 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44913719 ------- NiO.scf0 -------- --------- :ITE149:149. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35951E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55127E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1584953E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1584953E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4624345E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4624345E-03 :DEN : DENSITY INTEGRAL = -1366.43974226 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45243 -2.45243 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54880 -2.45243 -1.09637 v5,v5c,v5x -3.54880 -2.45243 -1.09637 :VZERY:v0,v0c,v0x -0.82017 0.00000 -0.82017 v5,v5c,v5x -0.82017 0.00000 -0.82017 :VZERX:v0,v0c,v0x -0.82017 0.00000 -0.82017 v5,v5c,v5x -0.82017 0.00000 -0.82017 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3024 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 125 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)= -0.8135 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2886647 -4.2886647 -4.2886647 -0.9350928 0.2659052 :EIG00006: 0.2659052 0.2659052 0.2846271 0.2846271 0.3474118 :EIG00011: 0.3474118 0.3474118 0.6253102 1.8057574 1.9106492 :EIG00016: 1.9106492 1.9106492 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.242084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7440 0.0301 0.0000 0.0000 0.0000 2.1112 5.6328 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: 0.0839 -0.3031 6.0223 -4.2663 0.0385 -0.7017 0.0044 -0.7080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1530 0.1059 0.2015 0.1158 7.7055 0.3249 0.0256 0.1647 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906245 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1276 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8391 0.2596 -0.0455 0.0010 -2.1443 0.0003 -3.1944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2573 3.8680 0.1576 0.0318 0.2978 0.0081 0.3072 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.983793 :SUM : SUM OF EIGENVALUES = -23.889473111 :XSUM : SUM OF EIGENVALUES = -29.947569884 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.797760053 Phidc= 584.794358959 Eimp-TrlogGimp= -272.854692806 Tr(Sigma*G)/2-Phidc= -305.996598906 = 70.3325565385 sum_i Sigma_oo(i)*n(i)/2= 283.901149756 *n/2= 286.221867188 :EORB -22.4903371677 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491156168 Ry :2S 001: 2S -71.170657595 Ry :2PP001: 2P* -61.955074974 Ry :2P 001: 2P -60.669906601 Ry :3S 001: 3S -7.202703313 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655371631 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859672 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737546 0.000000 19932.506114 19938.243660 :RTO002: 2 14.933002 0.000000 304.071264 319.004266 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8354563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2406805 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9062448 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98238 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8482447 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2448281 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9069272 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0058407 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008026 :DIS : CHARGE DISTANCE ( 0.0058407 for atom 1 spin 1) 0.0033217 :BIG check (qbig,qrms,qtot) 0.195D-02 0.295D-02 0.332D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.397721475383519E-007 2 :PLANE: INTERSTITIAL TOTAL 4.14519 DISTAN 0.180D-01 % :CHARG: CLM CHARGE TOTAL 2.90871 DISTAN 0.298D-01 % :REDuction and DMIX in Broyd: 1.0934 0.2000 :INFO : Dynamic rescale 0.332D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Bounds 0.595D-01 0.200D+00 0.446D+01 0.595D-01 :DIRM : MEMORY 8/8 RESCALE 3.318 RED 0.812 PRED 0.023 NEXT 0.022 :INFO : DMIXM and Projections 0.595D-01 0.224D-01 :DIRP : |BROYD|= 0.345D-02 |PRATT|= 0.824D-03 ANGLE= 3.8 DEGREES :DIRB : |BROYD|= 0.599D-02 |PRATT|= 0.243D-02 ANGLE= 48.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8492226 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2441310 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9066464 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44910630 ------- NiO.scf0 -------- --------- :ITE150:150. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35974E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55155E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585377E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585377E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4620453E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4620453E-03 :DEN : DENSITY INTEGRAL = -1366.43599860 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45384 -2.45384 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.55045 -2.45384 -1.09661 v5,v5c,v5x -3.55045 -2.45384 -1.09661 :VZERY:v0,v0c,v0x -0.82031 0.00000 -0.82031 v5,v5c,v5x -0.82031 0.00000 -0.82031 :VZERX:v0,v0c,v0x -0.82031 0.00000 -0.82031 v5,v5c,v5x -0.82031 0.00000 -0.82031 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3026 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.2499 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 128 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)= -0.8133 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2888587 -4.2888587 -4.2888587 -0.9349250 0.2657944 :EIG00006: 0.2657944 0.2657944 0.2844985 0.2844985 0.3475686 :EIG00011: 0.3475686 0.3475686 0.6254739 1.8060078 1.9108036 :EIG00016: 1.9108036 1.9108036 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.242724 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7447 0.0300 0.0000 0.0000 0.0000 2.1117 5.6330 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: 0.0839 -0.3030 6.0223 -4.2665 0.0385 -0.7015 0.0044 -0.7078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1530 0.1060 0.2015 0.1159 7.7062 0.3248 0.0256 0.1647 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906200 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1276 0.0329 0.0084 0.0000 0.0000 0.0000 0.0135 0.0193 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: 1.6730 -0.8390 0.2596 -0.0453 0.0010 -2.1441 0.0003 -3.1942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2573 3.8680 0.1577 0.0318 0.2977 0.0081 0.3071 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.984143 :SUM : SUM OF EIGENVALUES = -23.890282139 :XSUM : SUM OF EIGENVALUES = -29.948781617 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.797760053 Phidc= 584.794358959 Eimp-TrlogGimp= -272.854692806 Tr(Sigma*G)/2-Phidc= -305.996598906 = 70.3325565385 sum_i Sigma_oo(i)*n(i)/2= 283.901149756 *n/2= 286.221867188 :EORB -22.4903371677 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491379525 Ry :2S 001: 2S -71.170926053 Ry :2PP001: 2P* -61.955338523 Ry :2P 001: 2P -60.670170616 Ry :3S 001: 3S -7.202910999 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655328420 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859699 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737651 0.000000 19932.508253 19938.245904 :RTO002: 2 14.933194 0.000000 304.071363 319.004557 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8352038 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2413214 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9061999 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98273 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8492226 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2441310 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9066464 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039838 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005494 :DIS : CHARGE DISTANCE ( 0.0039838 for atom 1 spin 1) 0.0022666 :BIG check (qbig,qrms,qtot) 0.133D-02 0.201D-02 0.227D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.154013105298638E-008 2 :PLANE: INTERSTITIAL TOTAL 4.14783 DISTAN 0.120D-01 % :CHARG: CLM CHARGE TOTAL 2.90869 DISTAN 0.203D-01 % :REDuction and DMIX in Broyd: 1.0955 0.2000 :INFO : Dynamic rescale 0.326D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Bounds 0.878D-01 0.200D+00 0.315D+01 0.878D-01 :DIRM : MEMORY 8/8 RESCALE 3.257 RED 0.678 PRED 0.022 NEXT 0.032 :INFO : DMIXM and Projections 0.878D-01 0.317D-01 :DIRP : |BROYD|= 0.746D-03 |PRATT|= 0.791D-03 ANGLE= 3.4 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.242D-02 ANGLE= 45.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8494497 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2439674 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9065829 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44906741 ------- NiO.scf0 -------- --------- :ITE151:151. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35979E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55161E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585469E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585469E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4619441E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4619441E-03 :DEN : DENSITY INTEGRAL = -1366.43473133 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45416 -2.45416 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.55082 -2.45416 -1.09666 v5,v5c,v5x -3.55082 -2.45416 -1.09666 :VZERY:v0,v0c,v0x -0.82035 0.00000 -0.82035 v5,v5c,v5x -0.82035 0.00000 -0.82035 :VZERX:v0,v0c,v0x -0.82035 0.00000 -0.82035 v5,v5c,v5x -0.82035 0.00000 -0.82035 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3026 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2499 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 135 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)= -0.8133 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2889141 -4.2889141 -4.2889141 -0.9348897 0.2657599 :EIG00006: 0.2657599 0.2657599 0.2844597 0.2844597 0.3476013 :EIG00011: 0.3476013 0.3476013 0.6255078 1.8060618 1.9108348 :EIG00016: 1.9108348 1.9108348 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.242877 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7448 0.0300 0.0000 0.0000 0.0000 2.1118 5.6330 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: 0.0839 -0.3030 6.0223 -4.2665 0.0385 -0.7015 0.0044 -0.7078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1530 0.1060 0.2015 0.1159 7.7063 0.3248 0.0256 0.1647 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906217 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1276 0.0329 0.0084 0.0000 0.0000 0.0000 0.0135 0.0193 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: 1.6730 -0.8389 0.2596 -0.0453 0.0010 -2.1440 0.0003 -3.1942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2573 3.8680 0.1578 0.0318 0.2977 0.0081 0.3070 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.984253 :SUM : SUM OF EIGENVALUES = -23.890623739 :XSUM : SUM OF EIGENVALUES = -29.949334149 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.797760053 Phidc= 584.794358959 Eimp-TrlogGimp= -272.854692806 Tr(Sigma*G)/2-Phidc= -305.996598906 = 70.3325565385 sum_i Sigma_oo(i)*n(i)/2= 283.901149756 *n/2= 286.221867188 :EORB -22.4903371677 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491453924 Ry :2S 001: 2S -71.171007563 Ry :2PP001: 2P* -61.955419475 Ry :2P 001: 2P -60.670251617 Ry :3S 001: 3S -7.202970000 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655323149 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859705 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737676 0.000000 19932.508962 19938.246638 :RTO002: 2 14.933518 0.000000 304.071385 319.004903 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8351423 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2414744 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9062166 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98283 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8494497 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2439674 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9065829 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035352 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004537 :DIS : CHARGE DISTANCE ( 0.0035352 for atom 1 spin 1) 0.0019945 :BIG check (qbig,qrms,qtot) 0.118D-02 0.178D-02 0.199D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.745508238209501E-008 2 :PLANE: INTERSTITIAL TOTAL 4.14840 DISTAN 0.105D-01 % :CHARG: CLM CHARGE TOTAL 2.90869 DISTAN 0.180D-01 % :REDuction and DMIX in Broyd: 1.0960 0.2000 :INFO : Dynamic rescale 0.320D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Bounds 0.991D-01 0.200D+00 0.393D+01 0.991D-01 :DIRM : MEMORY 8/8 RESCALE 3.198 RED 0.885 PRED 0.032 NEXT 0.025 :INFO : DMIXM and Projections 0.991D-01 0.255D-01 :DIRP : |BROYD|= 0.472D-03 |PRATT|= 0.771D-03 ANGLE= 13.9 DEGREES :DIRB : |BROYD|= 0.107D-02 |PRATT|= 0.242D-02 ANGLE= 32.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8496272 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2438234 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9065494 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44904693 ------- NiO.scf0 -------- --------- :ITE152:152. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35982E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55165E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585522E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585522E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4618227E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4618227E-03 :DEN : DENSITY INTEGRAL = -1366.43240011 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45437 -2.45437 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.55105 -2.45437 -1.09669 v5,v5c,v5x -3.55105 -2.45437 -1.09669 :VZERY:v0,v0c,v0x -0.82037 0.00000 -0.82037 v5,v5c,v5x -0.82037 0.00000 -0.82037 :VZERX:v0,v0c,v0x -0.82037 0.00000 -0.82037 v5,v5c,v5x -0.82037 0.00000 -0.82037 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3027 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.2498 E(BOTTOM)= -0.049 E(TOP)= 0.548 0 1 132 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)= -0.8133 E(BOTTOM)= -1.614 E(TOP)= -0.012 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2889968 -4.2889968 -4.2889968 -0.9348659 0.2657001 :EIG00006: 0.2657001 0.2657001 0.2843958 0.2843958 0.3476244 :EIG00011: 0.3476244 0.3476244 0.6255246 1.8060918 1.9108448 :EIG00016: 1.9108448 1.9108448 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.243352 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7453 0.0300 0.0000 0.0000 0.0000 2.1121 5.6332 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: 0.0839 -0.3029 6.0223 -4.2666 0.0385 -0.7014 0.0044 -0.7078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1530 0.1060 0.2015 0.1159 7.7068 0.3247 0.0256 0.1647 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906178 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1276 0.0328 0.0084 0.0000 0.0000 0.0000 0.0135 0.0193 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: 1.6730 -0.8389 0.2596 -0.0453 0.0010 -2.1439 0.0003 -3.1942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2573 3.8680 0.1578 0.0318 0.2977 0.0081 0.3070 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.984447 :SUM : SUM OF EIGENVALUES = -23.891391792 :XSUM : SUM OF EIGENVALUES = -29.950651968 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.797760053 Phidc= 584.794358959 Eimp-TrlogGimp= -272.854692806 Tr(Sigma*G)/2-Phidc= -305.996598906 = 70.3325565385 sum_i Sigma_oo(i)*n(i)/2= 283.901149756 *n/2= 286.221867188 :EORB -22.4903371677 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491592466 Ry :2S 001: 2S -71.171140331 Ry :2PP001: 2P* -61.955553759 Ry :2P 001: 2P -60.670385741 Ry :3S 001: 3S -7.203056765 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655314487 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859713 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737794 0.000000 19932.510249 19938.248042 :RTO002: 2 14.933365 0.000000 304.071384 319.004749 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8350937 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2419490 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9061781 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98322 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8496272 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2438234 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9065494 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025675 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004503 :DIS : CHARGE DISTANCE ( 0.0025675 for atom 1 spin 1) 0.0015089 :BIG check (qbig,qrms,qtot) 0.856D-03 0.130D-02 0.151D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.009766978241811E-008 2 :PLANE: INTERSTITIAL TOTAL 4.14873 DISTAN 0.836D-02 % :CHARG: CLM CHARGE TOTAL 2.90868 DISTAN 0.133D-01 % :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.313D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Bounds 0.133D+00 0.200D+00 0.409D+01 0.133D+00 :DIRM : MEMORY 8/8 RESCALE 3.134 RED 0.746 PRED 0.025 NEXT 0.024 :INFO : DMIXM and Projections 0.133D+00 0.245D-01 :DIRP : |BROYD|= 0.744D-03 |PRATT|= 0.806D-03 ANGLE= 173.0 DEGREES :DIRB : |BROYD|= 0.133D-02 |PRATT|= 0.241D-02 ANGLE= 131.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.133 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8494119 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2439882 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9065999 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44898765 ------- NiO.scf0 -------- --------- :ITE153:153. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35977E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55158E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585428E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585428E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4619048E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4619048E-03 :DEN : DENSITY INTEGRAL = -1366.43322996 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45405 -2.45405 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.55068 -2.45405 -1.09663 v5,v5c,v5x -3.55068 -2.45405 -1.09663 :VZERY:v0,v0c,v0x -0.82034 0.00000 -0.82034 v5,v5c,v5x -0.82034 0.00000 -0.82034 :VZERX:v0,v0c,v0x -0.82034 0.00000 -0.82034 v5,v5c,v5x -0.82034 0.00000 -0.82034 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3027 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2498 E(BOTTOM)= -0.049 E(TOP)= 0.548 0 1 130 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)= -0.8133 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2889503 -4.2889503 -4.2889503 -0.9349137 0.2657272 :EIG00006: 0.2657272 0.2657272 0.2844268 0.2844268 0.3475773 :EIG00011: 0.3475773 0.3475773 0.6254825 1.8060330 1.9108080 :EIG00016: 1.9108080 1.9108080 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.243119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7451 0.0300 0.0000 0.0000 0.0000 2.1119 5.6331 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: 0.0839 -0.3030 6.0223 -4.2665 0.0385 -0.7015 0.0044 -0.7078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1530 0.1060 0.2015 0.1159 7.7065 0.3247 0.0256 0.1647 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906213 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1276 0.0329 0.0084 0.0000 0.0000 0.0000 0.0135 0.0193 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: 1.6730 -0.8390 0.2596 -0.0453 0.0010 -2.1440 0.0003 -3.1942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2573 3.8680 0.1577 0.0318 0.2977 0.0081 0.3070 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.984367 :SUM : SUM OF EIGENVALUES = -23.891251170 :XSUM : SUM OF EIGENVALUES = -29.950455036 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.797760053 Phidc= 584.794358959 Eimp-TrlogGimp= -272.854692806 Tr(Sigma*G)/2-Phidc= -305.996598906 = 70.3325565385 sum_i Sigma_oo(i)*n(i)/2= 283.901149756 *n/2= 286.221867188 :EORB -22.4903371677 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491534849 Ry :2S 001: 2S -71.171072471 Ry :2PP001: 2P* -61.955486844 Ry :2P 001: 2P -60.670318738 Ry :3S 001: 3S -7.203006966 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655349096 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859707 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737669 0.000000 19932.509693 19938.247362 :RTO002: 2 14.933344 0.000000 304.071383 319.004727 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8351398 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2417156 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9062126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98307 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8494119 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2439882 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9065999 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030927 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004506 :DIS : CHARGE DISTANCE ( 0.0030927 for atom 1 spin 1) 0.0017717 :BIG check (qbig,qrms,qtot) 0.103D-02 0.156D-02 0.177D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.345078451226724E-008 2 :PLANE: INTERSTITIAL TOTAL 4.14812 DISTAN 0.101D-01 % :CHARG: CLM CHARGE TOTAL 2.90869 DISTAN 0.159D-01 % :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.308D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Bounds 0.111D+00 0.200D+00 0.674D+01 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 3.076 RED 1.197 PRED 0.024 NEXT 0.015 :INFO : DMIXM and Projections 0.111D+00 0.148D-01 :DIRP : |BROYD|= 0.105D-03 |PRATT|= 0.794D-03 ANGLE= 11.1 DEGREES :DIRB : |BROYD|= 0.240D-03 |PRATT|= 0.241D-02 ANGLE= 52.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8494487 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2439664 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9065849 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44899370 ------- NiO.scf0 -------- --------- :ITE154:154. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35978E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55159E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585437E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585437E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4619040E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4619040E-03 :DEN : DENSITY INTEGRAL = -1366.43304174 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45410 -2.45410 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.55073 -2.45410 -1.09663 v5,v5c,v5x -3.55073 -2.45410 -1.09663 :VZERY:v0,v0c,v0x -0.82034 0.00000 -0.82034 v5,v5c,v5x -0.82034 0.00000 -0.82034 :VZERX:v0,v0c,v0x -0.82034 0.00000 -0.82034 v5,v5c,v5x -0.82034 0.00000 -0.82034 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3027 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2498 E(BOTTOM)= -0.049 E(TOP)= 0.548 0 1 131 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)= -0.8133 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2889575 -4.2889575 -4.2889575 -0.9349132 0.2657227 :EIG00006: 0.2657227 0.2657227 0.2844217 0.2844217 0.3475765 :EIG00011: 0.3475765 0.3475765 0.6254848 1.8060393 1.9108113 :EIG00016: 1.9108113 1.9108113 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.242930 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7449 0.0300 0.0000 0.0000 0.0000 2.1119 5.6330 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: 0.0839 -0.3030 6.0223 -4.2666 0.0385 -0.7015 0.0044 -0.7078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1530 0.1060 0.2015 0.1159 7.7064 0.3247 0.0256 0.1647 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906225 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1276 0.0329 0.0084 0.0000 0.0000 0.0000 0.0135 0.0193 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: 1.6730 -0.8390 0.2596 -0.0453 0.0010 -2.1440 0.0003 -3.1943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2573 3.8680 0.1577 0.0318 0.2977 0.0081 0.3070 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.984381 :SUM : SUM OF EIGENVALUES = -23.891330409 :XSUM : SUM OF EIGENVALUES = -29.950585769 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.797760053 Phidc= 584.794358959 Eimp-TrlogGimp= -272.854692806 Tr(Sigma*G)/2-Phidc= -305.996598906 = 70.3325565385 sum_i Sigma_oo(i)*n(i)/2= 283.901149756 *n/2= 286.221867188 :EORB -22.4903371677 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491540821 Ry :2S 001: 2S -71.171079958 Ry :2PP001: 2P* -61.955494073 Ry :2P 001: 2P -60.670325993 Ry :3S 001: 3S -7.203014636 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655360005 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859707 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737626 0.000000 19932.509734 19938.247360 :RTO002: 2 14.933427 0.000000 304.071398 319.004825 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8351256 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2415270 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9062250 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98288 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8494487 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2439664 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9065849 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033174 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004112 :DIS : CHARGE DISTANCE ( 0.0033174 for atom 1 spin 1) 0.0018643 :BIG check (qbig,qrms,qtot) 0.111D-02 0.167D-02 0.186D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.858129655116986E-008 2 :PLANE: INTERSTITIAL TOTAL 4.14820 DISTAN 0.106D-01 % :CHARG: CLM CHARGE TOTAL 2.90869 DISTAN 0.170D-01 % :REDuction and DMIX in Broyd: 1.0963 0.2000 :INFO : Dynamic rescale 0.303D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Bounds 0.104D+00 0.200D+00 0.515D+01 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.034 RED 1.067 PRED 0.015 NEXT 0.019 :INFO : DMIXM and Projections 0.104D+00 0.194D-01 :DIRP : |BROYD|= 0.161D-02 |PRATT|= 0.777D-03 ANGLE= 2.9 DEGREES :DIRB : |BROYD|= 0.301D-02 |PRATT|= 0.240D-02 ANGLE= 46.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8499554 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2436033 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9064413 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44899227 ------- NiO.scf0 -------- --------- :ITE155:155. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35989E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55173E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585667E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585667E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4616258E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4616258E-03 :DEN : DENSITY INTEGRAL = -1366.43079298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45482 -2.45482 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.55157 -2.45482 -1.09675 v5,v5c,v5x -3.55157 -2.45482 -1.09675 :VZERY:v0,v0c,v0x -0.82042 0.00000 -0.82042 v5,v5c,v5x -0.82042 0.00000 -0.82042 :VZERX:v0,v0c,v0x -0.82042 0.00000 -0.82042 v5,v5c,v5x -0.82042 0.00000 -0.82042 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3028 E(BOTTOM)= -4.363 E(TOP)= -4.243 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.2497 E(BOTTOM)= -0.049 E(TOP)= 0.548 0 1 130 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)= -0.8132 E(BOTTOM)= -1.614 E(TOP)= -0.012 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2890656 -4.2890656 -4.2890656 -0.9348291 0.2656590 :EIG00006: 0.2656590 0.2656590 0.2843481 0.2843481 0.3476550 :EIG00011: 0.3476550 0.3476550 0.6255665 1.8061661 1.9108878 :EIG00016: 1.9108878 1.9108878 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.243460 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7454 0.0300 0.0000 0.0000 0.0000 2.1122 5.6332 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: 0.0839 -0.3029 6.0223 -4.2667 0.0385 -0.7014 0.0044 -0.7078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1530 0.1060 0.2015 0.1160 7.7069 0.3247 0.0256 0.1647 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906206 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1276 0.0328 0.0084 0.0000 0.0000 0.0000 0.0135 0.0193 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: 1.6730 -0.8389 0.2596 -0.0452 0.0010 -2.1439 0.0003 -3.1942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2573 3.8680 0.1578 0.0318 0.2977 0.0081 0.3070 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.984589 :SUM : SUM OF EIGENVALUES = -23.891859411 :XSUM : SUM OF EIGENVALUES = -29.951411616 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.797760053 Phidc= 584.794358959 Eimp-TrlogGimp= -272.854692806 Tr(Sigma*G)/2-Phidc= -305.996598906 = 70.3325565385 sum_i Sigma_oo(i)*n(i)/2= 283.901149756 *n/2= 286.221867188 :EORB -22.4903371677 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491675622 Ry :2S 001: 2S -71.171234564 Ry :2PP001: 2P* -61.955646726 Ry :2P 001: 2P -60.670478828 Ry :3S 001: 3S -7.203130160 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655340508 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859722 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737685 0.000000 19932.511031 19938.248716 :RTO002: 2 14.933531 0.000000 304.071445 319.004975 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8349935 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2420570 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9062062 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98326 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8499554 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2436033 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9064413 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020745 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002744 :DIS : CHARGE DISTANCE ( 0.0020745 for atom 1 spin 1) 0.0011744 :BIG check (qbig,qrms,qtot) 0.692D-03 0.105D-02 0.117D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.973328660754564E-008 2 :PLANE: INTERSTITIAL TOTAL 4.14954 DISTAN 0.677D-02 % :CHARG: CLM CHARGE TOTAL 2.90868 DISTAN 0.107D-01 % :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.301D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Bounds 0.166D+00 0.200D+00 0.199D+01 0.166D+00 :DIRM : MEMORY 8/8 RESCALE 3.009 RED 0.628 PRED 0.019 NEXT 0.050 :INFO : DMIXM and Projections 0.166D+00 0.502D-01 :DIRP : |BROYD|= 0.314D-02 |PRATT|= 0.781D-03 ANGLE= 3.4 DEGREES :DIRB : |BROYD|= 0.587D-02 |PRATT|= 0.240D-02 ANGLE= 46.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.166 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8509522 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2428837 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9061642 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44896003 ------- NiO.scf0 -------- --------- :ITE156:156. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.36012E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55201E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1586088E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1586088E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4611615E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4611615E-03 :DEN : DENSITY INTEGRAL = -1366.42637723 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45623 -2.45623 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.55322 -2.45623 -1.09698 v5,v5c,v5x -3.55322 -2.45623 -1.09698 :VZERY:v0,v0c,v0x -0.82056 0.00000 -0.82056 v5,v5c,v5x -0.82056 0.00000 -0.82056 :VZERX:v0,v0c,v0x -0.82056 0.00000 -0.82056 v5,v5c,v5x -0.82056 0.00000 -0.82056 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3030 E(BOTTOM)= -4.363 E(TOP)= -4.243 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2496 E(BOTTOM)= -0.049 E(TOP)= 0.548 0 1 131 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)= -0.8131 E(BOTTOM)= -1.614 E(TOP)= -0.012 1 2 185 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2892802 -4.2892802 -4.2892802 -0.9346621 0.2655313 :EIG00006: 0.2655313 0.2655313 0.2842024 0.2842024 0.3478113 :EIG00011: 0.3478113 0.3478113 0.6257266 1.8064124 1.9110367 :EIG00016: 1.9110367 1.9110367 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.244062 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7460 0.0300 0.0000 0.0000 0.0000 2.1127 5.6333 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: 0.0839 -0.3027 6.0223 -4.2669 0.0385 -0.7013 0.0044 -0.7076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1530 0.1061 0.2015 0.1161 7.7075 0.3246 0.0256 0.1648 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906191 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1276 0.0328 0.0084 0.0000 0.0000 0.0000 0.0135 0.0193 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: 1.6730 -0.8387 0.2596 -0.0451 0.0010 -2.1437 0.0003 -3.1940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2573 3.8680 0.1579 0.0318 0.2976 0.0081 0.3069 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.984990 :SUM : SUM OF EIGENVALUES = -23.892923893 :XSUM : SUM OF EIGENVALUES = -29.953069384 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.797760053 Phidc= 584.794358959 Eimp-TrlogGimp= -272.854692806 Tr(Sigma*G)/2-Phidc= -305.996598906 = 70.3325565385 sum_i Sigma_oo(i)*n(i)/2= 283.901149756 *n/2= 286.221867188 :EORB -22.4903371677 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491939534 Ry :2S 001: 2S -71.171536726 Ry :2PP001: 2P* -61.955945023 Ry :2P 001: 2P -60.670777486 Ry :3S 001: 3S -7.203359111 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655298175 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859750 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737828 0.000000 19932.513532 19938.251360 :RTO002: 2 14.934132 0.000000 304.071536 319.005668 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8347372 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2426592 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9061911 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98359 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8509522 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2428837 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9061642 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002283 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000461 :DIS : CHARGE DISTANCE ( 0.0002283 for atom 1 spin 1) 0.0001372 :BIG check (qbig,qrms,qtot) 0.761D-04 0.116D-03 0.137D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.033031860837513E-010 2 :PLANE: INTERSTITIAL TOTAL 4.15216 DISTAN 0.839D-03 % :CHARG: CLM CHARGE TOTAL 2.90866 DISTAN 0.128D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.300D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Bounds 0.331D+00 0.200D+00 0.279D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.998 RED 0.120 PRED 0.050 NEXT 0.359 :INFO : DMIXM and Projections 0.200D+00 0.359D+00 :DIRP : |BROYD|= 0.238D-03 |PRATT|= 0.117D-03 ANGLE= 17.1 DEGREES :DIRB : |BROYD|= 0.481D-03 |PRATT|= 0.348D-03 ANGLE= 42.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8510252 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2428184 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9061564 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44890537 ------- NiO.scf0 -------- --------- :ITE157:157. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.36013E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55203E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1586123E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1586123E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4610703E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4610703E-03 :DEN : DENSITY INTEGRAL = -1366.42600424 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45633 -2.45633 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.55333 -2.45633 -1.09700 v5,v5c,v5x -3.55333 -2.45633 -1.09700 :VZERY:v0,v0c,v0x -0.82057 0.00000 -0.82057 v5,v5c,v5x -0.82057 0.00000 -0.82057 :VZERX:v0,v0c,v0x -0.82057 0.00000 -0.82057 v5,v5c,v5x -0.82057 0.00000 -0.82057 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3030 E(BOTTOM)= -4.363 E(TOP)= -4.243 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2496 E(BOTTOM)= -0.049 E(TOP)= 0.548 0 1 127 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)= -0.8130 E(BOTTOM)= -1.614 E(TOP)= -0.012 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2893006 -4.2893006 -4.2893006 -0.9346444 0.2655177 :EIG00006: 0.2655177 0.2655177 0.2841876 0.2841876 0.3478296 :EIG00011: 0.3478296 0.3478296 0.6257395 1.8064285 1.9110465 :EIG00016: 1.9110465 1.9110465 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.251841 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7538 0.0300 0.0000 0.0000 0.0000 2.1156 5.6382 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: 0.0841 -0.3019 6.0222 -4.2670 0.0386 -0.6998 0.0044 -0.7081 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1528 0.1088 0.2016 0.1280 7.7152 0.3107 0.0256 0.1795 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1277 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8387 0.2591 -0.0451 0.0010 -2.1509 0.0003 -3.1963 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2584 3.8686 0.1816 0.0318 0.2897 0.0081 0.2961 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.993540 :SUM : SUM OF EIGENVALUES = -23.890658202 :XSUM : SUM OF EIGENVALUES = -29.932005551 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.784186637 Phidc= 584.942489603 Eimp-TrlogGimp= -273.294528064 Tr(Sigma*G)/2-Phidc= -306.158302966 = 70.3312075377 sum_i Sigma_oo(i)*n(i)/2= 283.889436051 *n/2= 286.288877063 :EORB -22.502222198 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491965024 Ry :2S 001: 2S -71.171563635 Ry :2PP001: 2P* -61.955971820 Ry :2P 001: 2P -60.670804293 Ry :3S 001: 3S -7.203380626 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655279422 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859752 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737884 0.000000 19932.513734 19938.251618 :RTO002: 2 14.934405 0.000000 304.071525 319.005930 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8351219 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2504389 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9063729 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99193 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8510252 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2428184 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9061564 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0101118 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001641 :DIS : CHARGE DISTANCE ( 0.0101118 for atom 1 spin 1) 0.0051379 :BIG check (qbig,qrms,qtot) 0.337D-02 0.506D-02 0.514D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.126288580015630E-007 2 :PLANE: INTERSTITIAL TOTAL 4.15233 DISTAN 0.309D-01 % :CHARG: CLM CHARGE TOTAL 2.90866 DISTAN 0.514D-01 % :REDuction and DMIX in Broyd: 1.0898 0.2000 :INFO : Dynamic rescale 0.300D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Bounds 0.100D+00 0.200D+00 0.106D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.999 RED 9.999 PRED 0.359 NEXT 0.009 :INFO : DMIXM and Projections 0.100D+00 0.943D-02 :DIRP : |BROYD|= 0.127D-02 |PRATT|= 0.215D-02 ANGLE= 3.7 DEGREES :DIRB : |BROYD|= 0.238D-02 |PRATT|= 0.695D-02 ANGLE= 47.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8506248 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2431218 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9062534 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45842287 ------- NiO.scf0 -------- --------- :ITE158:158. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.36004E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55192E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585945E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585945E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4612947E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4612947E-03 :DEN : DENSITY INTEGRAL = -1366.42787230 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45576 -2.45576 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.55267 -2.45576 -1.09690 v5,v5c,v5x -3.55267 -2.45576 -1.09690 :VZERY:v0,v0c,v0x -0.82051 0.00000 -0.82051 v5,v5c,v5x -0.82051 0.00000 -0.82051 :VZERX:v0,v0c,v0x -0.82051 0.00000 -0.82051 v5,v5c,v5x -0.82051 0.00000 -0.82051 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3029 E(BOTTOM)= -4.363 E(TOP)= -4.243 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.2496 E(BOTTOM)= -0.049 E(TOP)= 0.548 0 1 132 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)= -0.8131 E(BOTTOM)= -1.614 E(TOP)= -0.012 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2892072 -4.2892072 -4.2892072 -0.9347196 0.2655750 :EIG00006: 0.2655750 0.2655750 0.2842521 0.2842521 0.3477568 :EIG00011: 0.3477568 0.3477568 0.6256724 1.8063302 1.9109871 :EIG00016: 1.9109871 1.9109871 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.251712 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7537 0.0300 0.0000 0.0000 0.0000 2.1154 5.6383 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: 0.0841 -0.3019 6.0222 -4.2669 0.0386 -0.6999 0.0044 -0.7082 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1528 0.1088 0.2016 0.1280 7.7151 0.3108 0.0256 0.1795 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906410 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1277 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8388 0.2591 -0.0452 0.0010 -2.1510 0.0003 -3.1964 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2584 3.8686 0.1816 0.0318 0.2897 0.0081 0.2962 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.993369 :SUM : SUM OF EIGENVALUES = -23.890200646 :XSUM : SUM OF EIGENVALUES = -29.931291558 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.784186637 Phidc= 584.942489603 Eimp-TrlogGimp= -273.294528064 Tr(Sigma*G)/2-Phidc= -306.158302966 = 70.3312075377 sum_i Sigma_oo(i)*n(i)/2= 283.889436051 *n/2= 286.288877063 :EORB -22.502222198 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491848462 Ry :2S 001: 2S -71.171432911 Ry :2PP001: 2P* -61.955842458 Ry :2P 001: 2P -60.670674805 Ry :3S 001: 3S -7.203281305 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655319192 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859740 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737722 0.000000 19932.512666 19938.250388 :RTO002: 2 14.934204 0.000000 304.071508 319.005712 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8352144 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2503098 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9064097 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99193 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8506248 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2431218 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9062534 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0095331 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001134 :DIS : CHARGE DISTANCE ( 0.0095331 for atom 1 spin 1) 0.0048232 :BIG check (qbig,qrms,qtot) 0.318D-02 0.477D-02 0.482D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.620239830058994E-007 2 :PLANE: INTERSTITIAL TOTAL 4.15129 DISTAN 0.290D-01 % :CHARG: CLM CHARGE TOTAL 2.90867 DISTAN 0.485D-01 % :REDuction and DMIX in Broyd: 1.0904 0.2000 :INFO : Dynamic rescale 0.300D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Bounds 0.106D+00 0.200D+00 0.101D+02 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 3.001 RED 0.942 PRED 0.009 NEXT 0.010 :INFO : DMIXM and Projections 0.106D+00 0.987D-02 :DIRP : |BROYD|= 0.133D-02 |PRATT|= 0.214D-02 ANGLE= 175.3 DEGREES :DIRB : |BROYD|= 0.252D-02 |PRATT|= 0.695D-02 ANGLE= 132.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8510418 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2427931 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9061651 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45844302 ------- NiO.scf0 -------- --------- :ITE159:159. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.36014E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55204E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1586136E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1586136E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4610492E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4610492E-03 :DEN : DENSITY INTEGRAL = -1366.42585295 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45635 -2.45635 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.55335 -2.45635 -1.09701 v5,v5c,v5x -3.55335 -2.45635 -1.09701 :VZERY:v0,v0c,v0x -0.82057 0.00000 -0.82057 v5,v5c,v5x -0.82057 0.00000 -0.82057 :VZERX:v0,v0c,v0x -0.82057 0.00000 -0.82057 v5,v5c,v5x -0.82057 0.00000 -0.82057 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3030 E(BOTTOM)= -4.363 E(TOP)= -4.243 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2496 E(BOTTOM)= -0.049 E(TOP)= 0.548 0 1 124 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)= -0.8130 E(BOTTOM)= -1.614 E(TOP)= -0.012 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2893108 -4.2893108 -4.2893108 -0.9346338 0.2655100 :EIG00006: 0.2655100 0.2655100 0.2841799 0.2841799 0.3478417 :EIG00011: 0.3478417 0.3478417 0.6257449 1.8064324 1.9110488 :EIG00016: 1.9110488 1.9110488 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.252227 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7542 0.0300 0.0000 0.0000 0.0000 2.1157 5.6385 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: 0.0841 -0.3019 6.0222 -4.2670 0.0386 -0.6998 0.0044 -0.7081 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1528 0.1088 0.2016 0.1281 7.7155 0.3107 0.0256 0.1795 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906339 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1277 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8387 0.2591 -0.0451 0.0010 -2.1508 0.0003 -3.1962 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2584 3.8686 0.1816 0.0318 0.2897 0.0081 0.2961 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.993564 :SUM : SUM OF EIGENVALUES = -23.890692385 :XSUM : SUM OF EIGENVALUES = -29.932065105 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.784186637 Phidc= 584.942489603 Eimp-TrlogGimp= -273.294528064 Tr(Sigma*G)/2-Phidc= -306.158302966 = 70.3312075377 sum_i Sigma_oo(i)*n(i)/2= 283.889436051 *n/2= 286.288877063 :EORB -22.502222198 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491978006 Ry :2S 001: 2S -71.171576579 Ry :2PP001: 2P* -61.955984805 Ry :2P 001: 2P -60.670817274 Ry :3S 001: 3S -7.203391210 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655258442 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859753 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737992 0.000000 19932.513819 19938.251811 :RTO002: 2 14.934225 0.000000 304.071510 319.005736 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8351280 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2508246 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9063392 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99229 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8510418 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2427931 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9061651 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0106801 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001213 :DIS : CHARGE DISTANCE ( 0.0106801 for atom 1 spin 1) 0.0054007 :BIG check (qbig,qrms,qtot) 0.356D-02 0.534D-02 0.540D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.526094671572245E-007 2 :PLANE: INTERSTITIAL TOTAL 4.15237 DISTAN 0.324D-01 % :CHARG: CLM CHARGE TOTAL 2.90866 DISTAN 0.543D-01 % :REDuction and DMIX in Broyd: 1.0893 0.2000 :INFO : Dynamic rescale 0.300D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Bounds 0.948D-01 0.200D+00 0.149D+02 0.948D-01 :DIRM : MEMORY 8/8 RESCALE 2.998 RED 1.119 PRED 0.010 NEXT 0.007 :INFO : DMIXM and Projections 0.948D-01 0.669D-02 :DIRP : |BROYD|= 0.312D-02 |PRATT|= 0.213D-02 ANGLE= 4.8 DEGREES :DIRB : |BROYD|= 0.593D-02 |PRATT|= 0.695D-02 ANGLE= 48.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8500619 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2435667 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9063714 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45841471 ------- NiO.scf0 -------- --------- :ITE160:160. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35992E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55175E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585684E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585684E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4616175E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4616175E-03 :DEN : DENSITY INTEGRAL = -1366.43052059 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45498 -2.45498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.55175 -2.45498 -1.09677 v5,v5c,v5x -3.55175 -2.45498 -1.09677 :VZERY:v0,v0c,v0x -0.82043 0.00000 -0.82043 v5,v5c,v5x -0.82043 0.00000 -0.82043 :VZERX:v0,v0c,v0x -0.82043 0.00000 -0.82043 v5,v5c,v5x -0.82043 0.00000 -0.82043 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3028 E(BOTTOM)= -4.363 E(TOP)= -4.243 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2497 E(BOTTOM)= -0.049 E(TOP)= 0.548 0 1 129 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)= -0.8132 E(BOTTOM)= -1.614 E(TOP)= -0.012 1 2 185 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2890694 -4.2890694 -4.2890694 -0.9348351 0.2656614 :EIG00006: 0.2656614 0.2656614 0.2843481 0.2843481 0.3476426 :EIG00011: 0.3476426 0.3476426 0.6255750 1.8061929 1.9109039 :EIG00016: 1.9109039 1.9109039 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.251320 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7533 0.0300 0.0000 0.0000 0.0000 2.1151 5.6382 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: 0.0841 -0.3020 6.0222 -4.2668 0.0386 -0.7000 0.0044 -0.7083 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1527 0.1087 0.2016 0.1279 7.7147 0.3109 0.0256 0.1794 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906514 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1278 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8389 0.2591 -0.0453 0.0010 -2.1512 0.0003 -3.1965 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2584 3.8687 0.1815 0.0318 0.2897 0.0081 0.2962 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.993116 :SUM : SUM OF EIGENVALUES = -23.889550779 :XSUM : SUM OF EIGENVALUES = -29.930275698 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.784186637 Phidc= 584.942489603 Eimp-TrlogGimp= -273.294528064 Tr(Sigma*G)/2-Phidc= -306.158302966 = 70.3312075377 sum_i Sigma_oo(i)*n(i)/2= 283.889436051 *n/2= 286.288877063 :EORB -22.502222198 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491679646 Ry :2S 001: 2S -71.171244465 Ry :2PP001: 2P* -61.955655940 Ry :2P 001: 2P -60.670488108 Ry :3S 001: 3S -7.203135077 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655399143 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859724 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737367 0.000000 19932.511183 19938.248549 :RTO002: 2 14.934219 0.000000 304.071499 319.005718 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8353307 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2499176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9065141 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99176 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8500619 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2435667 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9063714 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0084411 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001171 :DIS : CHARGE DISTANCE ( 0.0084411 for atom 1 spin 1) 0.0042791 :BIG check (qbig,qrms,qtot) 0.281D-02 0.422D-02 0.428D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.810995323639242E-007 2 :PLANE: INTERSTITIAL TOTAL 4.14982 DISTAN 0.256D-01 % :CHARG: CLM CHARGE TOTAL 2.90868 DISTAN 0.429D-01 % :REDuction and DMIX in Broyd: 1.0915 0.2000 :INFO : Dynamic rescale 0.300D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Bounds 0.120D+00 0.200D+00 0.142D+02 0.120D+00 :DIRM : MEMORY 8/8 RESCALE 2.995 RED 0.791 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.120D+00 0.702D-02 :DIRP : |BROYD|= 0.841D-03 |PRATT|= 0.212D-02 ANGLE= 4.8 DEGREES :DIRB : |BROYD|= 0.161D-02 |PRATT|= 0.695D-02 ANGLE= 48.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8497958 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2437765 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9064277 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45847454 ------- NiO.scf0 -------- --------- :ITE161:161. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35986E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55167E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585558E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585558E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4617447E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4617447E-03 :DEN : DENSITY INTEGRAL = -1366.43179392 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45461 -2.45461 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.55131 -2.45461 -1.09671 v5,v5c,v5x -3.55131 -2.45461 -1.09671 :VZERY:v0,v0c,v0x -0.82039 0.00000 -0.82039 v5,v5c,v5x -0.82039 0.00000 -0.82039 :VZERX:v0,v0c,v0x -0.82039 0.00000 -0.82039 v5,v5c,v5x -0.82039 0.00000 -0.82039 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3027 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2498 E(BOTTOM)= -0.049 E(TOP)= 0.548 0 1 127 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)= -0.8133 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2890039 -4.2890039 -4.2890039 -0.9348889 0.2657026 :EIG00006: 0.2657026 0.2657026 0.2843937 0.2843937 0.3475895 :EIG00011: 0.3475895 0.3475895 0.6255294 1.8061281 1.9108647 :EIG00016: 1.9108647 1.9108647 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.251240 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7532 0.0300 0.0000 0.0000 0.0000 2.1150 5.6382 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: 0.0841 -0.3021 6.0222 -4.2667 0.0386 -0.7000 0.0044 -0.7083 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1527 0.1087 0.2016 0.1279 7.7146 0.3109 0.0256 0.1794 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906547 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1279 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8389 0.2591 -0.0453 0.0010 -2.1513 0.0003 -3.1966 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2584 3.8687 0.1815 0.0318 0.2897 0.0081 0.2963 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.992997 :SUM : SUM OF EIGENVALUES = -23.889231374 :XSUM : SUM OF EIGENVALUES = -29.929775676 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.784186637 Phidc= 584.942489603 Eimp-TrlogGimp= -273.294528064 Tr(Sigma*G)/2-Phidc= -306.158302966 = 70.3312075377 sum_i Sigma_oo(i)*n(i)/2= 283.889436051 *n/2= 286.288877063 :EORB -22.502222198 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491599295 Ry :2S 001: 2S -71.171155069 Ry :2PP001: 2P* -61.955567438 Ry :2P 001: 2P -60.670399523 Ry :3S 001: 3S -7.203065554 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655434103 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859716 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737208 0.000000 19932.510477 19938.247685 :RTO002: 2 14.934047 0.000000 304.071490 319.005537 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8353871 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2498376 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9065466 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99177 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8497958 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2437765 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9064277 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0080408 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000970 :DIS : CHARGE DISTANCE ( 0.0080408 for atom 1 spin 1) 0.0040689 :BIG check (qbig,qrms,qtot) 0.268D-02 0.402D-02 0.407D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.536163920569567E-007 2 :PLANE: INTERSTITIAL TOTAL 4.14913 DISTAN 0.243D-01 % :CHARG: CLM CHARGE TOTAL 2.90868 DISTAN 0.409D-01 % :REDuction and DMIX in Broyd: 1.0919 0.2000 :INFO : Dynamic rescale 0.300D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Bounds 0.126D+00 0.200D+00 0.133D+02 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 3.005 RED 0.953 PRED 0.007 NEXT 0.008 :INFO : DMIXM and Projections 0.126D+00 0.754D-02 :DIRP : |BROYD|= 0.390D-03 |PRATT|= 0.212D-02 ANGLE= 174.9 DEGREES :DIRB : |BROYD|= 0.747D-03 |PRATT|= 0.695D-02 ANGLE= 131.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8499191 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2436792 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9064017 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45848850 ------- NiO.scf0 -------- --------- :ITE162:162. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35989E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55171E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585616E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585616E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4616786E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4616786E-03 :DEN : DENSITY INTEGRAL = -1366.43121272 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45478 -2.45478 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.55151 -2.45478 -1.09674 v5,v5c,v5x -3.55151 -2.45478 -1.09674 :VZERY:v0,v0c,v0x -0.82041 0.00000 -0.82041 v5,v5c,v5x -0.82041 0.00000 -0.82041 :VZERX:v0,v0c,v0x -0.82041 0.00000 -0.82041 v5,v5c,v5x -0.82041 0.00000 -0.82041 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3028 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2498 E(BOTTOM)= -0.049 E(TOP)= 0.548 0 1 128 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)= -0.8133 E(BOTTOM)= -1.614 E(TOP)= -0.012 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2890340 -4.2890340 -4.2890340 -0.9348643 0.2656836 :EIG00006: 0.2656836 0.2656836 0.2843727 0.2843727 0.3476137 :EIG00011: 0.3476137 0.3476137 0.6255502 1.8061577 1.9108826 :EIG00016: 1.9108826 1.9108826 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.250983 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7530 0.0300 0.0000 0.0000 0.0000 2.1150 5.6380 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: 0.0841 -0.3021 6.0222 -4.2667 0.0386 -0.7000 0.0044 -0.7083 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1527 0.1087 0.2016 0.1279 7.7144 0.3109 0.0256 0.1794 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906536 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1278 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8389 0.2591 -0.0453 0.0010 -2.1512 0.0003 -3.1966 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2584 3.8687 0.1815 0.0318 0.2897 0.0081 0.2962 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.993047 :SUM : SUM OF EIGENVALUES = -23.889385211 :XSUM : SUM OF EIGENVALUES = -29.930013351 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.784186637 Phidc= 584.942489603 Eimp-TrlogGimp= -273.294528064 Tr(Sigma*G)/2-Phidc= -306.158302966 = 70.3312075377 sum_i Sigma_oo(i)*n(i)/2= 283.889436051 *n/2= 286.288877063 :EORB -22.502222198 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491635406 Ry :2S 001: 2S -71.171195551 Ry :2PP001: 2P* -61.955607469 Ry :2P 001: 2P -60.670439596 Ry :3S 001: 3S -7.203097512 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655418483 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859719 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737275 0.000000 19932.510788 19938.248063 :RTO002: 2 14.934231 0.000000 304.071494 319.005725 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8353605 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2495806 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9065362 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99148 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8499191 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2436792 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9064017 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0077952 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001140 :DIS : CHARGE DISTANCE ( 0.0077952 for atom 1 spin 1) 0.0039546 :BIG check (qbig,qrms,qtot) 0.260D-02 0.390D-02 0.395D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.432323096563031E-007 2 :PLANE: INTERSTITIAL TOTAL 4.14945 DISTAN 0.238D-01 % :CHARG: CLM CHARGE TOTAL 2.90868 DISTAN 0.397D-01 % :REDuction and DMIX in Broyd: 1.0921 0.2000 :INFO : Dynamic rescale 0.301D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Bounds 0.130D+00 0.200D+00 0.137D+02 0.130D+00 :DIRM : MEMORY 8/8 RESCALE 3.013 RED 0.971 PRED 0.008 NEXT 0.007 :INFO : DMIXM and Projections 0.130D+00 0.728D-02 :DIRP : |BROYD|= 0.395D-03 |PRATT|= 0.215D-02 ANGLE= 3.9 DEGREES :DIRB : |BROYD|= 0.727D-03 |PRATT|= 0.695D-02 ANGLE= 49.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.130 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8497972 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2437712 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9064316 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45848736 ------- NiO.scf0 -------- --------- :ITE163:163. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35986E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55168E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585561E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585561E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4617477E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4617477E-03 :DEN : DENSITY INTEGRAL = -1366.43170304 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45461 -2.45461 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.55131 -2.45461 -1.09671 v5,v5c,v5x -3.55131 -2.45461 -1.09671 :VZERY:v0,v0c,v0x -0.82039 0.00000 -0.82039 v5,v5c,v5x -0.82039 0.00000 -0.82039 :VZERX:v0,v0c,v0x -0.82039 0.00000 -0.82039 v5,v5c,v5x -0.82039 0.00000 -0.82039 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3027 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2498 E(BOTTOM)= -0.049 E(TOP)= 0.548 0 1 130 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)= -0.8133 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2890081 -4.2890081 -4.2890081 -0.9348876 0.2656990 :EIG00006: 0.2656990 0.2656990 0.2843902 0.2843902 0.3475911 :EIG00011: 0.3475911 0.3475911 0.6255293 1.8061275 1.9108639 :EIG00016: 1.9108639 1.9108639 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.250990 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7530 0.0300 0.0000 0.0000 0.0000 2.1149 5.6380 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: 0.0841 -0.3021 6.0222 -4.2667 0.0386 -0.7000 0.0044 -0.7083 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1527 0.1087 0.2016 0.1279 7.7144 0.3109 0.0256 0.1794 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906527 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1278 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8389 0.2591 -0.0453 0.0010 -2.1512 0.0003 -3.1966 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2584 3.8687 0.1815 0.0318 0.2897 0.0081 0.2963 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.993002 :SUM : SUM OF EIGENVALUES = -23.889278133 :XSUM : SUM OF EIGENVALUES = -29.929853127 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.784186637 Phidc= 584.942489603 Eimp-TrlogGimp= -273.294528064 Tr(Sigma*G)/2-Phidc= -306.158302966 = 70.3312075377 sum_i Sigma_oo(i)*n(i)/2= 283.889436051 *n/2= 286.288877063 :EORB -22.502222198 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491603560 Ry :2S 001: 2S -71.171159400 Ry :2PP001: 2P* -61.955571745 Ry :2P 001: 2P -60.670403832 Ry :3S 001: 3S -7.203069890 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655431204 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859716 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737228 0.000000 19932.510492 19938.247720 :RTO002: 2 14.933956 0.000000 304.071487 319.005443 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8353878 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2495872 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9065275 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99150 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8497972 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2437712 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9064316 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076709 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000754 :DIS : CHARGE DISTANCE ( 0.0076709 for atom 1 spin 1) 0.0038731 :BIG check (qbig,qrms,qtot) 0.256D-02 0.384D-02 0.387D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.328422462457544E-007 2 :PLANE: INTERSTITIAL TOTAL 4.14912 DISTAN 0.233D-01 % :CHARG: CLM CHARGE TOTAL 2.90868 DISTAN 0.391D-01 % :REDuction and DMIX in Broyd: 1.0923 0.2000 :INFO : Dynamic rescale 0.302D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Bounds 0.132D+00 0.200D+00 0.139D+02 0.132D+00 :DIRM : MEMORY 8/8 RESCALE 3.021 RED 0.984 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.132D+00 0.717D-02 :DIRP : |BROYD|= 0.252D-03 |PRATT|= 0.214D-02 ANGLE= 6.0 DEGREES :DIRB : |BROYD|= 0.514D-03 |PRATT|= 0.695D-02 ANGLE= 47.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.132 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8497150 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2438380 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9064470 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45849030 ------- NiO.scf0 -------- --------- :ITE164:164. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35984E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55165E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585523E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585523E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4617686E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4617686E-03 :DEN : DENSITY INTEGRAL = -1366.43217859 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45449 -2.45449 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.55118 -2.45449 -1.09669 v5,v5c,v5x -3.55118 -2.45449 -1.09669 :VZERY:v0,v0c,v0x -0.82038 0.00000 -0.82038 v5,v5c,v5x -0.82038 0.00000 -0.82038 :VZERX:v0,v0c,v0x -0.82038 0.00000 -0.82038 v5,v5c,v5x -0.82038 0.00000 -0.82038 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3027 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2498 E(BOTTOM)= -0.049 E(TOP)= 0.548 0 1 131 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)= -0.8133 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2889848 -4.2889848 -4.2889848 -0.9349041 0.2657143 :EIG00006: 0.2657143 0.2657143 0.2844068 0.2844068 0.3475747 :EIG00011: 0.3475747 0.3475747 0.6255158 1.8061082 1.9108527 :EIG00016: 1.9108527 1.9108527 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.251033 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7530 0.0300 0.0000 0.0000 0.0000 2.1149 5.6381 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: 0.0841 -0.3021 6.0222 -4.2667 0.0386 -0.7000 0.0044 -0.7083 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1527 0.1087 0.2016 0.1279 7.7144 0.3109 0.0256 0.1794 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906574 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1279 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6731 -0.8389 0.2591 -0.0453 0.0010 -2.1513 0.0003 -3.1967 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2584 3.8687 0.1815 0.0318 0.2897 0.0081 0.2963 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.992959 :SUM : SUM OF EIGENVALUES = -23.889140098 :XSUM : SUM OF EIGENVALUES = -29.929630878 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.784186637 Phidc= 584.942489603 Eimp-TrlogGimp= -273.294528064 Tr(Sigma*G)/2-Phidc= -306.158302966 = 70.3312075377 sum_i Sigma_oo(i)*n(i)/2= 283.889436051 *n/2= 286.288877063 :EORB -22.502222198 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491575362 Ry :2S 001: 2S -71.171128374 Ry :2PP001: 2P* -61.955541004 Ry :2P 001: 2P -60.670373065 Ry :3S 001: 3S -7.203045284 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655441436 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859713 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737172 0.000000 19932.510258 19938.247429 :RTO002: 2 14.934257 0.000000 304.071484 319.005741 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8354056 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2496305 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9065745 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99161 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8497150 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2438380 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9064470 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076583 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001120 :DIS : CHARGE DISTANCE ( 0.0076583 for atom 1 spin 1) 0.0038851 :BIG check (qbig,qrms,qtot) 0.255D-02 0.383D-02 0.389D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.331633500258129E-007 2 :PLANE: INTERSTITIAL TOTAL 4.14892 DISTAN 0.233D-01 % :CHARG: CLM CHARGE TOTAL 2.90868 DISTAN 0.390D-01 % :REDuction and DMIX in Broyd: 1.0923 0.2000 :INFO : Dynamic rescale 0.303D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Bounds 0.132D+00 0.200D+00 0.149D+02 0.132D+00 :DIRM : MEMORY 8/8 RESCALE 3.032 RED 0.998 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.132D+00 0.669D-02 :DIRP : |BROYD|= 0.459D-04 |PRATT|= 0.216D-02 ANGLE= 64.6 DEGREES :DIRB : |BROYD|= 0.256D-03 |PRATT|= 0.695D-02 ANGLE= 89.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.132 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8497188 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2438516 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9064296 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45849607 ------- NiO.scf0 -------- --------- :ITE165:165. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35985E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55165E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585511E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585511E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4618840E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4618840E-03 :DEN : DENSITY INTEGRAL = -1366.43213072 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45450 -2.45450 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.55119 -2.45450 -1.09669 v5,v5c,v5x -3.55119 -2.45450 -1.09669 :VZERY:v0,v0c,v0x -0.82038 0.00000 -0.82038 v5,v5c,v5x -0.82038 0.00000 -0.82038 :VZERX:v0,v0c,v0x -0.82038 0.00000 -0.82038 v5,v5c,v5x -0.82038 0.00000 -0.82038 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3027 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 160 LOCAL ORBITAL :E2_0001: E( 2)= 0.2498 E(BOTTOM)= -0.049 E(TOP)= 0.548 0 1 130 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)= -0.8133 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2889813 -4.2889813 -4.2889813 -0.9349146 0.2657174 :EIG00006: 0.2657174 0.2657174 0.2844101 0.2844101 0.3475618 :EIG00011: 0.3475618 0.3475618 0.6255116 1.8061087 1.9108523 :EIG00016: 1.9108523 1.9108523 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.250870 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7529 0.0300 0.0000 0.0000 0.0000 2.1149 5.6380 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: 0.0841 -0.3021 6.0222 -4.2667 0.0386 -0.7000 0.0044 -0.7083 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1527 0.1087 0.2016 0.1279 7.7143 0.3109 0.0256 0.1794 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906587 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7342 4.1279 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0193 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: 1.6730 -0.8390 0.2591 -0.0453 0.0010 -2.1513 0.0003 -3.1967 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2584 3.8688 0.1815 0.0318 0.2897 0.0081 0.2963 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.992954 :SUM : SUM OF EIGENVALUES = -23.889176744 :XSUM : SUM OF EIGENVALUES = -29.929694454 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.784186637 Phidc= 584.942489603 Eimp-TrlogGimp= -273.294528064 Tr(Sigma*G)/2-Phidc= -306.158302966 = 70.3312075377 sum_i Sigma_oo(i)*n(i)/2= 283.889436051 *n/2= 286.288877063 :EORB -22.502222198 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491570020 Ry :2S 001: 2S -71.171124070 Ry :2PP001: 2P* -61.955536541 Ry :2P 001: 2P -60.670368618 Ry :3S 001: 3S -7.203041731 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655473123 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859713 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737039 0.000000 19932.510238 19938.247277 :RTO002: 2 14.934107 0.000000 304.071516 319.005623 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8353893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2494668 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9065869 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99144 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8497188 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2438516 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9064296 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0074507 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001556 :DIS : CHARGE DISTANCE ( 0.0074507 for atom 1 spin 1) 0.0038032 :BIG check (qbig,qrms,qtot) 0.248D-02 0.373D-02 0.380D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.195553147548863E-007 2 :PLANE: INTERSTITIAL TOTAL 4.14892 DISTAN 0.226D-01 % :CHARG: CLM CHARGE TOTAL 2.90868 DISTAN 0.379D-01 % :REDuction and DMIX in Broyd: 1.0924 0.2000 :INFO : Dynamic rescale 0.305D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Bounds 0.136D+00 0.200D+00 0.331D+01 0.136D+00 :DIRM : MEMORY 8/8 RESCALE 3.049 RED 0.973 PRED 0.007 NEXT 0.030 :INFO : DMIXM and Projections 0.136D+00 0.303D-01 :DIRP : |BROYD|= 0.103D-01 |PRATT|= 0.216D-02 ANGLE= 4.5 DEGREES :DIRB : |BROYD|= 0.195D-01 |PRATT|= 0.696D-02 ANGLE= 48.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.136 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8465016 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2463542 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071442 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45849510 ------- NiO.scf0 -------- --------- :ITE166:166. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35914E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55071E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1584043E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1584043E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4633554E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4633554E-03 :DEN : DENSITY INTEGRAL = -1366.44755544 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45002 -2.45002 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54594 -2.45002 -1.09592 v5,v5c,v5x -3.54594 -2.45002 -1.09592 :VZERY:v0,v0c,v0x -0.81992 0.00000 -0.81992 v5,v5c,v5x -0.81992 0.00000 -0.81992 :VZERX:v0,v0c,v0x -0.81992 0.00000 -0.81992 v5,v5c,v5x -0.81992 0.00000 -0.81992 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3019 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2504 E(BOTTOM)= -0.048 E(TOP)= 0.549 0 1 135 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)= -0.8140 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2881984 -4.2881984 -4.2881984 -0.9355434 0.2662072 :EIG00006: 0.2662072 0.2662072 0.2849542 0.2849542 0.3469462 :EIG00011: 0.3469462 0.3469462 0.6249696 1.8053275 1.9103820 :EIG00016: 1.9103820 1.9103820 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.248390 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7505 0.0301 0.0000 0.0000 0.0000 2.1131 5.6374 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: 0.0841 -0.3027 6.0222 -4.2659 0.0386 -0.7006 0.0044 -0.7089 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1527 0.1084 0.2016 0.1275 7.7119 0.3113 0.0256 0.1792 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907060 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1283 0.0329 0.0084 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6731 -0.8396 0.2592 -0.0458 0.0010 -2.1523 0.0003 -3.1974 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2583 3.8691 0.1812 0.0319 0.2899 0.0081 0.2966 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.991494 :SUM : SUM OF EIGENVALUES = -23.885298681 :XSUM : SUM OF EIGENVALUES = -29.923588631 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.784186637 Phidc= 584.942489603 Eimp-TrlogGimp= -273.294528064 Tr(Sigma*G)/2-Phidc= -306.158302966 = 70.3312075377 sum_i Sigma_oo(i)*n(i)/2= 283.889436051 *n/2= 286.288877063 :EORB -22.502222198 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490613018 Ry :2S 001: 2S -71.170053037 Ry :2PP001: 2P* -61.954476846 Ry :2P 001: 2P -60.669307865 Ry :3S 001: 3S -7.202210691 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655843371 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859619 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.735335 0.000000 19932.501784 19938.237118 :RTO002: 2 14.933767 0.000000 304.071371 319.005139 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8360947 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2469865 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9070597 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8465016 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2463542 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071442 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006818 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001111 :DIS : CHARGE DISTANCE ( 0.0006818 for atom 1 spin 1) 0.0003964 :BIG check (qbig,qrms,qtot) 0.227D-03 0.345D-03 0.396D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.627876636932229E-009 2 :PLANE: INTERSTITIAL TOTAL 4.14060 DISTAN 0.195D-02 % :CHARG: CLM CHARGE TOTAL 2.90874 DISTAN 0.383D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.308D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Bounds 0.271D+00 0.200D+00 0.300D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.076 RED 0.100 PRED 0.030 NEXT 0.334 :INFO : DMIXM and Projections 0.200D+00 0.334D+00 :DIRP : |BROYD|= 0.955D-03 |PRATT|= 0.277D-03 ANGLE= 7.4 DEGREES :DIRB : |BROYD|= 0.197D-02 |PRATT|= 0.102D-02 ANGLE= 42.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8461967 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2466155 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071878 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45870170 ------- NiO.scf0 -------- --------- :ITE167:167. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35908E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55062E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583879E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583879E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4634288E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4634288E-03 :DEN : DENSITY INTEGRAL = -1366.44906188 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44960 -2.44960 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54546 -2.44960 -1.09586 v5,v5c,v5x -3.54546 -2.44960 -1.09586 :VZERY:v0,v0c,v0x -0.81988 0.00000 -0.81988 v5,v5c,v5x -0.81988 0.00000 -0.81988 :VZERX:v0,v0c,v0x -0.81988 0.00000 -0.81988 v5,v5c,v5x -0.81988 0.00000 -0.81988 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3019 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2504 E(BOTTOM)= -0.048 E(TOP)= 0.549 0 1 135 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)= -0.8141 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 185 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2881139 -4.2881139 -4.2881139 -0.9356105 0.2662632 :EIG00006: 0.2662632 0.2662632 0.2850148 0.2850148 0.3468778 :EIG00011: 0.3468778 0.3468778 0.6249182 1.8052585 1.9103407 :EIG00016: 1.9103407 1.9103407 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.270573 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7725 0.0301 0.0000 0.0000 0.0000 2.1188 5.6537 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: 0.0282 -0.8442 6.0141 -4.2715 0.4767 -0.0821 0.0038 -0.8277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2087 0.3099 0.2097 0.3187 7.2958 0.2022 0.0263 0.3061 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908008 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1289 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6700 -0.8412 0.0076 -0.6643 0.0008 -2.6408 0.0009 -1.1978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0645 0.3540 4.1213 0.3241 0.0322 0.2769 0.0075 0.2241 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.015614 :SUM : SUM OF EIGENVALUES = -23.875110851 :XSUM : SUM OF EIGENVALUES = -30.119570722 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.724050219 Phidc= 585.235835017 Eimp-TrlogGimp= -270.975800334 Tr(Sigma*G)/2-Phidc= -306.511784798 = 70.3235644409 sum_i Sigma_oo(i)*n(i)/2= 283.828836503 *n/2= 286.401321899 :EORB -22.5282026357 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490528055 Ry :2S 001: 2S -71.169951050 Ry :2PP001: 2P* -61.954376878 Ry :2P 001: 2P -60.669207700 Ry :3S 001: 3S -7.202121655 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655900467 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859609 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.736892 0.000000 19932.501209 19938.238101 :RTO002: 2 14.936367 0.000000 304.071359 319.007727 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8369877 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2691695 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080082 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01417 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8461967 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2466155 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071878 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0307857 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012920 :DIS : CHARGE DISTANCE ( 0.0307857 for atom 1 spin 1) 0.0160389 :BIG check (qbig,qrms,qtot) 0.103D-01 0.154D-01 0.160D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.505487489417025E-006 2 :PLANE: INTERSTITIAL TOTAL 4.13986 DISTAN 0.905D-01 % :CHARG: CLM CHARGE TOTAL 2.90875 DISTAN 0.156D+00 % :REDuction and DMIX in Broyd: 1.0684 0.2000 :INFO : Dynamic rescale 0.308D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Bounds 0.100D+00 0.200D+00 0.943D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.082 RED 9.999 PRED 0.334 NEXT 0.011 :INFO : DMIXM and Projections 0.100D+00 0.106D-01 :DIRP : |BROYD|= 0.948D-02 |PRATT|= 0.644D-02 ANGLE= 176.3 DEGREES :DIRB : |BROYD|= 0.179D-01 |PRATT|= 0.211D-01 ANGLE= 131.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8491364 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2443025 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9065611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47496238 ------- NiO.scf0 -------- --------- :ITE168:168. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35972E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55148E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585221E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1585221E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4620397E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4620397E-03 :DEN : DENSITY INTEGRAL = -1366.43476487 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45368 -2.45368 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.55023 -2.45368 -1.09655 v5,v5c,v5x -3.55023 -2.45368 -1.09655 :VZERY:v0,v0c,v0x -0.82030 0.00000 -0.82030 v5,v5c,v5x -0.82030 0.00000 -0.82030 :VZERX:v0,v0c,v0x -0.82030 0.00000 -0.82030 v5,v5c,v5x -0.82030 0.00000 -0.82030 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3026 E(BOTTOM)= -4.362 E(TOP)= -4.243 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2499 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 131 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)= -0.8134 E(BOTTOM)= -1.615 E(TOP)= -0.012 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2888431 -4.2888431 -4.2888431 -0.9350299 0.2658032 :EIG00006: 0.2658032 0.2658032 0.2845056 0.2845056 0.3474484 :EIG00011: 0.3474484 0.3474484 0.6254122 1.8059670 1.9107661 :EIG00016: 1.9107661 1.9107661 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.273038 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7749 0.0301 0.0000 0.0000 0.0000 2.1205 5.6544 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: 0.0282 -0.8435 6.0141 -4.2722 0.4767 -0.0818 0.0038 -0.8271 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2088 0.3094 0.2097 0.3183 7.2982 0.2024 0.0263 0.3058 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907534 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1285 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6699 -0.8406 0.0076 -0.6627 0.0008 -2.6417 0.0009 -1.1984 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0645 0.3537 4.1209 0.3237 0.0321 0.2770 0.0075 0.2242 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.016933 :SUM : SUM OF EIGENVALUES = -23.878808865 :XSUM : SUM OF EIGENVALUES = -30.125388604 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.724050219 Phidc= 585.235835017 Eimp-TrlogGimp= -270.975800334 Tr(Sigma*G)/2-Phidc= -306.511784798 = 70.3235644409 sum_i Sigma_oo(i)*n(i)/2= 283.828836503 *n/2= 286.401321899 :EORB -22.5282026357 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.491404951 Ry :2S 001: 2S -71.170937301 Ry :2PP001: 2P* -61.955352031 Ry :2P 001: 2P -60.670183895 Ry :3S 001: 3S -7.202895009 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655548748 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859696 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.738584 0.000000 19932.508789 19938.247373 :RTO002: 2 14.936475 0.000000 304.071491 319.007966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8363526 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2716349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9075341 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01552 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8491364 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2443025 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9065611 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0372432 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013843 :DIS : CHARGE DISTANCE ( 0.0372432 for atom 1 spin 1) 0.0193138 :BIG check (qbig,qrms,qtot) 0.124D-01 0.186D-01 0.193D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.183813170820535E-006 2 :PLANE: INTERSTITIAL TOTAL 4.14739 DISTAN 0.110D+00 % :CHARG: CLM CHARGE TOTAL 2.90869 DISTAN 0.189D+00 % :REDuction and DMIX in Broyd: 1.0621 0.2000 :INFO : Dynamic rescale 0.309D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Bounds 0.826D-01 0.200D+00 0.202D+02 0.826D-01 :DIRM : MEMORY 8/8 RESCALE 3.087 RED 1.210 PRED 0.011 NEXT 0.005 :INFO : DMIXM and Projections 0.826D-01 0.494D-02 :DIRP : |BROYD|= 0.806D-02 |PRATT|= 0.648D-02 ANGLE= 4.2 DEGREES :DIRB : |BROYD|= 0.153D-01 |PRATT|= 0.211D-01 ANGLE= 49.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8466302 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2462729 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9070970 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47478803 ------- NiO.scf0 -------- --------- :ITE169:169. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35917E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55075E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1584099E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1584099E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4632223E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4632223E-03 :DEN : DENSITY INTEGRAL = -1366.44711922 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45022 -2.45022 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54618 -2.45022 -1.09596 v5,v5c,v5x -3.54618 -2.45022 -1.09596 :VZERY:v0,v0c,v0x -0.81994 0.00000 -0.81994 v5,v5c,v5x -0.81994 0.00000 -0.81994 :VZERX:v0,v0c,v0x -0.81994 0.00000 -0.81994 v5,v5c,v5x -0.81994 0.00000 -0.81994 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3020 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2503 E(BOTTOM)= -0.048 E(TOP)= 0.549 0 1 128 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)= -0.8140 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 185 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2882183 -4.2882183 -4.2882183 -0.9355177 0.2661985 :EIG00006: 0.2661985 0.2661985 0.2849425 0.2849425 0.3469706 :EIG00011: 0.3469706 0.3469706 0.6249960 1.8053656 1.9104064 :EIG00016: 1.9104064 1.9104064 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.271092 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7730 0.0301 0.0000 0.0000 0.0000 2.1191 5.6539 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: 0.0282 -0.8441 6.0141 -4.2716 0.4767 -0.0821 0.0038 -0.8276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2087 0.3098 0.2097 0.3187 7.2963 0.2022 0.0263 0.3061 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907894 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1288 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6700 -0.8411 0.0076 -0.6641 0.0008 -2.6408 0.0009 -1.1979 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0645 0.3540 4.1212 0.3240 0.0322 0.2769 0.0075 0.2241 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.015798 :SUM : SUM OF EIGENVALUES = -23.875558225 :XSUM : SUM OF EIGENVALUES = -30.120256493 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.724050219 Phidc= 585.235835017 Eimp-TrlogGimp= -270.975800334 Tr(Sigma*G)/2-Phidc= -306.511784798 = 70.3235644409 sum_i Sigma_oo(i)*n(i)/2= 283.828836503 *n/2= 286.401321899 :EORB -22.5282026357 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490657790 Ry :2S 001: 2S -71.170095051 Ry :2PP001: 2P* -61.954519502 Ry :2P 001: 2P -60.669350451 Ry :3S 001: 3S -7.202232557 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655824642 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859622 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737198 0.000000 19932.502368 19938.239567 :RTO002: 2 14.936031 0.000000 304.071354 319.007385 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8369026 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2696878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9078936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01448 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8466302 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2462729 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9070970 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0319396 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012236 :DIS : CHARGE DISTANCE ( 0.0319396 for atom 1 spin 1) 0.0165816 :BIG check (qbig,qrms,qtot) 0.106D-01 0.160D-01 0.166D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.773755891673312E-006 2 :PLANE: INTERSTITIAL TOTAL 4.14101 DISTAN 0.938D-01 % :CHARG: CLM CHARGE TOTAL 2.90874 DISTAN 0.162D+00 % :REDuction and DMIX in Broyd: 1.0674 0.2000 :INFO : Dynamic rescale 0.309D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Bounds 0.964D-01 0.200D+00 0.182D+02 0.964D-01 :DIRM : MEMORY 8/8 RESCALE 3.092 RED 0.857 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.964D-01 0.550D-02 :DIRP : |BROYD|= 0.154D-02 |PRATT|= 0.646D-02 ANGLE= 174.8 DEGREES :DIRB : |BROYD|= 0.301D-02 |PRATT|= 0.211D-01 ANGLE= 131.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8471174 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2458884 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9069943 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47494097 ------- NiO.scf0 -------- --------- :ITE170:170. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35928E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55089E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1584296E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1584296E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4629872E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4629872E-03 :DEN : DENSITY INTEGRAL = -1366.44452176 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45088 -2.45088 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54696 -2.45088 -1.09607 v5,v5c,v5x -3.54696 -2.45088 -1.09607 :VZERY:v0,v0c,v0x -0.82001 0.00000 -0.82001 v5,v5c,v5x -0.82001 0.00000 -0.82001 :VZERX:v0,v0c,v0x -0.82001 0.00000 -0.82001 v5,v5c,v5x -0.82001 0.00000 -0.82001 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3021 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 157 LOCAL ORBITAL :E2_0001: E( 2)= 0.2503 E(BOTTOM)= -0.049 E(TOP)= 0.549 0 1 134 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)= -0.8139 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 184 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2883453 -4.2883453 -4.2883453 -0.9354269 0.2661168 :EIG00006: 0.2661168 0.2661168 0.2848529 0.2848529 0.3470587 :EIG00011: 0.3470587 0.3470587 0.6250735 1.8054805 1.9104737 :EIG00016: 1.9104737 1.9104737 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.271585 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7735 0.0301 0.0000 0.0000 0.0000 2.1194 5.6541 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: 0.0282 -0.8440 6.0141 -4.2717 0.4767 -0.0820 0.0038 -0.8275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2087 0.3097 0.2097 0.3186 7.2968 0.2023 0.0263 0.3060 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907856 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1288 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6700 -0.8410 0.0076 -0.6639 0.0008 -2.6410 0.0009 -1.1980 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0645 0.3539 4.1212 0.3240 0.0322 0.2769 0.0075 0.2241 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.016037 :SUM : SUM OF EIGENVALUES = -23.876287287 :XSUM : SUM OF EIGENVALUES = -30.121427549 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.724050219 Phidc= 585.235835017 Eimp-TrlogGimp= -270.975800334 Tr(Sigma*G)/2-Phidc= -306.511784798 = 70.3235644409 sum_i Sigma_oo(i)*n(i)/2= 283.828836503 *n/2= 286.401321899 :EORB -22.5282026357 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490806683 Ry :2S 001: 2S -71.170264152 Ry :2PP001: 2P* -61.954686497 Ry :2P 001: 2P -60.669517646 Ry :3S 001: 3S -7.202366996 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655785292 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859637 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737450 0.000000 19932.503611 19938.241061 :RTO002: 2 14.936377 0.000000 304.071396 319.007772 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8367907 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2701810 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9078565 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01483 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8471174 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2458884 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9069943 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0331624 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013110 :DIS : CHARGE DISTANCE ( 0.0331624 for atom 1 spin 1) 0.0172367 :BIG check (qbig,qrms,qtot) 0.111D-01 0.166D-01 0.172D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.071097360665394E-006 2 :PLANE: INTERSTITIAL TOTAL 4.14222 DISTAN 0.974D-01 % :CHARG: CLM CHARGE TOTAL 2.90873 DISTAN 0.168D+00 % :REDuction and DMIX in Broyd: 1.0661 0.2000 :INFO : Dynamic rescale 0.310D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Bounds 0.929D-01 0.200D+00 0.183D+02 0.929D-01 :DIRM : MEMORY 8/8 RESCALE 3.097 RED 1.038 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.929D-01 0.548D-02 :DIRP : |BROYD|= 0.181D-02 |PRATT|= 0.647D-02 ANGLE= 4.6 DEGREES :DIRB : |BROYD|= 0.347D-02 |PRATT|= 0.211D-01 ANGLE= 48.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8465522 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2463338 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071140 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47490151 ------- NiO.scf0 -------- --------- :ITE171:171. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35915E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55073E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1584055E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1584055E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4632615E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4632615E-03 :DEN : DENSITY INTEGRAL = -1366.44740574 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.45011 -2.45011 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54605 -2.45011 -1.09594 v5,v5c,v5x -3.54605 -2.45011 -1.09594 :VZERY:v0,v0c,v0x -0.81993 0.00000 -0.81993 v5,v5c,v5x -0.81993 0.00000 -0.81993 :VZERX:v0,v0c,v0x -0.81993 0.00000 -0.81993 v5,v5c,v5x -0.81993 0.00000 -0.81993 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3019 E(BOTTOM)= -4.362 E(TOP)= -4.242 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2504 E(BOTTOM)= -0.048 E(TOP)= 0.549 0 1 132 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)= -0.8140 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2882016 -4.2882016 -4.2882016 -0.9355350 0.2662084 :EIG00006: 0.2662084 0.2662084 0.2849538 0.2849538 0.3469532 :EIG00011: 0.3469532 0.3469532 0.6249813 1.8053459 1.9103939 :EIG00016: 1.9103939 1.9103939 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.270969 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7729 0.0301 0.0000 0.0000 0.0000 2.1190 5.6539 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: 0.0282 -0.8441 6.0141 -4.2716 0.4767 -0.0821 0.0038 -0.8276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2087 0.3098 0.2097 0.3187 7.2962 0.2022 0.0263 0.3061 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907941 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1289 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6700 -0.8411 0.0076 -0.6642 0.0008 -2.6408 0.0009 -1.1979 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0645 0.3540 4.1213 0.3240 0.0322 0.2769 0.0075 0.2241 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.015770 :SUM : SUM OF EIGENVALUES = -23.875508310 :XSUM : SUM OF EIGENVALUES = -30.120186277 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.724050219 Phidc= 585.235835017 Eimp-TrlogGimp= -270.975800334 Tr(Sigma*G)/2-Phidc= -306.511784798 = 70.3235644409 sum_i Sigma_oo(i)*n(i)/2= 283.828836503 *n/2= 286.401321899 :EORB -22.5282026357 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490636330 Ry :2S 001: 2S -71.170071476 Ry :2PP001: 2P* -61.954496121 Ry :2P 001: 2P -60.669327053 Ry :3S 001: 3S -7.202214738 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655840470 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859620 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737142 0.000000 19932.502166 19938.239309 :RTO002: 2 14.936376 0.000000 304.071357 319.007733 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8369168 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2695649 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079412 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01442 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8465522 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2463338 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9071140 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0317187 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012703 :DIS : CHARGE DISTANCE ( 0.0317187 for atom 1 spin 1) 0.0164945 :BIG check (qbig,qrms,qtot) 0.106D-01 0.159D-01 0.165D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.722740229096309E-006 2 :PLANE: INTERSTITIAL TOTAL 4.14080 DISTAN 0.932D-01 % :CHARG: CLM CHARGE TOTAL 2.90874 DISTAN 0.161D+00 % :REDuction and DMIX in Broyd: 1.0675 0.2000 :INFO : Dynamic rescale 0.310D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Bounds 0.971D-01 0.200D+00 0.236D+02 0.971D-01 :DIRM : MEMORY 8/8 RESCALE 3.103 RED 0.956 PRED 0.005 NEXT 0.004 :INFO : DMIXM and Projections 0.971D-01 0.424D-02 :DIRP : |BROYD|= 0.243D-02 |PRATT|= 0.648D-02 ANGLE= 6.2 DEGREES :DIRB : |BROYD|= 0.475D-02 |PRATT|= 0.211D-01 ANGLE= 49.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8457818 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2469360 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072822 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47494317 ------- NiO.scf0 -------- --------- :ITE172:172. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35899E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55051E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583758E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583758E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4636668E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4636668E-03 :DEN : DENSITY INTEGRAL = -1366.45152246 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44906 -2.44906 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54482 -2.44906 -1.09576 v5,v5c,v5x -3.54482 -2.44906 -1.09576 :VZERY:v0,v0c,v0x -0.81982 0.00000 -0.81982 v5,v5c,v5x -0.81982 0.00000 -0.81982 :VZERX:v0,v0c,v0x -0.81982 0.00000 -0.81982 v5,v5c,v5x -0.81982 0.00000 -0.81982 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3017 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2505 E(BOTTOM)= -0.048 E(TOP)= 0.549 0 1 129 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)= -0.8141 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 185 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2880048 -4.2880048 -4.2880048 -0.9356716 0.2663346 :EIG00006: 0.2663346 0.2663346 0.2850921 0.2850921 0.3468223 :EIG00011: 0.3468223 0.3468223 0.6248622 1.8051657 1.9102887 :EIG00016: 1.9102887 1.9102887 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.270252 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7722 0.0301 0.0000 0.0000 0.0000 2.1186 5.6537 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: 0.0282 -0.8442 6.0141 -4.2714 0.4767 -0.0822 0.0038 -0.8278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2087 0.3099 0.2097 0.3188 7.2955 0.2022 0.0263 0.3062 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908014 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1289 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6700 -0.8412 0.0076 -0.6645 0.0008 -2.6406 0.0009 -1.1977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0645 0.3541 4.1213 0.3241 0.0322 0.2769 0.0075 0.2241 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.015398 :SUM : SUM OF EIGENVALUES = -23.874348476 :XSUM : SUM OF EIGENVALUES = -30.118320272 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.724050219 Phidc= 585.235835017 Eimp-TrlogGimp= -270.975800334 Tr(Sigma*G)/2-Phidc= -306.511784798 = 70.3235644409 sum_i Sigma_oo(i)*n(i)/2= 283.828836503 *n/2= 286.401321899 :EORB -22.5282026357 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490402759 Ry :2S 001: 2S -71.169808156 Ry :2PP001: 2P* -61.954235864 Ry :2P 001: 2P -60.669066507 Ry :3S 001: 3S -7.202006316 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655879947 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859597 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.736822 0.000000 19932.500192 19938.237014 :RTO002: 2 14.936148 0.000000 304.071269 319.007418 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8371014 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2688481 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080145 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01396 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8457818 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2469360 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9072822 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0298853 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011214 :DIS : CHARGE DISTANCE ( 0.0298853 for atom 1 spin 1) 0.0155034 :BIG check (qbig,qrms,qtot) 0.996D-02 0.150D-01 0.155D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.305047159747263E-006 2 :PLANE: INTERSTITIAL TOTAL 4.13891 DISTAN 0.878D-01 % :CHARG: CLM CHARGE TOTAL 2.90876 DISTAN 0.151D+00 % :REDuction and DMIX in Broyd: 1.0695 0.2000 :INFO : Dynamic rescale 0.311D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Bounds 0.103D+00 0.200D+00 0.153D+02 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.108 RED 0.942 PRED 0.004 NEXT 0.007 :INFO : DMIXM and Projections 0.103D+00 0.652D-02 :DIRP : |BROYD|= 0.545D-02 |PRATT|= 0.649D-02 ANGLE= 5.4 DEGREES :DIRB : |BROYD|= 0.104D-01 |PRATT|= 0.211D-01 ANGLE= 49.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8440851 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2482701 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9076448 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47500568 ------- NiO.scf0 -------- --------- :ITE173:173. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35862E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55001E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583063E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583063E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4645789E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4645789E-03 :DEN : DENSITY INTEGRAL = -1366.46023410 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44674 -2.44674 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54210 -2.44674 -1.09535 v5,v5c,v5x -3.54210 -2.44674 -1.09535 :VZERY:v0,v0c,v0x -0.81958 0.00000 -0.81958 v5,v5c,v5x -0.81958 0.00000 -0.81958 :VZERX:v0,v0c,v0x -0.81958 0.00000 -0.81958 v5,v5c,v5x -0.81958 0.00000 -0.81958 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3013 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 159 LOCAL ORBITAL :E2_0001: E( 2)= 0.2508 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 137 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)= -0.8144 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2875763 -4.2875763 -4.2875763 -0.9359891 0.2666077 :EIG00006: 0.2666077 0.2666077 0.2853926 0.2853926 0.3465140 :EIG00011: 0.3465140 0.3465140 0.6245893 1.8047640 1.9100512 :EIG00016: 1.9100512 1.9100512 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.268929 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7709 0.0301 0.0000 0.0000 0.0000 2.1176 5.6533 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: 0.0281 -0.8446 6.0141 -4.2710 0.4767 -0.0824 0.0038 -0.8281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2087 0.3102 0.2097 0.3191 7.2943 0.2022 0.0263 0.3064 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908225 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1291 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6700 -0.8415 0.0076 -0.6653 0.0008 -2.6400 0.0009 -1.1973 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0645 0.3543 4.1215 0.3244 0.0322 0.2769 0.0075 0.2240 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.014607 :SUM : SUM OF EIGENVALUES = -23.871979579 :XSUM : SUM OF EIGENVALUES = -30.114545504 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.724050219 Phidc= 585.235835017 Eimp-TrlogGimp= -270.975800334 Tr(Sigma*G)/2-Phidc= -306.511784798 = 70.3235644409 sum_i Sigma_oo(i)*n(i)/2= 283.828836503 *n/2= 286.401321899 :EORB -22.5282026357 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489890227 Ry :2S 001: 2S -71.169231950 Ry :2PP001: 2P* -61.953666148 Ry :2P 001: 2P -60.668496180 Ry :3S 001: 3S -7.201552204 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656021485 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859547 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.735977 0.000000 19932.495820 19938.231798 :RTO002: 2 14.935749 0.000000 304.071128 319.006876 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8374882 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2675246 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082250 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01324 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8440851 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2482701 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9076448 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0262956 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009172 :DIS : CHARGE DISTANCE ( 0.0262956 for atom 1 spin 1) 0.0136064 :BIG check (qbig,qrms,qtot) 0.877D-02 0.132D-01 0.136D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.533709555399237E-006 2 :PLANE: INTERSTITIAL TOTAL 4.13468 DISTAN 0.770D-01 % :CHARG: CLM CHARGE TOTAL 2.90879 DISTAN 0.133D+00 % :REDuction and DMIX in Broyd: 1.0732 0.2000 :INFO : Dynamic rescale 0.311D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Bounds 0.117D+00 0.200D+00 0.120D+02 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 3.114 RED 0.879 PRED 0.007 NEXT 0.008 :INFO : DMIXM and Projections 0.117D+00 0.835D-02 :DIRP : |BROYD|= 0.120D-03 |PRATT|= 0.648D-02 ANGLE= 24.9 DEGREES :DIRB : |BROYD|= 0.283D-03 |PRATT|= 0.211D-01 ANGLE= 52.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8440563 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2483071 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9076366 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47512506 ------- NiO.scf0 -------- --------- :ITE174:174. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35862E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55000E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583055E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1583055E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4646652E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4646652E-03 :DEN : DENSITY INTEGRAL = -1366.46053645 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44671 -2.44671 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54205 -2.44671 -1.09534 v5,v5c,v5x -3.54205 -2.44671 -1.09534 :VZERY:v0,v0c,v0x -0.81958 0.00000 -0.81958 v5,v5c,v5x -0.81958 0.00000 -0.81958 :VZERX:v0,v0c,v0x -0.81958 0.00000 -0.81958 v5,v5c,v5x -0.81958 0.00000 -0.81958 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3013 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2508 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 134 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)= -0.8145 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 189 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2875595 -4.2875595 -4.2875595 -0.9360033 0.2666201 :EIG00006: 0.2666201 0.2666201 0.2854056 0.2854056 0.3464980 :EIG00011: 0.3464980 0.3464980 0.6245816 1.8047572 1.9100476 :EIG00016: 1.9100476 1.9100476 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.268724 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7707 0.0301 0.0000 0.0000 0.0000 2.1175 5.6532 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: 0.0281 -0.8446 6.0141 -4.2710 0.4767 -0.0824 0.0038 -0.8281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2087 0.3102 0.2097 0.3191 7.2941 0.2021 0.0263 0.3064 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908248 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1291 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6700 -0.8415 0.0076 -0.6653 0.0008 -2.6400 0.0009 -1.1973 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0645 0.3543 4.1215 0.3244 0.0322 0.2769 0.0075 0.2240 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.014575 :SUM : SUM OF EIGENVALUES = -23.871892468 :XSUM : SUM OF EIGENVALUES = -30.114400192 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.724050219 Phidc= 585.235835017 Eimp-TrlogGimp= -270.975800334 Tr(Sigma*G)/2-Phidc= -306.511784798 = 70.3235644409 sum_i Sigma_oo(i)*n(i)/2= 283.828836503 *n/2= 286.401321899 :EORB -22.5282026357 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489867737 Ry :2S 001: 2S -71.169209203 Ry :2PP001: 2P* -61.953643356 Ry :2P 001: 2P -60.668473394 Ry :3S 001: 3S -7.201534691 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656048631 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859545 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.735846 0.000000 19932.495653 19938.231499 :RTO002: 2 14.935707 0.000000 304.071146 319.006853 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8374843 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2673195 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082481 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01305 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8440563 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2483071 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9076366 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0259495 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009632 :DIS : CHARGE DISTANCE ( 0.0259495 for atom 1 spin 1) 0.0134564 :BIG check (qbig,qrms,qtot) 0.865D-02 0.130D-01 0.135D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.475496812916835E-006 2 :PLANE: INTERSTITIAL TOTAL 4.13461 DISTAN 0.761D-01 % :CHARG: CLM CHARGE TOTAL 2.90879 DISTAN 0.132D+00 % :REDuction and DMIX in Broyd: 1.0734 0.2000 :INFO : Dynamic rescale 0.312D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Bounds 0.119D+00 0.200D+00 0.982D+01 0.119D+00 :DIRM : MEMORY 8/8 RESCALE 3.120 RED 0.987 PRED 0.008 NEXT 0.010 :INFO : DMIXM and Projections 0.119D+00 0.102D-01 :DIRP : |BROYD|= 0.251D-01 |PRATT|= 0.650D-02 ANGLE= 6.3 DEGREES :DIRB : |BROYD|= 0.484D-01 |PRATT|= 0.211D-01 ANGLE= 48.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.119 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8362737 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2545297 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091965 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47513237 ------- NiO.scf0 -------- --------- :ITE175:175. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35695E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54771E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580011E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580011E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4693609E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4693609E-03 :DEN : DENSITY INTEGRAL = -1366.50217172 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43612 -2.43612 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52958 -2.43612 -1.09346 v5,v5c,v5x -3.52958 -2.43612 -1.09346 :VZERY:v0,v0c,v0x -0.81848 0.00000 -0.81848 v5,v5c,v5x -0.81848 0.00000 -0.81848 :VZERX:v0,v0c,v0x -0.81848 0.00000 -0.81848 v5,v5c,v5x -0.81848 0.00000 -0.81848 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2993 E(BOTTOM)= -4.359 E(TOP)= -4.239 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2523 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 130 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)= -0.8160 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2855112 -4.2855112 -4.2855112 -0.9375036 0.2679406 :EIG00006: 0.2679406 0.2679406 0.2868518 0.2868518 0.3450297 :EIG00011: 0.3450297 0.3450297 0.6233221 1.8029233 1.9089729 :EIG00016: 1.9089729 1.9089729 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.262203 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7645 0.0301 0.0000 0.0000 0.0000 2.1129 5.6516 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: 0.0282 -0.8450 6.0141 -4.2689 0.5045 -0.0788 0.0038 -0.8290 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2085 0.3116 0.2096 0.3203 7.2599 0.2026 0.0263 0.3074 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909417 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1301 0.0332 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6701 -0.8430 0.0078 -0.6483 0.0009 -2.6151 0.0010 -1.1561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3552 4.1223 0.3256 0.0323 0.2769 0.0075 0.2247 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.010772 :SUM : SUM OF EIGENVALUES = -23.860363887 :XSUM : SUM OF EIGENVALUES = -30.095932174 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.724050219 Phidc= 585.235835017 Eimp-TrlogGimp= -270.975800334 Tr(Sigma*G)/2-Phidc= -306.511784798 = 70.3235644409 sum_i Sigma_oo(i)*n(i)/2= 283.828836503 *n/2= 286.401321899 :EORB -22.5282026357 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487420643 Ry :2S 001: 2S -71.166465664 Ry :2PP001: 2P* -61.950929845 Ry :2P 001: 2P -60.665757059 Ry :3S 001: 3S -7.199366846 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656810801 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859310 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.731280 0.000000 19932.475119 19938.206398 :RTO002: 2 14.934466 0.000000 304.070586 319.005053 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8392113 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2607964 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9094169 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00942 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8362737 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2545297 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091965 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0086901 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003744 :DIS : CHARGE DISTANCE ( 0.0086901 for atom 1 spin 1) 0.0045323 :BIG check (qbig,qrms,qtot) 0.290D-02 0.435D-02 0.453D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.603611884820967E-007 2 :PLANE: INTERSTITIAL TOTAL 4.11534 DISTAN 0.248D-01 % :CHARG: CLM CHARGE TOTAL 2.90895 DISTAN 0.441D-01 % :REDuction and DMIX in Broyd: 1.0910 0.2000 :INFO : Dynamic rescale 0.310D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Bounds 0.237D+00 0.200D+00 0.309D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.105 RED 0.334 PRED 0.010 NEXT 0.032 :INFO : DMIXM and Projections 0.200D+00 0.324D-01 :DIRP : |BROYD|= 0.122D-01 |PRATT|= 0.354D-02 ANGLE= 6.8 DEGREES :DIRB : |BROYD|= 0.239D-01 |PRATT|= 0.119D-01 ANGLE= 49.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8324322 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2575909 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099769 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47575408 ------- NiO.scf0 -------- --------- :ITE176:176. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35613E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54659E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578561E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578561E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4715134E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4715134E-03 :DEN : DENSITY INTEGRAL = -1366.52310406 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43090 -2.43090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52344 -2.43090 -1.09253 v5,v5c,v5x -3.52344 -2.43090 -1.09253 :VZERY:v0,v0c,v0x -0.81793 0.00000 -0.81793 v5,v5c,v5x -0.81793 0.00000 -0.81793 :VZERX:v0,v0c,v0x -0.81793 0.00000 -0.81793 v5,v5c,v5x -0.81793 0.00000 -0.81793 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2983 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2530 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 132 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)= -0.8168 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2844903 -4.2844903 -4.2844903 -0.9382339 0.2685999 :EIG00006: 0.2685999 0.2685999 0.2875734 0.2875734 0.3443171 :EIG00011: 0.3443171 0.3443171 0.6227069 1.8020198 1.9084475 :EIG00016: 1.9084475 1.9084475 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.258805 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7612 0.0301 0.0000 0.0000 0.0000 2.1105 5.6507 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: 0.0282 -0.8455 6.0141 -4.2679 0.5137 -0.0778 0.0038 -0.8295 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2084 0.3123 0.2095 0.3209 7.2475 0.2028 0.0263 0.3079 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909969 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1306 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6701 -0.8438 0.0079 -0.6439 0.0009 -2.6040 0.0010 -1.1367 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3557 4.1227 0.3262 0.0324 0.2769 0.0075 0.2251 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.008860 :SUM : SUM OF EIGENVALUES = -23.854490279 :XSUM : SUM OF EIGENVALUES = -30.086488977 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.724050219 Phidc= 585.235835017 Eimp-TrlogGimp= -270.975800334 Tr(Sigma*G)/2-Phidc= -306.511784798 = 70.3235644409 sum_i Sigma_oo(i)*n(i)/2= 283.828836503 *n/2= 286.401321899 :EORB -22.5282026357 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486209125 Ry :2S 001: 2S -71.165101015 Ry :2PP001: 2P* -61.949580846 Ry :2P 001: 2P -60.664406584 Ry :3S 001: 3S -7.198286315 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657159161 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859193 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.729112 0.000000 19932.465001 19938.194113 :RTO002: 2 14.933861 0.000000 304.070300 319.004161 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8400823 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2573969 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099694 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00745 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8324322 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2575909 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099769 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001825 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000451 :DIS : CHARGE DISTANCE ( 0.0001825 for atom 1 spin 1) 0.0001138 :BIG check (qbig,qrms,qtot) 0.608D-04 0.940D-04 0.114D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.628505531557631E-010 2 :PLANE: INTERSTITIAL TOTAL 4.10588 DISTAN 0.135D-02 % :CHARG: CLM CHARGE TOTAL 2.90903 DISTAN 0.119D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.296D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Bounds 0.400D+00 0.200D+00 0.135D+00 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 2.957 RED 0.030 PRED 0.032 NEXT 0.738 :INFO : DMIXM and Projections 0.135D+00 0.738D+00 :DIRP : |BROYD|= 0.365D-03 |PRATT|= 0.123D-03 ANGLE= 10.5 DEGREES :DIRB : |BROYD|= 0.630D-03 |PRATT|= 0.242D-03 ANGLE= 36.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8325325 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2575097 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.47609623 ------- NiO.scf0 -------- --------- :ITE177:177. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35615E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54662E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578628E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578628E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4713698E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4713698E-03 :DEN : DENSITY INTEGRAL = -1366.52283290 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43104 -2.43104 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52360 -2.43104 -1.09256 v5,v5c,v5x -3.52360 -2.43104 -1.09256 :VZERY:v0,v0c,v0x -0.81795 0.00000 -0.81795 v5,v5c,v5x -0.81795 0.00000 -0.81795 :VZERX:v0,v0c,v0x -0.81795 0.00000 -0.81795 v5,v5c,v5x -0.81795 0.00000 -0.81795 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2983 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2530 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 127 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)= -0.8168 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2845073 -4.2845073 -4.2845073 -0.9382112 0.2685907 :EIG00006: 0.2685907 0.2685907 0.2875625 0.2875625 0.3443400 :EIG00011: 0.3443400 0.3443400 0.6227259 1.8020442 1.9084638 :EIG00016: 1.9084638 1.9084638 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.260659 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7631 0.0301 0.0000 0.0000 0.0000 2.1162 5.6469 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: 0.0273 -0.8701 6.0141 -4.2679 0.5141 -0.0778 0.0038 -0.8270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2092 0.3127 0.2095 0.3206 7.2489 0.2029 0.0263 0.3102 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1311 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6701 -0.8437 0.0042 -1.1847 0.0011 -2.0889 0.0010 -1.1152 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3552 4.1269 0.3271 0.0322 0.2740 0.0075 0.2265 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.011349 :SUM : SUM OF EIGENVALUES = -23.854688939 :XSUM : SUM OF EIGENVALUES = -29.924618546 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.605107935 Phidc= 584.634790123 Eimp-TrlogGimp= -272.676353595 Tr(Sigma*G)/2-Phidc= -306.029682188 = 70.3104236794 sum_i Sigma_oo(i)*n(i)/2= 283.717965341 *n/2= 286.053721582 :EORB -22.4927687444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486236822 Ry :2S 001: 2S -71.165127203 Ry :2PP001: 2P* -61.949607306 Ry :2P 001: 2P -60.664433015 Ry :3S 001: 3S -7.198304454 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657140007 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859196 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728541 0.000000 19932.465290 19938.193832 :RTO002: 2 14.934258 0.000000 304.070307 319.004565 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8402410 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2592514 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9105112 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8325325 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2575097 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020934 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004260 :DIS : CHARGE DISTANCE ( 0.0020934 for atom 1 spin 1) 0.0012597 :BIG check (qbig,qrms,qtot) 0.698D-03 0.107D-02 0.126D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.469200299699902E-008 2 :PLANE: INTERSTITIAL TOTAL 4.10617 DISTAN 0.907D-02 % :CHARG: CLM CHARGE TOTAL 2.90903 DISTAN 0.147D-01 % :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.295D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Bounds 0.677D-01 0.200D+00 0.184D+01 0.677D-01 :DIRM : MEMORY 8/8 RESCALE 2.950 RED 9.999 PRED 0.738 NEXT 0.054 :INFO : DMIXM and Projections 0.677D-01 0.542D-01 :DIRP : |BROYD|= 0.258D-03 |PRATT|= 0.415D-03 ANGLE= 19.0 DEGREES :DIRB : |BROYD|= 0.463D-03 |PRATT|= 0.135D-02 ANGLE= 48.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8324556 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2575687 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099757 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44085423 ------- NiO.scf0 -------- --------- :ITE178:178. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35614E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54660E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578579E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578579E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4714464E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4714464E-03 :DEN : DENSITY INTEGRAL = -1366.52307281 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43094 -2.43094 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52347 -2.43094 -1.09254 v5,v5c,v5x -3.52347 -2.43094 -1.09254 :VZERY:v0,v0c,v0x -0.81793 0.00000 -0.81793 v5,v5c,v5x -0.81793 0.00000 -0.81793 :VZERX:v0,v0c,v0x -0.81793 0.00000 -0.81793 v5,v5c,v5x -0.81793 0.00000 -0.81793 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2983 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2530 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 132 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)= -0.8168 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2844937 -4.2844937 -4.2844937 -0.9382262 0.2685982 :EIG00006: 0.2685982 0.2685982 0.2875714 0.2875714 0.3443253 :EIG00011: 0.3443253 0.3443253 0.6227125 1.8020257 1.9084518 :EIG00016: 1.9084518 1.9084518 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.260657 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7631 0.0301 0.0000 0.0000 0.0000 2.1162 5.6469 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: 0.0273 -0.8702 6.0141 -4.2679 0.5141 -0.0778 0.0038 -0.8270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2092 0.3127 0.2095 0.3206 7.2489 0.2029 0.0263 0.3102 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910504 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1311 0.0333 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6701 -0.8437 0.0042 -1.1848 0.0011 -2.0889 0.0010 -1.1152 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3552 4.1269 0.3272 0.0322 0.2740 0.0075 0.2265 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.011327 :SUM : SUM OF EIGENVALUES = -23.854656977 :XSUM : SUM OF EIGENVALUES = -29.924579125 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.605107935 Phidc= 584.634790123 Eimp-TrlogGimp= -272.676353595 Tr(Sigma*G)/2-Phidc= -306.029682188 = 70.3104236794 sum_i Sigma_oo(i)*n(i)/2= 283.717965341 *n/2= 286.053721582 :EORB -22.4927687444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486217533 Ry :2S 001: 2S -71.165107358 Ry :2PP001: 2P* -61.949587475 Ry :2P 001: 2P -60.664413183 Ry :3S 001: 3S -7.198289945 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657149059 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859194 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728511 0.000000 19932.465096 19938.193607 :RTO002: 2 14.934064 0.000000 304.070300 319.004365 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8402562 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2592489 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9105039 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8324556 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2575687 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099757 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020389 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004043 :DIS : CHARGE DISTANCE ( 0.0020389 for atom 1 spin 1) 0.0012216 :BIG check (qbig,qrms,qtot) 0.680D-03 0.104D-02 0.122D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.190449651202848E-008 2 :PLANE: INTERSTITIAL TOTAL 4.10596 DISTAN 0.870D-02 % :CHARG: CLM CHARGE TOTAL 2.90903 DISTAN 0.144D-01 % :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.295D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Bounds 0.693D-01 0.200D+00 0.190D+01 0.693D-01 :DIRM : MEMORY 8/8 RESCALE 2.946 RED 0.977 PRED 0.054 NEXT 0.053 :INFO : DMIXM and Projections 0.693D-01 0.527D-01 :DIRP : |BROYD|= 0.292D-03 |PRATT|= 0.407D-03 ANGLE= 161.1 DEGREES :DIRB : |BROYD|= 0.531D-03 |PRATT|= 0.135D-02 ANGLE= 133.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8325417 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2575021 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099562 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44085400 ------- NiO.scf0 -------- --------- :ITE179:179. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35615E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54662E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578640E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578640E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4713525E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4713525E-03 :DEN : DENSITY INTEGRAL = -1366.52280621 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43106 -2.43106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52361 -2.43106 -1.09256 v5,v5c,v5x -3.52361 -2.43106 -1.09256 :VZERY:v0,v0c,v0x -0.81795 0.00000 -0.81795 v5,v5c,v5x -0.81795 0.00000 -0.81795 :VZERX:v0,v0c,v0x -0.81795 0.00000 -0.81795 v5,v5c,v5x -0.81795 0.00000 -0.81795 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2983 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2530 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 131 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)= -0.8168 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2845089 -4.2845089 -4.2845089 -0.9382088 0.2685899 :EIG00006: 0.2685899 0.2685899 0.2875614 0.2875614 0.3443426 :EIG00011: 0.3443426 0.3443426 0.6227279 1.8020465 1.9084654 :EIG00016: 1.9084654 1.9084654 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.260704 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7631 0.0301 0.0000 0.0000 0.0000 2.1162 5.6469 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: 0.0273 -0.8701 6.0141 -4.2679 0.5141 -0.0778 0.0038 -0.8270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2092 0.3127 0.2095 0.3206 7.2490 0.2029 0.0263 0.3102 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910498 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1310 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6701 -0.8437 0.0042 -1.1847 0.0011 -2.0889 0.0010 -1.1153 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3552 4.1269 0.3271 0.0322 0.2740 0.0075 0.2265 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.011352 :SUM : SUM OF EIGENVALUES = -23.854686221 :XSUM : SUM OF EIGENVALUES = -29.924612353 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.605107935 Phidc= 584.634790123 Eimp-TrlogGimp= -272.676353595 Tr(Sigma*G)/2-Phidc= -306.029682188 = 70.3104236794 sum_i Sigma_oo(i)*n(i)/2= 283.717965341 *n/2= 286.053721582 :EORB -22.4927687444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486240617 Ry :2S 001: 2S -71.165130275 Ry :2PP001: 2P* -61.949610482 Ry :2P 001: 2P -60.664436180 Ry :3S 001: 3S -7.198306169 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657136459 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859196 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728553 0.000000 19932.465334 19938.193887 :RTO002: 2 14.934142 0.000000 304.070305 319.004447 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8402402 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2592964 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9104980 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8325417 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2575021 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099562 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021964 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004132 :DIS : CHARGE DISTANCE ( 0.0021964 for atom 1 spin 1) 0.0013048 :BIG check (qbig,qrms,qtot) 0.732D-03 0.112D-02 0.130D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.600815865665156E-008 2 :PLANE: INTERSTITIAL TOTAL 4.10620 DISTAN 0.924D-02 % :CHARG: CLM CHARGE TOTAL 2.90903 DISTAN 0.151D-01 % :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.294D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Bounds 0.661D-01 0.200D+00 0.262D+01 0.661D-01 :DIRM : MEMORY 8/8 RESCALE 2.939 RED 1.048 PRED 0.053 NEXT 0.038 :INFO : DMIXM and Projections 0.661D-01 0.382D-01 :DIRP : |BROYD|= 0.470D-03 |PRATT|= 0.411D-03 ANGLE= 165.5 DEGREES :DIRB : |BROYD|= 0.104D-02 |PRATT|= 0.135D-02 ANGLE= 135.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8326618 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2574141 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099242 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44085390 ------- NiO.scf0 -------- --------- :ITE180:180. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35618E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54665E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578783E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578783E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4711405E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4711405E-03 :DEN : DENSITY INTEGRAL = -1366.52287009 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43124 -2.43124 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52381 -2.43124 -1.09258 v5,v5c,v5x -3.52381 -2.43124 -1.09258 :VZERY:v0,v0c,v0x -0.81796 0.00000 -0.81796 v5,v5c,v5x -0.81796 0.00000 -0.81796 :VZERX:v0,v0c,v0x -0.81796 0.00000 -0.81796 v5,v5c,v5x -0.81796 0.00000 -0.81796 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2983 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2530 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 130 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)= -0.8167 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2845141 -4.2845141 -4.2845141 -0.9381831 0.2685916 :EIG00006: 0.2685916 0.2685916 0.2875603 0.2875603 0.3443683 :EIG00011: 0.3443683 0.3443683 0.6227521 1.8020767 1.9084876 :EIG00016: 1.9084876 1.9084876 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.260735 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7632 0.0301 0.0000 0.0000 0.0000 2.1162 5.6470 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: 0.0273 -0.8701 6.0141 -4.2679 0.5141 -0.0778 0.0038 -0.8270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2092 0.3127 0.2095 0.3206 7.2490 0.2029 0.0263 0.3102 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910495 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1310 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6701 -0.8437 0.0042 -1.1844 0.0011 -2.0890 0.0010 -1.1152 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3552 4.1269 0.3271 0.0322 0.2740 0.0075 0.2266 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.011346 :SUM : SUM OF EIGENVALUES = -23.854522274 :XSUM : SUM OF EIGENVALUES = -29.924301718 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.605107935 Phidc= 584.634790123 Eimp-TrlogGimp= -272.676353595 Tr(Sigma*G)/2-Phidc= -306.029682188 = 70.3104236794 sum_i Sigma_oo(i)*n(i)/2= 283.717965341 *n/2= 286.053721582 :EORB -22.4927687444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486259782 Ry :2S 001: 2S -71.165144239 Ry :2PP001: 2P* -61.949625158 Ry :2P 001: 2P -60.664450783 Ry :3S 001: 3S -7.198312203 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657111108 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859198 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728591 0.000000 19932.465625 19938.194216 :RTO002: 2 14.934271 0.000000 304.070308 319.004579 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8402246 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2593272 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9104948 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8326618 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2574141 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099242 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022826 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004261 :DIS : CHARGE DISTANCE ( 0.0022826 for atom 1 spin 1) 0.0013543 :BIG check (qbig,qrms,qtot) 0.761D-03 0.116D-02 0.135D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.218115376565505E-008 2 :PLANE: INTERSTITIAL TOTAL 4.10658 DISTAN 0.100D-01 % :CHARG: CLM CHARGE TOTAL 2.90903 DISTAN 0.158D-01 % :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.293D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Bounds 0.629D-01 0.200D+00 0.627D+01 0.629D-01 :DIRM : MEMORY 8/8 RESCALE 2.927 RED 1.051 PRED 0.038 NEXT 0.016 :INFO : DMIXM and Projections 0.629D-01 0.159D-01 :DIRP : |BROYD|= 0.421D-03 |PRATT|= 0.422D-03 ANGLE= 167.7 DEGREES :DIRB : |BROYD|= 0.130D-02 |PRATT|= 0.135D-02 ANGLE= 132.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8327582 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2573518 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9098900 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44086922 ------- NiO.scf0 -------- --------- :ITE181:181. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35620E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54667E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578956E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578956E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4709184E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4709184E-03 :DEN : DENSITY INTEGRAL = -1366.52324952 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43139 -2.43139 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52398 -2.43139 -1.09259 v5,v5c,v5x -3.52398 -2.43139 -1.09259 :VZERY:v0,v0c,v0x -0.81798 0.00000 -0.81798 v5,v5c,v5x -0.81798 0.00000 -0.81798 :VZERX:v0,v0c,v0x -0.81798 0.00000 -0.81798 v5,v5c,v5x -0.81798 0.00000 -0.81798 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2983 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2530 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 131 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)= -0.8167 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2845047 -4.2845047 -4.2845047 -0.9381646 0.2686044 :EIG00006: 0.2686044 0.2686044 0.2875701 0.2875701 0.3443865 :EIG00011: 0.3443865 0.3443865 0.6227724 1.8021015 1.9085078 :EIG00016: 1.9085078 1.9085078 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.260644 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7631 0.0301 0.0000 0.0000 0.0000 2.1162 5.6469 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: 0.0273 -0.8701 6.0141 -4.2679 0.5141 -0.0778 0.0038 -0.8270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2092 0.3128 0.2095 0.3206 7.2489 0.2029 0.0263 0.3102 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910497 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1310 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6701 -0.8437 0.0042 -1.1843 0.0011 -2.0889 0.0010 -1.1152 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3552 4.1269 0.3272 0.0322 0.2740 0.0075 0.2266 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.011310 :SUM : SUM OF EIGENVALUES = -23.854241599 :XSUM : SUM OF EIGENVALUES = -29.923792647 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.605107935 Phidc= 584.634790123 Eimp-TrlogGimp= -272.676353595 Tr(Sigma*G)/2-Phidc= -306.029682188 = 70.3104236794 sum_i Sigma_oo(i)*n(i)/2= 283.717965341 *n/2= 286.053721582 :EORB -22.4927687444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486263879 Ry :2S 001: 2S -71.165140533 Ry :2PP001: 2P* -61.949622453 Ry :2P 001: 2P -60.664447977 Ry :3S 001: 3S -7.198303017 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657091145 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859199 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728570 0.000000 19932.465825 19938.194395 :RTO002: 2 14.934341 0.000000 304.070308 319.004649 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8402132 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2592363 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9104975 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00995 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8327582 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2573518 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9098900 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021746 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004446 :DIS : CHARGE DISTANCE ( 0.0021746 for atom 1 spin 1) 0.0013096 :BIG check (qbig,qrms,qtot) 0.725D-03 0.111D-02 0.131D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.440563409381141E-008 2 :PLANE: INTERSTITIAL TOTAL 4.10691 DISTAN 0.103D-01 % :CHARG: CLM CHARGE TOTAL 2.90904 DISTAN 0.160D-01 % :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.291D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Bounds 0.620D-01 0.200D+00 0.754D+01 0.620D-01 :DIRM : MEMORY 8/8 RESCALE 2.913 RED 1.015 PRED 0.016 NEXT 0.013 :INFO : DMIXM and Projections 0.620D-01 0.133D-01 :DIRP : |BROYD|= 0.628D-03 |PRATT|= 0.425D-03 ANGLE= 168.8 DEGREES :DIRB : |BROYD|= 0.132D-02 |PRATT|= 0.135D-02 ANGLE= 144.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8329660 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2572015 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9098325 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44089383 ------- NiO.scf0 -------- --------- :ITE182:182. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35625E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54672E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579115E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579115E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4707657E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4707657E-03 :DEN : DENSITY INTEGRAL = -1366.52250468 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43169 -2.43169 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52431 -2.43169 -1.09262 v5,v5c,v5x -3.52431 -2.43169 -1.09262 :VZERY:v0,v0c,v0x -0.81801 0.00000 -0.81801 v5,v5c,v5x -0.81801 0.00000 -0.81801 :VZERX:v0,v0c,v0x -0.81801 0.00000 -0.81801 v5,v5c,v5x -0.81801 0.00000 -0.81801 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2983 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2530 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 132 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)= -0.8167 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2845430 -4.2845430 -4.2845430 -0.9381313 0.2685831 :EIG00006: 0.2685831 0.2685831 0.2875442 0.2875442 0.3444178 :EIG00011: 0.3444178 0.3444178 0.6228048 1.8021507 1.9085383 :EIG00016: 1.9085383 1.9085383 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.260581 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7630 0.0301 0.0000 0.0000 0.0000 2.1162 5.6468 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: 0.0273 -0.8701 6.0141 -4.2679 0.5141 -0.0777 0.0038 -0.8269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2092 0.3127 0.2095 0.3206 7.2489 0.2029 0.0263 0.3102 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910478 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1310 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6701 -0.8437 0.0042 -1.1846 0.0011 -2.0884 0.0010 -1.1155 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3552 4.1269 0.3271 0.0322 0.2740 0.0075 0.2266 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.011378 :SUM : SUM OF EIGENVALUES = -23.854399764 :XSUM : SUM OF EIGENVALUES = -29.924027487 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.605107935 Phidc= 584.634790123 Eimp-TrlogGimp= -272.676353595 Tr(Sigma*G)/2-Phidc= -306.029682188 = 70.3104236794 sum_i Sigma_oo(i)*n(i)/2= 283.717965341 *n/2= 286.053721582 :EORB -22.4927687444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486311269 Ry :2S 001: 2S -71.165194253 Ry :2PP001: 2P* -61.949675529 Ry :2P 001: 2P -60.664501113 Ry :3S 001: 3S -7.198343911 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657080526 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859205 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728586 0.000000 19932.466279 19938.194865 :RTO002: 2 14.934301 0.000000 304.070321 319.004622 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8401631 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2591731 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9104781 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00981 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8329660 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2572015 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9098325 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022782 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004775 :DIS : CHARGE DISTANCE ( 0.0022782 for atom 1 spin 1) 0.0013778 :BIG check (qbig,qrms,qtot) 0.759D-03 0.116D-02 0.138D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.882202137266076E-008 2 :PLANE: INTERSTITIAL TOTAL 4.10746 DISTAN 0.108D-01 % :CHARG: CLM CHARGE TOTAL 2.90904 DISTAN 0.168D-01 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.290D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Bounds 0.591D-01 0.200D+00 0.753D+01 0.591D-01 :DIRM : MEMORY 8/8 RESCALE 2.899 RED 1.049 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.591D-01 0.133D-01 :DIRP : |BROYD|= 0.234D-03 |PRATT|= 0.422D-03 ANGLE= 10.8 DEGREES :DIRB : |BROYD|= 0.494D-03 |PRATT|= 0.135D-02 ANGLE= 35.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8328887 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2572573 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9098540 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44088862 ------- NiO.scf0 -------- --------- :ITE183:183. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35623E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54671E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579055E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579055E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4708238E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4708238E-03 :DEN : DENSITY INTEGRAL = -1366.52277266 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43158 -2.43158 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52419 -2.43158 -1.09261 v5,v5c,v5x -3.52419 -2.43158 -1.09261 :VZERY:v0,v0c,v0x -0.81800 0.00000 -0.81800 v5,v5c,v5x -0.81800 0.00000 -0.81800 :VZERX:v0,v0c,v0x -0.81800 0.00000 -0.81800 v5,v5c,v5x -0.81800 0.00000 -0.81800 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2983 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2530 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 128 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)= -0.8167 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2845290 -4.2845290 -4.2845290 -0.9381438 0.2685908 :EIG00006: 0.2685908 0.2685908 0.2875536 0.2875536 0.3444060 :EIG00011: 0.3444060 0.3444060 0.6227927 1.8021324 1.9085269 :EIG00016: 1.9085269 1.9085269 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.260565 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7630 0.0301 0.0000 0.0000 0.0000 2.1162 5.6468 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: 0.0273 -0.8701 6.0141 -4.2679 0.5141 -0.0778 0.0038 -0.8269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2092 0.3127 0.2095 0.3206 7.2489 0.2029 0.0263 0.3102 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910490 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1310 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6701 -0.8437 0.0042 -1.1847 0.0011 -2.0884 0.0010 -1.1155 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3552 4.1269 0.3271 0.0322 0.2740 0.0075 0.2266 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.011353 :SUM : SUM OF EIGENVALUES = -23.854345687 :XSUM : SUM OF EIGENVALUES = -29.923947825 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.605107935 Phidc= 584.634790123 Eimp-TrlogGimp= -272.676353595 Tr(Sigma*G)/2-Phidc= -306.029682188 = 70.3104236794 sum_i Sigma_oo(i)*n(i)/2= 283.717965341 *n/2= 286.053721582 :EORB -22.4927687444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486293954 Ry :2S 001: 2S -71.165174627 Ry :2PP001: 2P* -61.949656138 Ry :2P 001: 2P -60.664481701 Ry :3S 001: 3S -7.198328992 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657084827 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859203 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728579 0.000000 19932.466112 19938.194691 :RTO002: 2 14.934368 0.000000 304.070317 319.004685 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8401815 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2591565 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9104896 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00983 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8328887 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2572573 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9098540 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022012 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004695 :DIS : CHARGE DISTANCE ( 0.0022012 for atom 1 spin 1) 0.0013354 :BIG check (qbig,qrms,qtot) 0.734D-03 0.113D-02 0.134D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.595998057640129E-008 2 :PLANE: INTERSTITIAL TOTAL 4.10725 DISTAN 0.104D-01 % :CHARG: CLM CHARGE TOTAL 2.90904 DISTAN 0.164D-01 % :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.289D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Bounds 0.607D-01 0.200D+00 0.704D+01 0.607D-01 :DIRM : MEMORY 8/8 RESCALE 2.886 RED 0.974 PRED 0.013 NEXT 0.014 :INFO : DMIXM and Projections 0.607D-01 0.142D-01 :DIRP : |BROYD|= 0.275D-03 |PRATT|= 0.419D-03 ANGLE= 6.4 DEGREES :DIRB : |BROYD|= 0.645D-03 |PRATT|= 0.135D-02 ANGLE= 30.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8327981 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2573195 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9098824 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44089097 ------- NiO.scf0 -------- --------- :ITE184:184. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35621E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54668E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578971E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578971E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4708914E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4708914E-03 :DEN : DENSITY INTEGRAL = -1366.52303983 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43145 -2.43145 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52404 -2.43145 -1.09259 v5,v5c,v5x -3.52404 -2.43145 -1.09259 :VZERY:v0,v0c,v0x -0.81798 0.00000 -0.81798 v5,v5c,v5x -0.81798 0.00000 -0.81798 :VZERX:v0,v0c,v0x -0.81798 0.00000 -0.81798 v5,v5c,v5x -0.81798 0.00000 -0.81798 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2983 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2530 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 129 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)= -0.8167 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2845152 -4.2845152 -4.2845152 -0.9381569 0.2685977 :EIG00006: 0.2685977 0.2685977 0.2875628 0.2875628 0.3443940 :EIG00011: 0.3443940 0.3443940 0.6227788 1.8021108 1.9085133 :EIG00016: 1.9085133 1.9085133 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.260577 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7630 0.0301 0.0000 0.0000 0.0000 2.1162 5.6468 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: 0.0273 -0.8701 6.0141 -4.2679 0.5141 -0.0778 0.0038 -0.8269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2092 0.3127 0.2095 0.3206 7.2489 0.2029 0.0263 0.3102 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910458 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1310 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6701 -0.8437 0.0042 -1.1843 0.0011 -2.0890 0.0010 -1.1152 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3552 4.1269 0.3272 0.0322 0.2740 0.0075 0.2266 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.011328 :SUM : SUM OF EIGENVALUES = -23.854301742 :XSUM : SUM OF EIGENVALUES = -29.923887983 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.605107935 Phidc= 584.634790123 Eimp-TrlogGimp= -272.676353595 Tr(Sigma*G)/2-Phidc= -306.029682188 = 70.3104236794 sum_i Sigma_oo(i)*n(i)/2= 283.717965341 *n/2= 286.053721582 :EORB -22.4927687444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486275882 Ry :2S 001: 2S -71.165154257 Ry :2PP001: 2P* -61.949635995 Ry :2P 001: 2P -60.664461537 Ry :3S 001: 3S -7.198314049 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657087659 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859200 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728592 0.000000 19932.465922 19938.194515 :RTO002: 2 14.934018 0.000000 304.070311 319.004329 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8402042 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2591691 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9104580 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00983 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8327981 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2573195 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9098824 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021181 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004165 :DIS : CHARGE DISTANCE ( 0.0021181 for atom 1 spin 1) 0.0012673 :BIG check (qbig,qrms,qtot) 0.706D-03 0.108D-02 0.127D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.233417086653104E-008 2 :PLANE: INTERSTITIAL TOTAL 4.10701 DISTAN 0.100D-01 % :CHARG: CLM CHARGE TOTAL 2.90904 DISTAN 0.158D-01 % :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.287D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Bounds 0.629D-01 0.200D+00 0.931D+01 0.629D-01 :DIRM : MEMORY 8/8 RESCALE 2.870 RED 0.965 PRED 0.014 NEXT 0.011 :INFO : DMIXM and Projections 0.629D-01 0.107D-01 :DIRP : |BROYD|= 0.316D-03 |PRATT|= 0.415D-03 ANGLE= 142.8 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.135D-02 ANGLE= 87.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8329097 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2572236 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9098667 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44089215 ------- NiO.scf0 -------- --------- :ITE185:185. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35623E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54672E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578947E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578947E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4708898E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4708898E-03 :DEN : DENSITY INTEGRAL = -1366.52211183 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43159 -2.43159 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52422 -2.43159 -1.09263 v5,v5c,v5x -3.52422 -2.43159 -1.09263 :VZERY:v0,v0c,v0x -0.81800 0.00000 -0.81800 v5,v5c,v5x -0.81800 0.00000 -0.81800 :VZERX:v0,v0c,v0x -0.81800 0.00000 -0.81800 v5,v5c,v5x -0.81800 0.00000 -0.81800 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2983 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2530 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 127 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)= -0.8167 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2845575 -4.2845575 -4.2845575 -0.9381350 0.2685678 :EIG00006: 0.2685678 0.2685678 0.2875320 0.2875320 0.3444154 :EIG00011: 0.3444154 0.3444154 0.6227952 1.8021364 1.9085262 :EIG00016: 1.9085262 1.9085262 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.260819 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7632 0.0301 0.0000 0.0000 0.0000 2.1163 5.6470 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: 0.0273 -0.8701 6.0141 -4.2680 0.5141 -0.0778 0.0038 -0.8269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2092 0.3127 0.2095 0.3206 7.2491 0.2029 0.0263 0.3102 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910464 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7346 4.1310 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6701 -0.8437 0.0042 -1.1848 0.0011 -2.0885 0.0010 -1.1155 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3552 4.1268 0.3271 0.0322 0.2740 0.0075 0.2266 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.011416 :SUM : SUM OF EIGENVALUES = -23.854620645 :XSUM : SUM OF EIGENVALUES = -29.924422226 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.605107935 Phidc= 584.634790123 Eimp-TrlogGimp= -272.676353595 Tr(Sigma*G)/2-Phidc= -306.029682188 = 70.3104236794 sum_i Sigma_oo(i)*n(i)/2= 283.717965341 *n/2= 286.053721582 :EORB -22.4927687444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486320355 Ry :2S 001: 2S -71.165207290 Ry :2PP001: 2P* -61.949688080 Ry :2P 001: 2P -60.664513713 Ry :3S 001: 3S -7.198358550 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657082094 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859204 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728691 0.000000 19932.466231 19938.194921 :RTO002: 2 14.934312 0.000000 304.070326 319.004638 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8401760 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2594115 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9104641 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.01005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8329097 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2572236 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9098667 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025958 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004447 :DIS : CHARGE DISTANCE ( 0.0025958 for atom 1 spin 1) 0.0015203 :BIG check (qbig,qrms,qtot) 0.865D-03 0.132D-02 0.152D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.375911161086718E-008 2 :PLANE: INTERSTITIAL TOTAL 4.10725 DISTAN 0.113D-01 % :CHARG: CLM CHARGE TOTAL 2.90903 DISTAN 0.173D-01 % :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.299D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Bounds 0.574D-01 0.200D+00 0.128D+01 0.574D-01 :DIRM : MEMORY 8/8 RESCALE 2.986 RED 1.097 PRED 0.011 NEXT 0.078 :INFO : DMIXM and Projections 0.574D-01 0.779D-01 :DIRP : |BROYD|= 0.101D-01 |PRATT|= 0.443D-03 ANGLE= 7.8 DEGREES :DIRB : |BROYD|= 0.215D-01 |PRATT|= 0.135D-02 ANGLE= 35.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8297248 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2595074 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9107678 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44086881 ------- NiO.scf0 -------- --------- :ITE186:186. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35554E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54591E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576230E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576230E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4735519E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4735519E-03 :DEN : DENSITY INTEGRAL = -1366.53181268 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42701 -2.42701 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51910 -2.42701 -1.09209 v5,v5c,v5x -3.51910 -2.42701 -1.09209 :VZERY:v0,v0c,v0x -0.81754 0.00000 -0.81754 v5,v5c,v5x -0.81754 0.00000 -0.81754 :VZERX:v0,v0c,v0x -0.81754 0.00000 -0.81754 v5,v5c,v5x -0.81754 0.00000 -0.81754 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2978 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2533 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 130 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)= -0.8172 E(BOTTOM)= -1.619 E(TOP)= -0.016 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2840327 -4.2840327 -4.2840327 -0.9386552 0.2688423 :EIG00006: 0.2688423 0.2688423 0.2878803 0.2878803 0.3439238 :EIG00011: 0.3439238 0.3439238 0.6222842 1.8013768 1.9080442 :EIG00016: 1.9080442 1.9080442 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.259161 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7616 0.0301 0.0000 0.0000 0.0000 2.1151 5.6465 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: 0.0273 -0.8705 6.0141 -4.2674 0.5419 -0.0742 0.0038 -0.8262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2092 0.3130 0.2095 0.3208 7.2196 0.2035 0.0263 0.3105 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910558 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1311 0.0333 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6701 -0.8442 0.0042 -1.1730 0.0011 -2.0091 0.0010 -1.0801 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3554 4.1268 0.3274 0.0322 0.2742 0.0075 0.2274 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.010488 :SUM : SUM OF EIGENVALUES = -23.853074337 :XSUM : SUM OF EIGENVALUES = -29.922312916 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.605107935 Phidc= 584.634790123 Eimp-TrlogGimp= -272.676353595 Tr(Sigma*G)/2-Phidc= -306.029682188 = 70.3104236794 sum_i Sigma_oo(i)*n(i)/2= 283.717965341 *n/2= 286.053721582 :EORB -22.4927687444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.485636280 Ry :2S 001: 2S -71.164449092 Ry :2PP001: 2P* -61.948937003 Ry :2P 001: 2P -60.663761984 Ry :3S 001: 3S -7.197795559 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657299074 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859126 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728428 0.000000 19932.459315 19938.187743 :RTO002: 2 14.933373 0.000000 304.070163 319.003536 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8409071 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2577523 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9105581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00922 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8297248 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2595074 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9107678 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024385 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003062 :DIS : CHARGE DISTANCE ( 0.0024385 for atom 1 spin 1) 0.0013723 :BIG check (qbig,qrms,qtot) 0.813D-03 0.123D-02 0.137D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.487901400214565E-008 2 :PLANE: INTERSTITIAL TOTAL 4.09870 DISTAN 0.770D-02 % :CHARG: CLM CHARGE TOTAL 2.90903 DISTAN 0.123D-01 % :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.298D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Bounds 0.811D-01 0.200D+00 0.735D+00 0.811D-01 :DIRM : MEMORY 8/8 RESCALE 2.983 RED 0.708 PRED 0.078 NEXT 0.136 :INFO : DMIXM and Projections 0.811D-01 0.136D+00 :DIRP : |BROYD|= 0.212D-02 |PRATT|= 0.426D-03 ANGLE= 2.8 DEGREES :DIRB : |BROYD|= 0.452D-02 |PRATT|= 0.135D-02 ANGLE= 47.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8304789 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2589381 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9105830 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44093771 ------- NiO.scf0 -------- --------- :ITE187:187. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35571E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54612E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576546E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576546E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4733396E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4733396E-03 :DEN : DENSITY INTEGRAL = -1366.52733320 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42804 -2.42804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52029 -2.42804 -1.09225 v5,v5c,v5x -3.52029 -2.42804 -1.09225 :VZERY:v0,v0c,v0x -0.81765 0.00000 -0.81765 v5,v5c,v5x -0.81765 0.00000 -0.81765 :VZERX:v0,v0c,v0x -0.81765 0.00000 -0.81765 v5,v5c,v5x -0.81765 0.00000 -0.81765 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2980 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2532 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 128 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)= -0.8171 E(BOTTOM)= -1.619 E(TOP)= -0.015 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2842370 -4.2842370 -4.2842370 -0.9385367 0.2687101 :EIG00006: 0.2687101 0.2687101 0.2877343 0.2877343 0.3440341 :EIG00011: 0.3440341 0.3440341 0.6223922 1.8015515 1.9081415 :EIG00016: 1.9081415 1.9081415 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.237389 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7398 0.0301 0.0000 0.0000 0.0000 2.1124 5.6274 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: 0.0865 -0.2963 6.0236 -4.2609 0.0398 -0.6788 0.0046 -0.6932 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1500 0.1072 0.2000 0.1105 7.7000 0.3371 0.0255 0.1573 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1311 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6736 -0.8423 0.2816 -0.0442 0.0011 -2.0413 0.0003 -3.1879 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0609 0.2592 3.8495 0.1401 0.0321 0.3049 0.0081 0.3196 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.987340 :SUM : SUM OF EIGENVALUES = -23.861742667 :XSUM : SUM OF EIGENVALUES = -29.924253978 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.597409547 Phidc= 584.826123962 Eimp-TrlogGimp= -272.880450139 Tr(Sigma*G)/2-Phidc= -306.228714414 = 70.3105054224 sum_i Sigma_oo(i)*n(i)/2= 283.71538881 *n/2= 286.147671259 :EORB -22.5073973444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.485864484 Ry :2S 001: 2S -71.164719385 Ry :2PP001: 2P* -61.949202757 Ry :2P 001: 2P -60.664028174 Ry :3S 001: 3S -7.198012008 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657289610 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859149 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728321 0.000000 19932.461168 19938.189489 :RTO002: 2 14.933182 0.000000 304.070232 319.003414 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8395915 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2359800 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9104721 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98604 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8304789 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2589381 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9105830 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0304769 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001486 :DIS : CHARGE DISTANCE ( 0.0304769 for atom 1 spin 1) 0.0153127 :BIG check (qbig,qrms,qtot) 0.102D-01 0.152D-01 0.153D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.600757147750788E-006 2 :PLANE: INTERSTITIAL TOTAL 4.10049 DISTAN 0.926D-01 % :CHARG: CLM CHARGE TOTAL 2.90902 DISTAN 0.155D+00 % :REDuction and DMIX in Broyd: 1.0698 0.2000 :INFO : Dynamic rescale 0.299D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Bounds 0.405D-01 0.200D+00 0.850D+01 0.405D-01 :DIRM : MEMORY 8/8 RESCALE 2.985 RED 9.999 PRED 0.136 NEXT 0.012 :INFO : DMIXM and Projections 0.405D-01 0.118D-01 :DIRP : |BROYD|= 0.105D-02 |PRATT|= 0.256D-02 ANGLE= 166.5 DEGREES :DIRB : |BROYD|= 0.310D-02 |PRATT|= 0.849D-02 ANGLE= 129.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8300791 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2592602 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9106607 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46276240 ------- NiO.scf0 -------- --------- :ITE188:188. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35562E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54600E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576540E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576540E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4732632E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4732632E-03 :DEN : DENSITY INTEGRAL = -1366.53073665 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42752 -2.42752 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51967 -2.42752 -1.09215 v5,v5c,v5x -3.51967 -2.42752 -1.09215 :VZERY:v0,v0c,v0x -0.81760 0.00000 -0.81760 v5,v5c,v5x -0.81760 0.00000 -0.81760 :VZERX:v0,v0c,v0x -0.81760 0.00000 -0.81760 v5,v5c,v5x -0.81760 0.00000 -0.81760 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2979 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2533 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 125 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)= -0.8171 E(BOTTOM)= -1.619 E(TOP)= -0.015 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2840879 -4.2840879 -4.2840879 -0.9386019 0.2688145 :EIG00006: 0.2688145 0.2688145 0.2878442 0.2878442 0.3439728 :EIG00011: 0.3439728 0.3439728 0.6223392 1.8014612 1.9080976 :EIG00016: 1.9080976 1.9080976 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.236733 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7392 0.0301 0.0000 0.0000 0.0000 2.1120 5.6271 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: 0.0878 -0.2920 6.0237 -4.2607 0.0399 -0.6766 0.0046 -0.6872 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1488 0.1081 0.1999 0.1105 7.6992 0.3372 0.0255 0.1576 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910493 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1311 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6739 -0.8422 0.2869 -0.0434 0.0011 -2.0374 0.0003 -3.1763 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0606 0.2605 3.8443 0.1402 0.0321 0.3050 0.0081 0.3198 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.987020 :SUM : SUM OF EIGENVALUES = -23.860536606 :XSUM : SUM OF EIGENVALUES = -29.922222122 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.597409547 Phidc= 584.826123962 Eimp-TrlogGimp= -272.880450139 Tr(Sigma*G)/2-Phidc= -306.228714414 = 70.3105054224 sum_i Sigma_oo(i)*n(i)/2= 283.71538881 *n/2= 286.147671259 :EORB -22.5073973444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.485711276 Ry :2S 001: 2S -71.164531379 Ry :2PP001: 2P* -61.949018643 Ry :2P 001: 2P -60.663843682 Ry :3S 001: 3S -7.197854871 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657288283 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859134 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728109 0.000000 19932.460105 19938.188214 :RTO002: 2 14.932880 0.000000 304.070189 319.003070 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8397079 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2353245 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9104933 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98553 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8300791 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2592602 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9106607 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0319445 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002506 :DIS : CHARGE DISTANCE ( 0.0319445 for atom 1 spin 1) 0.0160976 :BIG check (qbig,qrms,qtot) 0.106D-01 0.160D-01 0.161D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.887345793938510E-006 2 :PLANE: INTERSTITIAL TOTAL 4.09965 DISTAN 0.962D-01 % :CHARG: CLM CHARGE TOTAL 2.90903 DISTAN 0.163D+00 % :REDuction and DMIX in Broyd: 1.0683 0.2000 :INFO : Dynamic rescale 0.299D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Bounds 0.387D-01 0.200D+00 0.976D+01 0.387D-01 :DIRM : MEMORY 8/8 RESCALE 2.991 RED 1.047 PRED 0.012 NEXT 0.010 :INFO : DMIXM and Projections 0.387D-01 0.102D-01 :DIRP : |BROYD|= 0.180D-02 |PRATT|= 0.255D-02 ANGLE= 8.6 DEGREES :DIRB : |BROYD|= 0.453D-02 |PRATT|= 0.849D-02 ANGLE= 47.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8307380 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2587353 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9105268 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46285423 ------- NiO.scf0 -------- --------- :ITE189:189. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35576E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54620E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576659E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576659E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4732418E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4732418E-03 :DEN : DENSITY INTEGRAL = -1366.52589687 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42839 -2.42839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52070 -2.42839 -1.09231 v5,v5c,v5x -3.52070 -2.42839 -1.09231 :VZERY:v0,v0c,v0x -0.81769 0.00000 -0.81769 v5,v5c,v5x -0.81769 0.00000 -0.81769 :VZERX:v0,v0c,v0x -0.81769 0.00000 -0.81769 v5,v5c,v5x -0.81769 0.00000 -0.81769 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2981 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2531 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 130 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)= -0.8170 E(BOTTOM)= -1.619 E(TOP)= -0.015 1 2 177 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2843068 -4.2843068 -4.2843068 -0.9384898 0.2686651 :EIG00006: 0.2686651 0.2686651 0.2876846 0.2876846 0.3440795 :EIG00011: 0.3440795 0.3440795 0.6224324 1.8016120 1.9081762 :EIG00016: 1.9081762 1.9081762 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.237651 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7401 0.0301 0.0000 0.0000 0.0000 2.1126 5.6275 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: 0.0865 -0.2962 6.0236 -4.2610 0.0398 -0.6788 0.0046 -0.6932 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1500 0.1072 0.2000 0.1105 7.7002 0.3370 0.0255 0.1573 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910449 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1311 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6736 -0.8423 0.2816 -0.0442 0.0011 -2.0412 0.0003 -3.1878 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0609 0.2592 3.8495 0.1401 0.0321 0.3049 0.0081 0.3196 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.987478 :SUM : SUM OF EIGENVALUES = -23.862162750 :XSUM : SUM OF EIGENVALUES = -29.924937653 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.597409547 Phidc= 584.826123962 Eimp-TrlogGimp= -272.880450139 Tr(Sigma*G)/2-Phidc= -306.228714414 = 70.3105054224 sum_i Sigma_oo(i)*n(i)/2= 283.71538881 *n/2= 286.147671259 :EORB -22.5073973444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.485942818 Ry :2S 001: 2S -71.164810862 Ry :2PP001: 2P* -61.949292813 Ry :2P 001: 2P -60.664118366 Ry :3S 001: 3S -7.198085791 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657269001 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859157 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728448 0.000000 19932.461799 19938.190247 :RTO002: 2 14.933309 0.000000 304.070247 319.003556 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8395303 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2362422 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9104490 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98622 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8307380 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2587353 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9105268 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0298273 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001263 :DIS : CHARGE DISTANCE ( 0.0298273 for atom 1 spin 1) 0.0149768 :BIG check (qbig,qrms,qtot) 0.994D-02 0.149D-01 0.150D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.455829504800393E-006 2 :PLANE: INTERSTITIAL TOTAL 4.10112 DISTAN 0.907D-01 % :CHARG: CLM CHARGE TOTAL 2.90902 DISTAN 0.152D+00 % :REDuction and DMIX in Broyd: 1.0705 0.2000 :INFO : Dynamic rescale 0.300D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Bounds 0.414D-01 0.200D+00 0.118D+02 0.414D-01 :DIRM : MEMORY 8/8 RESCALE 3.001 RED 0.935 PRED 0.010 NEXT 0.008 :INFO : DMIXM and Projections 0.414D-01 0.847D-02 :DIRP : |BROYD|= 0.355D-02 |PRATT|= 0.258D-02 ANGLE= 174.7 DEGREES :DIRB : |BROYD|= 0.746D-02 |PRATT|= 0.849D-02 ANGLE= 132.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8295685 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2596950 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9107365 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46273300 ------- NiO.scf0 -------- --------- :ITE190:190. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35551E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54585E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576232E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576232E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4736672E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4736672E-03 :DEN : DENSITY INTEGRAL = -1366.53254527 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42680 -2.42680 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51883 -2.42680 -1.09203 v5,v5c,v5x -3.51883 -2.42680 -1.09203 :VZERY:v0,v0c,v0x -0.81752 0.00000 -0.81752 v5,v5c,v5x -0.81752 0.00000 -0.81752 :VZERX:v0,v0c,v0x -0.81752 0.00000 -0.81752 v5,v5c,v5x -0.81752 0.00000 -0.81752 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2978 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2534 E(BOTTOM)= -0.046 E(TOP)= 0.553 0 1 130 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)= -0.8173 E(BOTTOM)= -1.619 E(TOP)= -0.016 1 2 174 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2839713 -4.2839713 -4.2839713 -0.9387295 0.2688863 :EIG00006: 0.2688863 0.2688863 0.2879243 0.2879243 0.3438410 :EIG00011: 0.3438410 0.3438410 0.6222400 1.8013379 1.9080184 :EIG00016: 1.9080184 1.9080184 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.236221 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2365 6.2236 7.7387 0.0301 0.0000 0.0000 0.0000 2.1117 5.6270 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: 0.0892 -0.2875 6.0245 -4.2600 0.0402 -0.6727 0.0046 -0.6824 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1473 0.1091 0.1990 0.1109 7.6985 0.3373 0.0255 0.1577 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910656 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1313 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0196 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: 1.6739 -0.8424 0.2984 -0.0419 0.0011 -1.9800 0.0004 -3.1622 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0606 0.2606 3.8329 0.1406 0.0321 0.3053 0.0081 0.3199 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.986825 :SUM : SUM OF EIGENVALUES = -23.860223333 :XSUM : SUM OF EIGENVALUES = -29.921785557 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.597409547 Phidc= 584.826123962 Eimp-TrlogGimp= -272.880450139 Tr(Sigma*G)/2-Phidc= -306.228714414 = 70.3105054224 sum_i Sigma_oo(i)*n(i)/2= 283.71538881 *n/2= 286.147671259 :EORB -22.5073973444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.485568023 Ry :2S 001: 2S -71.164377125 Ry :2PP001: 2P* -61.948865492 Ry :2P 001: 2P -60.663690430 Ry :3S 001: 3S -7.197731408 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657428824 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859120 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.727537 0.000000 19932.458883 19938.186420 :RTO002: 2 14.933050 0.000000 304.070208 319.003257 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8397745 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2348122 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9106564 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98524 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8295685 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2596950 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9107365 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0330831 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001218 :DIS : CHARGE DISTANCE ( 0.0330831 for atom 1 spin 1) 0.0166024 :BIG check (qbig,qrms,qtot) 0.110D-01 0.165D-01 0.166D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.207051100656663E-006 2 :PLANE: INTERSTITIAL TOTAL 4.09825 DISTAN 0.100D+00 % :CHARG: CLM CHARGE TOTAL 2.90904 DISTAN 0.169D+00 % :REDuction and DMIX in Broyd: 1.0673 0.2000 :INFO : Dynamic rescale 0.301D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Bounds 0.374D-01 0.200D+00 0.931D+01 0.374D-01 :DIRM : MEMORY 8/8 RESCALE 3.013 RED 1.108 PRED 0.008 NEXT 0.011 :INFO : DMIXM and Projections 0.374D-01 0.107D-01 :DIRP : |BROYD|= 0.523D-02 |PRATT|= 0.258D-02 ANGLE= 5.6 DEGREES :DIRB : |BROYD|= 0.109D-01 |PRATT|= 0.849D-02 ANGLE= 48.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8312696 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2582916 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9104388 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46286941 ------- NiO.scf0 -------- --------- :ITE191:191. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35587E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54636E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576854E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576854E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4730257E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4730257E-03 :DEN : DENSITY INTEGRAL = -1366.52298434 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42911 -2.42911 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52156 -2.42911 -1.09245 v5,v5c,v5x -3.52156 -2.42911 -1.09245 :VZERY:v0,v0c,v0x -0.81777 0.00000 -0.81777 v5,v5c,v5x -0.81777 0.00000 -0.81777 :VZERX:v0,v0c,v0x -0.81777 0.00000 -0.81777 v5,v5c,v5x -0.81777 0.00000 -0.81777 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2982 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2530 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 132 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)= -0.8169 E(BOTTOM)= -1.619 E(TOP)= -0.015 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2844581 -4.2844581 -4.2844581 -0.9383749 0.2685654 :EIG00006: 0.2685654 0.2685654 0.2875769 0.2875769 0.3441951 :EIG00011: 0.3441951 0.3441951 0.6225228 1.8017370 1.9082493 :EIG00016: 1.9082493 1.9082493 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.238221 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7406 0.0301 0.0000 0.0000 0.0000 2.1129 5.6277 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: 0.0865 -0.2961 6.0236 -4.2611 0.0398 -0.6788 0.0046 -0.6931 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1500 0.1073 0.2000 0.1106 7.7008 0.3369 0.0255 0.1574 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910312 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1310 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6736 -0.8422 0.2816 -0.0441 0.0011 -2.0411 0.0003 -3.1875 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0609 0.2592 3.8494 0.1402 0.0321 0.3048 0.0081 0.3195 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.987765 :SUM : SUM OF EIGENVALUES = -23.862987633 :XSUM : SUM OF EIGENVALUES = -29.926267784 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.597409547 Phidc= 584.826123962 Eimp-TrlogGimp= -272.880450139 Tr(Sigma*G)/2-Phidc= -306.228714414 = 70.3105054224 sum_i Sigma_oo(i)*n(i)/2= 283.71538881 *n/2= 286.147671259 :EORB -22.5073973444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486113499 Ry :2S 001: 2S -71.165006210 Ry :2PP001: 2P* -61.949485486 Ry :2P 001: 2P -60.664311294 Ry :3S 001: 3S -7.198245569 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657181048 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859173 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728921 0.000000 19932.463130 19938.192050 :RTO002: 2 14.933140 0.000000 304.070259 319.003400 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8394276 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2368122 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9103115 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98655 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8312696 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2582916 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9104388 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0284699 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001670 :DIS : CHARGE DISTANCE ( 0.0284699 for atom 1 spin 1) 0.0143185 :BIG check (qbig,qrms,qtot) 0.949D-02 0.142D-01 0.143D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.165721452987657E-006 2 :PLANE: INTERSTITIAL TOTAL 4.10244 DISTAN 0.867D-01 % :CHARG: CLM CHARGE TOTAL 2.90900 DISTAN 0.145D+00 % :REDuction and DMIX in Broyd: 1.0718 0.2000 :INFO : Dynamic rescale 0.302D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Bounds 0.434D-01 0.200D+00 0.914D+01 0.434D-01 :DIRM : MEMORY 8/8 RESCALE 3.025 RED 0.862 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.434D-01 0.109D-01 :DIRP : |BROYD|= 0.123D-02 |PRATT|= 0.260D-02 ANGLE= 175.1 DEGREES :DIRB : |BROYD|= 0.259D-02 |PRATT|= 0.850D-02 ANGLE= 132.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8308632 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2586239 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9105129 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46267812 ------- NiO.scf0 -------- --------- :ITE192:192. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35579E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54624E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576703E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576703E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4731679E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4731679E-03 :DEN : DENSITY INTEGRAL = -1366.52533080 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42856 -2.42856 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52091 -2.42856 -1.09235 v5,v5c,v5x -3.52091 -2.42856 -1.09235 :VZERY:v0,v0c,v0x -0.81771 0.00000 -0.81771 v5,v5c,v5x -0.81771 0.00000 -0.81771 :VZERX:v0,v0c,v0x -0.81771 0.00000 -0.81771 v5,v5c,v5x -0.81771 0.00000 -0.81771 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2981 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.2531 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 127 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)= -0.8170 E(BOTTOM)= -1.619 E(TOP)= -0.015 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2843405 -4.2843405 -4.2843405 -0.9384571 0.2686430 :EIG00006: 0.2686430 0.2686430 0.2876611 0.2876611 0.3441134 :EIG00011: 0.3441134 0.3441134 0.6224566 1.8016419 1.9081949 :EIG00016: 1.9081949 1.9081949 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.237545 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7399 0.0301 0.0000 0.0000 0.0000 2.1126 5.6273 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: 0.0865 -0.2962 6.0236 -4.2610 0.0398 -0.6788 0.0046 -0.6932 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1500 0.1072 0.2000 0.1106 7.7001 0.3370 0.0255 0.1574 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1311 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6735 -0.8423 0.2816 -0.0441 0.0011 -2.0412 0.0003 -3.1877 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0609 0.2592 3.8494 0.1401 0.0321 0.3048 0.0081 0.3196 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.987532 :SUM : SUM OF EIGENVALUES = -23.862297152 :XSUM : SUM OF EIGENVALUES = -29.925140216 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.597409547 Phidc= 584.826123962 Eimp-TrlogGimp= -272.880450139 Tr(Sigma*G)/2-Phidc= -306.228714414 = 70.3105054224 sum_i Sigma_oo(i)*n(i)/2= 283.71538881 *n/2= 286.147671259 :EORB -22.5073973444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.485982977 Ry :2S 001: 2S -71.164854387 Ry :2PP001: 2P* -61.949335991 Ry :2P 001: 2P -60.664161576 Ry :3S 001: 3S -7.198121362 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657234610 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859161 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728609 0.000000 19932.462120 19938.190729 :RTO002: 2 14.933001 0.000000 304.070246 319.003247 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8395136 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2361363 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9103733 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98602 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8308632 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2586239 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9105129 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0298785 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001761 :DIS : CHARGE DISTANCE ( 0.0298785 for atom 1 spin 1) 0.0150273 :BIG check (qbig,qrms,qtot) 0.996D-02 0.149D-01 0.150D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.460818375433330E-006 2 :PLANE: INTERSTITIAL TOTAL 4.10145 DISTAN 0.907D-01 % :CHARG: CLM CHARGE TOTAL 2.90901 DISTAN 0.152D+00 % :REDuction and DMIX in Broyd: 1.0704 0.2000 :INFO : Dynamic rescale 0.304D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Bounds 0.414D-01 0.200D+00 0.993D+01 0.414D-01 :DIRM : MEMORY 8/8 RESCALE 3.036 RED 1.049 PRED 0.011 NEXT 0.010 :INFO : DMIXM and Projections 0.414D-01 0.101D-01 :DIRP : |BROYD|= 0.422D-03 |PRATT|= 0.261D-02 ANGLE= 174.0 DEGREES :DIRB : |BROYD|= 0.820D-03 |PRATT|= 0.850D-02 ANGLE= 127.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8307431 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2587347 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9105223 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46273025 ------- NiO.scf0 -------- --------- :ITE193:193. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35576E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54620E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576633E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1576633E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4732613E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4732613E-03 :DEN : DENSITY INTEGRAL = -1366.52582829 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42839 -2.42839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52071 -2.42839 -1.09232 v5,v5c,v5x -3.52071 -2.42839 -1.09232 :VZERY:v0,v0c,v0x -0.81769 0.00000 -0.81769 v5,v5c,v5x -0.81769 0.00000 -0.81769 :VZERX:v0,v0c,v0x -0.81769 0.00000 -0.81769 v5,v5c,v5x -0.81769 0.00000 -0.81769 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2981 E(BOTTOM)= -4.358 E(TOP)= -4.238 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2531 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 130 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)= -0.8170 E(BOTTOM)= -1.619 E(TOP)= -0.015 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2843068 -4.2843068 -4.2843068 -0.9384926 0.2686650 :EIG00006: 0.2686650 0.2686650 0.2876851 0.2876851 0.3440757 :EIG00011: 0.3440757 0.3440757 0.6224313 1.8016127 1.9081764 :EIG00016: 1.9081764 1.9081764 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.237639 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7400 0.0301 0.0000 0.0000 0.0000 2.1126 5.6275 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: 0.0865 -0.2962 6.0236 -4.2610 0.0398 -0.6788 0.0046 -0.6932 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1500 0.1072 0.2000 0.1105 7.7002 0.3370 0.0255 0.1573 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910438 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1311 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6736 -0.8423 0.2816 -0.0442 0.0011 -2.0412 0.0003 -3.1878 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0609 0.2592 3.8495 0.1401 0.0321 0.3049 0.0081 0.3196 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.987479 :SUM : SUM OF EIGENVALUES = -23.862185016 :XSUM : SUM OF EIGENVALUES = -29.924975574 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.597409547 Phidc= 584.826123962 Eimp-TrlogGimp= -272.880450139 Tr(Sigma*G)/2-Phidc= -306.228714414 = 70.3105054224 sum_i Sigma_oo(i)*n(i)/2= 283.71538881 *n/2= 286.147671259 :EORB -22.5073973444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.485945221 Ry :2S 001: 2S -71.164812128 Ry :2PP001: 2P* -61.949294238 Ry :2P 001: 2P -60.664119775 Ry :3S 001: 3S -7.198085892 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657283668 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859157 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728407 0.000000 19932.461838 19938.190245 :RTO002: 2 14.933098 0.000000 304.070263 319.003361 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8395237 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2362307 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9104376 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98619 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8307431 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2587347 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9105223 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0298358 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001238 :DIS : CHARGE DISTANCE ( 0.0298358 for atom 1 spin 1) 0.0149798 :BIG check (qbig,qrms,qtot) 0.995D-02 0.149D-01 0.150D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.463520486567615E-006 2 :PLANE: INTERSTITIAL TOTAL 4.10111 DISTAN 0.908D-01 % :CHARG: CLM CHARGE TOTAL 2.90901 DISTAN 0.152D+00 % :REDuction and DMIX in Broyd: 1.0705 0.2000 :INFO : Dynamic rescale 0.305D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Bounds 0.414D-01 0.200D+00 0.122D+02 0.414D-01 :DIRM : MEMORY 8/8 RESCALE 3.047 RED 0.999 PRED 0.010 NEXT 0.008 :INFO : DMIXM and Projections 0.414D-01 0.822D-02 :DIRP : |BROYD|= 0.526D-02 |PRATT|= 0.262D-02 ANGLE= 7.8 DEGREES :DIRB : |BROYD|= 0.974D-02 |PRATT|= 0.850D-02 ANGLE= 52.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8323321 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2575372 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9101307 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46273204 ------- NiO.scf0 -------- --------- :ITE194:194. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35610E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54665E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577261E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1577261E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4724137E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4724137E-03 :DEN : DENSITY INTEGRAL = -1366.51962211 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43055 -2.43055 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52326 -2.43055 -1.09271 v5,v5c,v5x -3.52326 -2.43055 -1.09271 :VZERY:v0,v0c,v0x -0.81791 0.00000 -0.81791 v5,v5c,v5x -0.81791 0.00000 -0.81791 :VZERX:v0,v0c,v0x -0.81791 0.00000 -0.81791 v5,v5c,v5x -0.81791 0.00000 -0.81791 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2984 E(BOTTOM)= -4.358 E(TOP)= -4.239 1 2 159 LOCAL ORBITAL :E2_0001: E( 2)= 0.2529 E(BOTTOM)= -0.047 E(TOP)= 0.553 0 1 124 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)= -0.8168 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2846106 -4.2846106 -4.2846106 -0.9382238 0.2684874 :EIG00006: 0.2684874 0.2684874 0.2874874 0.2874874 0.3443283 :EIG00011: 0.3443283 0.3443283 0.6226817 1.8019857 1.9084089 :EIG00016: 1.9084089 1.9084089 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.238379 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7408 0.0301 0.0000 0.0000 0.0000 2.1132 5.6276 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: 0.0865 -0.2960 6.0236 -4.2613 0.0398 -0.6786 0.0046 -0.6930 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1500 0.1073 0.2000 0.1107 7.7010 0.3369 0.0255 0.1574 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910365 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1310 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6736 -0.8420 0.2816 -0.0440 0.0011 -2.0409 0.0003 -3.1875 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0609 0.2592 3.8494 0.1403 0.0321 0.3048 0.0081 0.3194 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.988007 :SUM : SUM OF EIGENVALUES = -23.863437381 :XSUM : SUM OF EIGENVALUES = -29.926839139 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.597409547 Phidc= 584.826123962 Eimp-TrlogGimp= -272.880450139 Tr(Sigma*G)/2-Phidc= -306.228714414 = 70.3105054224 sum_i Sigma_oo(i)*n(i)/2= 283.71538881 *n/2= 286.147671259 :EORB -22.5073973444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486362313 Ry :2S 001: 2S -71.165246152 Ry :2PP001: 2P* -61.949727316 Ry :2P 001: 2P -60.664552919 Ry :3S 001: 3S -7.198409816 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657258817 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859199 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728687 0.000000 19932.465923 19938.194610 :RTO002: 2 14.933732 0.000000 304.070529 319.004261 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8391484 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2369710 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9103650 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98648 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8323321 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2575372 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9101307 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0273698 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004078 :DIS : CHARGE DISTANCE ( 0.0273698 for atom 1 spin 1) 0.0138888 :BIG check (qbig,qrms,qtot) 0.912D-02 0.137D-01 0.139D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.803672950127801E-006 2 :PLANE: INTERSTITIAL TOTAL 4.10514 DISTAN 0.816D-01 % :CHARG: CLM CHARGE TOTAL 2.90898 DISTAN 0.139D+00 % :REDuction and DMIX in Broyd: 1.0726 0.2000 :INFO : Dynamic rescale 0.307D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Bounds 0.452D-01 0.200D+00 0.162D+02 0.452D-01 :DIRM : MEMORY 8/8 RESCALE 3.066 RED 0.916 PRED 0.008 NEXT 0.006 :INFO : DMIXM and Projections 0.452D-01 0.617D-02 :DIRP : |BROYD|= 0.101D-01 |PRATT|= 0.259D-02 ANGLE= 6.7 DEGREES :DIRB : |BROYD|= 0.206D-01 |PRATT|= 0.851D-02 ANGLE= 49.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8354788 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2549036 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9096176 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46267734 ------- NiO.scf0 -------- --------- :ITE195:195. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35677E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54761E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578422E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578422E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4711160E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4711160E-03 :DEN : DENSITY INTEGRAL = -1366.50265431 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43481 -2.43481 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52831 -2.43481 -1.09350 v5,v5c,v5x -3.52831 -2.43481 -1.09350 :VZERY:v0,v0c,v0x -0.81836 0.00000 -0.81836 v5,v5c,v5x -0.81836 0.00000 -0.81836 :VZERX:v0,v0c,v0x -0.81836 0.00000 -0.81836 v5,v5c,v5x -0.81836 0.00000 -0.81836 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2993 E(BOTTOM)= -4.359 E(TOP)= -4.239 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.2523 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 127 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)= -0.8160 E(BOTTOM)= -1.618 E(TOP)= -0.014 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2854990 -4.2854990 -4.2854990 -0.9375352 0.2679026 :EIG00006: 0.2679026 0.2679026 0.2868563 0.2868563 0.3450223 :EIG00011: 0.3450223 0.3450223 0.6232221 1.8027268 1.9088450 :EIG00016: 1.9088450 1.9088450 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.241519 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7437 0.0301 0.0000 0.0000 0.0000 2.1153 5.6285 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: 0.0866 -0.2954 6.0230 -4.2626 0.0398 -0.6800 0.0045 -0.6968 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1501 0.1076 0.2007 0.1107 7.7040 0.3363 0.0256 0.1575 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909600 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1304 0.0331 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6735 -0.8413 0.2749 -0.0445 0.0011 -2.0828 0.0003 -3.1918 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0610 0.2592 3.8555 0.1405 0.0320 0.3042 0.0081 0.3188 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.989677 :SUM : SUM OF EIGENVALUES = -23.868181144 :XSUM : SUM OF EIGENVALUES = -29.934460685 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.597409547 Phidc= 584.826123962 Eimp-TrlogGimp= -272.880450139 Tr(Sigma*G)/2-Phidc= -306.228714414 = 70.3105054224 sum_i Sigma_oo(i)*n(i)/2= 283.71538881 *n/2= 286.147671259 :EORB -22.5073973444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487371569 Ry :2S 001: 2S -71.166395132 Ry :2PP001: 2P* -61.950861227 Ry :2P 001: 2P -60.665688267 Ry :3S 001: 3S -7.199347923 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656719334 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859297 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.731546 0.000000 19932.473839 19938.205385 :RTO002: 2 14.933466 0.000000 304.070600 319.004066 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8385532 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2401122 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9096000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98827 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8354788 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2549036 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9096176 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0196971 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000832 :DIS : CHARGE DISTANCE ( 0.0196971 for atom 1 spin 1) 0.0098901 :BIG check (qbig,qrms,qtot) 0.657D-02 0.985D-02 0.989D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.471772760207641E-006 2 :PLANE: INTERSTITIAL TOTAL 4.11299 DISTAN 0.590D-01 % :CHARG: CLM CHARGE TOTAL 2.90890 DISTAN 0.100D+00 % :REDuction and DMIX in Broyd: 1.0804 0.2000 :INFO : Dynamic rescale 0.308D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Bounds 0.628D-01 0.200D+00 0.119D+02 0.628D-01 :DIRM : MEMORY 8/8 RESCALE 3.076 RED 0.720 PRED 0.006 NEXT 0.008 :INFO : DMIXM and Projections 0.628D-01 0.843D-02 :DIRP : |BROYD|= 0.280D-01 |PRATT|= 0.261D-02 ANGLE= 7.0 DEGREES :DIRB : |BROYD|= 0.557D-01 |PRATT|= 0.851D-02 ANGLE= 49.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8441511 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2478378 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080111 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46237624 ------- NiO.scf0 -------- --------- :ITE196:196. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35861E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55020E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581691E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581691E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4674972E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4674972E-03 :DEN : DENSITY INTEGRAL = -1366.45834088 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44656 -2.44656 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54222 -2.44656 -1.09566 v5,v5c,v5x -3.54222 -2.44656 -1.09566 :VZERY:v0,v0c,v0x -0.81959 0.00000 -0.81959 v5,v5c,v5x -0.81959 0.00000 -0.81959 :VZERX:v0,v0c,v0x -0.81959 0.00000 -0.81959 v5,v5c,v5x -0.81959 0.00000 -0.81959 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3015 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2506 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 132 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)= -0.8141 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2877730 -4.2877730 -4.2877730 -0.9357600 0.2664306 :EIG00006: 0.2664306 0.2664306 0.2852616 0.2852616 0.3467837 :EIG00011: 0.3467837 0.3467837 0.6246709 1.8047658 1.9100592 :EIG00016: 1.9100592 1.9100592 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.249106 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2239 7.7510 0.0301 0.0000 0.0000 0.0000 2.1205 5.6305 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: 0.0836 -0.3046 6.0223 -4.2654 0.0395 -0.6846 0.0044 -0.7097 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1533 0.1061 0.2016 0.1112 7.7115 0.3349 0.0256 0.1575 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908001 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1290 0.0330 0.0084 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6730 -0.8398 0.2582 -0.0461 0.0011 -2.1318 0.0003 -3.2235 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.2575 3.8708 0.1410 0.0319 0.3032 0.0081 0.3173 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.993915 :SUM : SUM OF EIGENVALUES = -23.880113631 :XSUM : SUM OF EIGENVALUES = -29.953486901 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.597409547 Phidc= 584.826123962 Eimp-TrlogGimp= -272.880450139 Tr(Sigma*G)/2-Phidc= -306.228714414 = 70.3105054224 sum_i Sigma_oo(i)*n(i)/2= 283.71538881 *n/2= 286.147671259 :EORB -22.5073973444 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490040782 Ry :2S 001: 2S -71.169389061 Ry :2PP001: 2P* -61.953821236 Ry :2P 001: 2P -60.668651484 Ry :3S 001: 3S -7.201753188 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655610413 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859558 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737742 0.000000 19932.495781 19938.233522 :RTO002: 2 14.934359 0.000000 304.071118 319.005477 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8367895 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2477017 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080014 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99249 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8441511 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2478378 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080111 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002861 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001199 :DIS : CHARGE DISTANCE ( 0.0002861 for atom 1 spin 1) 0.0002030 :BIG check (qbig,qrms,qtot) 0.954D-04 0.155D-03 0.203D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.603327852871261E-010 2 :PLANE: INTERSTITIAL TOTAL 4.13461 DISTAN 0.780D-03 % :CHARG: CLM CHARGE TOTAL 2.90870 DISTAN 0.156D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.310D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Bounds 0.126D+00 0.200D+00 0.178D+00 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 3.103 RED 0.015 PRED 0.008 NEXT 0.563 :INFO : DMIXM and Projections 0.126D+00 0.563D+00 :DIRP : |BROYD|= 0.163D-03 |PRATT|= 0.701D-04 ANGLE= 73.2 DEGREES :DIRB : |BROYD|= 0.473D-03 |PRATT|= 0.261D-03 ANGLE= 56.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8442199 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2477788 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080013 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46168715 ------- NiO.scf0 -------- --------- :ITE197:197. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35863E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55022E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581763E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581763E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4676483E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4676483E-03 :DEN : DENSITY INTEGRAL = -1366.45773540 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44665 -2.44665 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54232 -2.44665 -1.09567 v5,v5c,v5x -3.54232 -2.44665 -1.09567 :VZERY:v0,v0c,v0x -0.81960 0.00000 -0.81960 v5,v5c,v5x -0.81960 0.00000 -0.81960 :VZERX:v0,v0c,v0x -0.81960 0.00000 -0.81960 v5,v5c,v5x -0.81960 0.00000 -0.81960 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3015 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2506 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 128 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)= -0.8141 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 184 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2878025 -4.2878025 -4.2878025 -0.9357442 0.2664095 :EIG00006: 0.2664095 0.2664095 0.2852392 0.2852392 0.3468004 :EIG00011: 0.3468004 0.3468004 0.6246815 1.8047799 1.9100660 :EIG00016: 1.9100660 1.9100660 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.257031 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7589 0.0301 0.0000 0.0000 0.0000 2.1161 5.6429 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: 0.0398 -0.6058 6.0149 -4.2707 0.4049 -0.0919 0.0040 -0.7798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1970 0.2922 0.2090 0.3098 7.3540 0.2098 0.0260 0.2928 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906934 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1281 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6705 -0.8409 0.0630 -0.1049 0.0009 -2.3761 0.0009 -1.2722 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3430 4.0651 0.3142 0.0320 0.2868 0.0076 0.2255 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.001102 :SUM : SUM OF EIGENVALUES = -23.878940692 :XSUM : SUM OF EIGENVALUES = -29.936386797 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.746849073 Phidc= 584.806197089 Eimp-TrlogGimp= -272.95872222 Tr(Sigma*G)/2-Phidc= -306.059348015 = 70.3265427095 sum_i Sigma_oo(i)*n(i)/2= 283.852056036 *n/2= 286.20318717 :EORB -22.4949491426 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490070856 Ry :2S 001: 2S -71.169426396 Ry :2PP001: 2P* -61.953857779 Ry :2P 001: 2P -60.668688104 Ry :3S 001: 3S -7.201784216 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655587313 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859561 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737515 0.000000 19932.495971 19938.233486 :RTO002: 2 14.933003 0.000000 304.071097 319.004100 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8372234 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2556264 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9069341 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99978 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8442199 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2477788 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080013 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0099651 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011707 :DIS : CHARGE DISTANCE ( 0.0099651 for atom 1 spin 1) 0.0055679 :BIG check (qbig,qrms,qtot) 0.332D-02 0.502D-02 0.557D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.524671373197544E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13475 DISTAN 0.287D-01 % :CHARG: CLM CHARGE TOTAL 2.90870 DISTAN 0.541D-01 % :REDuction and DMIX in Broyd: 1.0889 0.2000 :INFO : Dynamic rescale 0.312D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Bounds 0.628D-01 0.200D+00 0.582D+01 0.628D-01 :DIRM : MEMORY 8/8 RESCALE 3.119 RED 9.999 PRED 0.563 NEXT 0.017 :INFO : DMIXM and Projections 0.628D-01 0.172D-01 :DIRP : |BROYD|= 0.861D-04 |PRATT|= 0.130D-02 ANGLE= 21.9 DEGREES :DIRB : |BROYD|= 0.250D-03 |PRATT|= 0.455D-02 ANGLE= 40.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8441840 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2478096 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080064 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44783077 ------- NiO.scf0 -------- --------- :ITE198:198. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35862E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55021E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581727E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581727E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4675711E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4675711E-03 :DEN : DENSITY INTEGRAL = -1366.45804200 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44660 -2.44660 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54226 -2.44660 -1.09566 v5,v5c,v5x -3.54226 -2.44660 -1.09566 :VZERY:v0,v0c,v0x -0.81960 0.00000 -0.81960 v5,v5c,v5x -0.81960 0.00000 -0.81960 :VZERX:v0,v0c,v0x -0.81960 0.00000 -0.81960 v5,v5c,v5x -0.81960 0.00000 -0.81960 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3015 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2506 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 128 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)= -0.8141 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2877875 -4.2877875 -4.2877875 -0.9357524 0.2664202 :EIG00006: 0.2664202 0.2664202 0.2852506 0.2852506 0.3467917 :EIG00011: 0.3467917 0.3467917 0.6246760 1.8047725 1.9100624 :EIG00016: 1.9100624 1.9100624 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.256905 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7588 0.0301 0.0000 0.0000 0.0000 2.1160 5.6428 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: 0.0398 -0.6058 6.0149 -4.2706 0.4049 -0.0919 0.0040 -0.7798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1970 0.2923 0.2090 0.3098 7.3539 0.2098 0.0260 0.2928 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906982 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1281 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6706 -0.8409 0.0630 -0.1049 0.0009 -2.3761 0.0009 -1.2721 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3430 4.0651 0.3142 0.0321 0.2868 0.0076 0.2255 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.001070 :SUM : SUM OF EIGENVALUES = -23.878831195 :XSUM : SUM OF EIGENVALUES = -29.936201803 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.746849073 Phidc= 584.806197089 Eimp-TrlogGimp= -272.95872222 Tr(Sigma*G)/2-Phidc= -306.059348015 = 70.3265427095 sum_i Sigma_oo(i)*n(i)/2= 283.852056036 *n/2= 286.20318717 :EORB -22.4949491426 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490055643 Ry :2S 001: 2S -71.169407497 Ry :2PP001: 2P* -61.953839285 Ry :2P 001: 2P -60.668669571 Ry :3S 001: 3S -7.201768400 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655598789 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859559 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737463 0.000000 19932.495876 19938.233339 :RTO002: 2 14.933389 0.000000 304.071107 319.004496 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8372295 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2555011 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9069816 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99971 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8441840 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2478096 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080064 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0097588 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011203 :DIS : CHARGE DISTANCE ( 0.0097588 for atom 1 spin 1) 0.0054396 :BIG check (qbig,qrms,qtot) 0.325D-02 0.491D-02 0.544D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.428647213278453E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13468 DISTAN 0.283D-01 % :CHARG: CLM CHARGE TOTAL 2.90870 DISTAN 0.530D-01 % :REDuction and DMIX in Broyd: 1.0892 0.2000 :INFO : Dynamic rescale 0.314D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Bounds 0.640D-01 0.200D+00 0.662D+01 0.640D-01 :DIRM : MEMORY 8/8 RESCALE 3.136 RED 0.981 PRED 0.017 NEXT 0.015 :INFO : DMIXM and Projections 0.640D-01 0.151D-01 :DIRP : |BROYD|= 0.746D-04 |PRATT|= 0.131D-02 ANGLE= 41.9 DEGREES :DIRB : |BROYD|= 0.122D-03 |PRATT|= 0.455D-02 ANGLE= 93.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8441830 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2478146 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080025 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44783985 ------- NiO.scf0 -------- --------- :ITE199:199. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35862E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55021E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581760E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581760E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4677175E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4677175E-03 :DEN : DENSITY INTEGRAL = -1366.45794567 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44660 -2.44660 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54225 -2.44660 -1.09566 v5,v5c,v5x -3.54225 -2.44660 -1.09566 :VZERY:v0,v0c,v0x -0.81960 0.00000 -0.81960 v5,v5c,v5x -0.81960 0.00000 -0.81960 :VZERX:v0,v0c,v0x -0.81960 0.00000 -0.81960 v5,v5c,v5x -0.81960 0.00000 -0.81960 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3015 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.2506 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 130 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)= -0.8141 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2877899 -4.2877899 -4.2877899 -0.9357552 0.2664181 :EIG00006: 0.2664181 0.2664181 0.2852485 0.2852485 0.3467887 :EIG00011: 0.3467887 0.3467887 0.6246738 1.8047705 1.9100604 :EIG00016: 1.9100604 1.9100604 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.257002 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7589 0.0301 0.0000 0.0000 0.0000 2.1160 5.6429 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: 0.0398 -0.6058 6.0149 -4.2706 0.4049 -0.0919 0.0040 -0.7798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1970 0.2923 0.2090 0.3098 7.3540 0.2098 0.0260 0.2928 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1281 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6705 -0.8410 0.0630 -0.1049 0.0009 -2.3761 0.0009 -1.2722 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3430 4.0651 0.3142 0.0321 0.2868 0.0076 0.2255 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.001079 :SUM : SUM OF EIGENVALUES = -23.878879935 :XSUM : SUM OF EIGENVALUES = -29.936289658 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.746849073 Phidc= 584.806197089 Eimp-TrlogGimp= -272.95872222 Tr(Sigma*G)/2-Phidc= -306.059348015 = 70.3265427095 sum_i Sigma_oo(i)*n(i)/2= 283.852056036 *n/2= 286.20318717 :EORB -22.4949491426 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490058053 Ry :2S 001: 2S -71.169411149 Ry :2PP001: 2P* -61.953842818 Ry :2P 001: 2P -60.668673116 Ry :3S 001: 3S -7.201770937 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655600309 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859560 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737447 0.000000 19932.495887 19938.233334 :RTO002: 2 14.933132 0.000000 304.071099 319.004231 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8372275 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2555972 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9069632 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99979 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8441830 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2478146 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080025 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0098960 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011384 :DIS : CHARGE DISTANCE ( 0.0098960 for atom 1 spin 1) 0.0055172 :BIG check (qbig,qrms,qtot) 0.330D-02 0.498D-02 0.552D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.476602545669169E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13465 DISTAN 0.285D-01 % :CHARG: CLM CHARGE TOTAL 2.90870 DISTAN 0.537D-01 % :REDuction and DMIX in Broyd: 1.0890 0.2000 :INFO : Dynamic rescale 0.315D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Bounds 0.632D-01 0.200D+00 0.124D+02 0.632D-01 :DIRM : MEMORY 8/8 RESCALE 3.154 RED 1.012 PRED 0.015 NEXT 0.008 :INFO : DMIXM and Projections 0.632D-01 0.808D-02 :DIRP : |BROYD|= 0.108D-02 |PRATT|= 0.131D-02 ANGLE= 13.0 DEGREES :DIRB : |BROYD|= 0.190D-02 |PRATT|= 0.456D-02 ANGLE= 53.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8439293 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2480527 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44783374 ------- NiO.scf0 -------- --------- :ITE200:200. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35856E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55011E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581815E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581815E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4684795E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4684795E-03 :DEN : DENSITY INTEGRAL = -1366.45903519 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44625 -2.44625 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54181 -2.44625 -1.09557 v5,v5c,v5x -3.54181 -2.44625 -1.09557 :VZERY:v0,v0c,v0x -0.81956 0.00000 -0.81956 v5,v5c,v5x -0.81956 0.00000 -0.81956 :VZERX:v0,v0c,v0x -0.81956 0.00000 -0.81956 v5,v5c,v5x -0.81956 0.00000 -0.81956 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3015 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2507 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 134 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)= -0.8142 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2877213 -4.2877213 -4.2877213 -0.9358264 0.2664622 :EIG00006: 0.2664622 0.2664622 0.2852970 0.2852970 0.3467156 :EIG00011: 0.3467156 0.3467156 0.6246205 1.8047028 1.9100180 :EIG00016: 1.9100180 1.9100180 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.256749 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7587 0.0301 0.0000 0.0000 0.0000 2.1159 5.6428 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: 0.0399 -0.6057 6.0149 -4.2706 0.4048 -0.0920 0.0040 -0.7799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1970 0.2923 0.2089 0.3099 7.3539 0.2098 0.0260 0.2928 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907061 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1282 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6705 -0.8410 0.0630 -0.1049 0.0009 -2.3767 0.0009 -1.2722 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3430 4.0651 0.3143 0.0321 0.2868 0.0076 0.2255 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.000963 :SUM : SUM OF EIGENVALUES = -23.878647633 :XSUM : SUM OF EIGENVALUES = -29.935943326 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.746849073 Phidc= 584.806197089 Eimp-TrlogGimp= -272.95872222 Tr(Sigma*G)/2-Phidc= -306.059348015 = 70.3265427095 sum_i Sigma_oo(i)*n(i)/2= 283.852056036 *n/2= 286.20318717 :EORB -22.4949491426 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489981676 Ry :2S 001: 2S -71.169326124 Ry :2PP001: 2P* -61.953758807 Ry :2P 001: 2P -60.668589012 Ry :3S 001: 3S -7.201698582 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655661611 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859552 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737078 0.000000 19932.495298 19938.232376 :RTO002: 2 14.933197 0.000000 304.071074 319.004270 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8372616 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2553447 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9070611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99967 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8439293 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2480527 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080180 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0093032 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010566 :DIS : CHARGE DISTANCE ( 0.0093032 for atom 1 spin 1) 0.0051799 :BIG check (qbig,qrms,qtot) 0.310D-02 0.468D-02 0.518D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.996163711650403E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13393 DISTAN 0.265D-01 % :CHARG: CLM CHARGE TOTAL 2.90871 DISTAN 0.507D-01 % :REDuction and DMIX in Broyd: 1.0897 0.2000 :INFO : Dynamic rescale 0.318D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Bounds 0.670D-01 0.200D+00 0.126D+02 0.670D-01 :DIRM : MEMORY 8/8 RESCALE 3.177 RED 0.943 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.670D-01 0.795D-02 :DIRP : |BROYD|= 0.482D-03 |PRATT|= 0.130D-02 ANGLE= 176.7 DEGREES :DIRB : |BROYD|= 0.100D-02 |PRATT|= 0.456D-02 ANGLE= 134.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8440846 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2479265 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079889 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44784161 ------- NiO.scf0 -------- --------- :ITE201:201. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35860E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55016E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581902E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581902E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685281E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685281E-03 :DEN : DENSITY INTEGRAL = -1366.45815309 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44645 -2.44645 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54205 -2.44645 -1.09560 v5,v5c,v5x -3.54205 -2.44645 -1.09560 :VZERY:v0,v0c,v0x -0.81958 0.00000 -0.81958 v5,v5c,v5x -0.81958 0.00000 -0.81958 :VZERX:v0,v0c,v0x -0.81958 0.00000 -0.81958 v5,v5c,v5x -0.81958 0.00000 -0.81958 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3015 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2506 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 129 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)= -0.8142 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2877658 -4.2877658 -4.2877658 -0.9357944 0.2664327 :EIG00006: 0.2664327 0.2664327 0.2852652 0.2852652 0.3467476 :EIG00011: 0.3467476 0.3467476 0.6246459 1.8047381 1.9100385 :EIG00016: 1.9100385 1.9100385 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.256593 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7585 0.0301 0.0000 0.0000 0.0000 2.1159 5.6426 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: 0.0398 -0.6057 6.0149 -4.2706 0.4048 -0.0919 0.0040 -0.7799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1970 0.2923 0.2089 0.3098 7.3537 0.2098 0.0260 0.2928 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907045 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1281 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6706 -0.8410 0.0630 -0.1049 0.0009 -2.3767 0.0009 -1.2722 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3430 4.0651 0.3142 0.0321 0.2868 0.0076 0.2255 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.001043 :SUM : SUM OF EIGENVALUES = -23.878911428 :XSUM : SUM OF EIGENVALUES = -29.936366647 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.746849073 Phidc= 584.806197089 Eimp-TrlogGimp= -272.95872222 Tr(Sigma*G)/2-Phidc= -306.059348015 = 70.3265427095 sum_i Sigma_oo(i)*n(i)/2= 283.852056036 *n/2= 286.20318717 :EORB -22.4949491426 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490032940 Ry :2S 001: 2S -71.169384476 Ry :2PP001: 2P* -61.953816414 Ry :2P 001: 2P -60.668646690 Ry :3S 001: 3S -7.201745592 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655636269 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859557 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737196 0.000000 19932.495704 19938.232900 :RTO002: 2 14.933435 0.000000 304.071073 319.004508 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8372301 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2551882 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9070450 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99946 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8440846 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2479265 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079889 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0092669 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010507 :DIS : CHARGE DISTANCE ( 0.0092669 for atom 1 spin 1) 0.0051588 :BIG check (qbig,qrms,qtot) 0.309D-02 0.466D-02 0.516D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.985435015835048E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13430 DISTAN 0.264D-01 % :CHARG: CLM CHARGE TOTAL 2.90870 DISTAN 0.505D-01 % :REDuction and DMIX in Broyd: 1.0897 0.2000 :INFO : Dynamic rescale 0.320D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Bounds 0.673D-01 0.200D+00 0.162D+02 0.673D-01 :DIRM : MEMORY 8/8 RESCALE 3.199 RED 0.997 PRED 0.008 NEXT 0.006 :INFO : DMIXM and Projections 0.673D-01 0.617D-02 :DIRP : |BROYD|= 0.755D-03 |PRATT|= 0.131D-02 ANGLE= 177.0 DEGREES :DIRB : |BROYD|= 0.157D-02 |PRATT|= 0.456D-02 ANGLE= 134.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8443247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2477284 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079470 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44783180 ------- NiO.scf0 -------- --------- :ITE202:202. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35865E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55023E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582026E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582026E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685712E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685712E-03 :DEN : DENSITY INTEGRAL = -1366.45677160 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44678 -2.44678 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54243 -2.44678 -1.09565 v5,v5c,v5x -3.54243 -2.44678 -1.09565 :VZERY:v0,v0c,v0x -0.81962 0.00000 -0.81962 v5,v5c,v5x -0.81962 0.00000 -0.81962 :VZERX:v0,v0c,v0x -0.81962 0.00000 -0.81962 v5,v5c,v5x -0.81962 0.00000 -0.81962 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3016 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2506 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 130 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)= -0.8141 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 184 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2878364 -4.2878364 -4.2878364 -0.9357435 0.2663856 :EIG00006: 0.2663856 0.2663856 0.2852147 0.2852147 0.3467990 :EIG00011: 0.3467990 0.3467990 0.6246857 1.8047932 1.9100704 :EIG00016: 1.9100704 1.9100704 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.256925 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7588 0.0301 0.0000 0.0000 0.0000 2.1161 5.6427 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: 0.0398 -0.6058 6.0149 -4.2707 0.4049 -0.0919 0.0040 -0.7798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1970 0.2922 0.2090 0.3098 7.3540 0.2098 0.0260 0.2928 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906972 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1281 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6705 -0.8409 0.0630 -0.1049 0.0009 -2.3763 0.0009 -1.2721 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3430 4.0651 0.3142 0.0320 0.2868 0.0076 0.2255 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.001180 :SUM : SUM OF EIGENVALUES = -23.879318578 :XSUM : SUM OF EIGENVALUES = -29.937028451 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.746849073 Phidc= 584.806197089 Eimp-TrlogGimp= -272.95872222 Tr(Sigma*G)/2-Phidc= -306.059348015 = 70.3265427095 sum_i Sigma_oo(i)*n(i)/2= 283.852056036 *n/2= 286.20318717 :EORB -22.4949491426 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490112418 Ry :2S 001: 2S -71.169475967 Ry :2PP001: 2P* -61.953906619 Ry :2P 001: 2P -60.668737018 Ry :3S 001: 3S -7.201820060 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655594131 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859564 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737409 0.000000 19932.496317 19938.233726 :RTO002: 2 14.933233 0.000000 304.071070 319.004304 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8371837 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2555204 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9069724 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99968 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8443247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2477284 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079470 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0099940 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010940 :DIS : CHARGE DISTANCE ( 0.0099940 for atom 1 spin 1) 0.0055440 :BIG check (qbig,qrms,qtot) 0.333D-02 0.503D-02 0.554D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.434053880101866E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13488 DISTAN 0.283D-01 % :CHARG: CLM CHARGE TOTAL 2.90870 DISTAN 0.541D-01 % :REDuction and DMIX in Broyd: 1.0890 0.2000 :INFO : Dynamic rescale 0.322D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Bounds 0.628D-01 0.200D+00 0.191D+02 0.628D-01 :DIRM : MEMORY 8/8 RESCALE 3.221 RED 1.071 PRED 0.006 NEXT 0.005 :INFO : DMIXM and Projections 0.628D-01 0.524D-02 :DIRP : |BROYD|= 0.248D-03 |PRATT|= 0.132D-02 ANGLE= 8.1 DEGREES :DIRB : |BROYD|= 0.434D-03 |PRATT|= 0.456D-02 ANGLE= 56.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8442526 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2477751 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079723 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44780578 ------- NiO.scf0 -------- --------- :ITE203:203. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35863E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55021E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582006E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582006E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4686382E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4686382E-03 :DEN : DENSITY INTEGRAL = -1366.45705765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44668 -2.44668 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54232 -2.44668 -1.09564 v5,v5c,v5x -3.54232 -2.44668 -1.09564 :VZERY:v0,v0c,v0x -0.81961 0.00000 -0.81961 v5,v5c,v5x -0.81961 0.00000 -0.81961 :VZERX:v0,v0c,v0x -0.81961 0.00000 -0.81961 v5,v5c,v5x -0.81961 0.00000 -0.81961 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3016 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2506 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 131 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)= -0.8141 E(BOTTOM)= -1.615 E(TOP)= -0.013 1 2 184 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2878263 -4.2878263 -4.2878263 -0.9357503 0.2663906 :EIG00006: 0.2663906 0.2663906 0.2852207 0.2852207 0.3467942 :EIG00011: 0.3467942 0.3467942 0.6246765 1.8047764 1.9100601 :EIG00016: 1.9100601 1.9100601 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.257065 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7590 0.0301 0.0000 0.0000 0.0000 2.1161 5.6429 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: 0.0398 -0.6058 6.0149 -4.2707 0.4049 -0.0919 0.0040 -0.7798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1970 0.2922 0.2090 0.3098 7.3541 0.2098 0.0260 0.2928 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1281 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6706 -0.8409 0.0630 -0.1049 0.0009 -2.3763 0.0009 -1.2721 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3430 4.0651 0.3142 0.0320 0.2868 0.0076 0.2255 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.001164 :SUM : SUM OF EIGENVALUES = -23.879263044 :XSUM : SUM OF EIGENVALUES = -29.936947247 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.746849073 Phidc= 584.806197089 Eimp-TrlogGimp= -272.95872222 Tr(Sigma*G)/2-Phidc= -306.059348015 = 70.3265427095 sum_i Sigma_oo(i)*n(i)/2= 283.852056036 *n/2= 286.20318717 :EORB -22.4949491426 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490093371 Ry :2S 001: 2S -71.169458335 Ry :2PP001: 2P* -61.953888733 Ry :2P 001: 2P -60.668719159 Ry :3S 001: 3S -7.201809169 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655579426 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859563 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737466 0.000000 19932.496089 19938.233554 :RTO002: 2 14.933373 0.000000 304.071048 319.004421 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8372077 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2556603 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9069803 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99985 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8442526 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2477751 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079723 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0101272 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011274 :DIS : CHARGE DISTANCE ( 0.0101272 for atom 1 spin 1) 0.0056273 :BIG check (qbig,qrms,qtot) 0.338D-02 0.509D-02 0.563D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.508058685952338E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13471 DISTAN 0.286D-01 % :CHARG: CLM CHARGE TOTAL 2.90870 DISTAN 0.548D-01 % :REDuction and DMIX in Broyd: 1.0888 0.2000 :INFO : Dynamic rescale 0.324D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Bounds 0.621D-01 0.200D+00 0.192D+02 0.621D-01 :DIRM : MEMORY 8/8 RESCALE 3.241 RED 1.012 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.621D-01 0.521D-02 :DIRP : |BROYD|= 0.547D-03 |PRATT|= 0.133D-02 ANGLE= 2.7 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.457D-02 ANGLE= 47.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8440830 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2479035 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44780454 ------- NiO.scf0 -------- --------- :ITE204:204. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35859E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55016E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581927E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581927E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4686491E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4686491E-03 :DEN : DENSITY INTEGRAL = -1366.45794807 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44645 -2.44645 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54205 -2.44645 -1.09560 v5,v5c,v5x -3.54205 -2.44645 -1.09560 :VZERY:v0,v0c,v0x -0.81958 0.00000 -0.81958 v5,v5c,v5x -0.81958 0.00000 -0.81958 :VZERX:v0,v0c,v0x -0.81958 0.00000 -0.81958 v5,v5c,v5x -0.81958 0.00000 -0.81958 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3015 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.2506 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 132 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)= -0.8142 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 177 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2877851 -4.2877851 -4.2877851 -0.9357789 0.2664168 :EIG00006: 0.2664168 0.2664168 0.2852492 0.2852492 0.3467671 :EIG00011: 0.3467671 0.3467671 0.6246509 1.8047375 1.9100373 :EIG00016: 1.9100373 1.9100373 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.256957 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7589 0.0301 0.0000 0.0000 0.0000 2.1160 5.6428 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: 0.0398 -0.6059 6.0149 -4.2706 0.4049 -0.0919 0.0040 -0.7799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1970 0.2923 0.2090 0.3098 7.3540 0.2098 0.0260 0.2928 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906988 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1281 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6706 -0.8410 0.0630 -0.1049 0.0009 -2.3762 0.0009 -1.2722 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3430 4.0651 0.3142 0.0321 0.2868 0.0076 0.2255 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.001085 :SUM : SUM OF EIGENVALUES = -23.879022184 :XSUM : SUM OF EIGENVALUES = -29.936560955 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.746849073 Phidc= 584.806197089 Eimp-TrlogGimp= -272.95872222 Tr(Sigma*G)/2-Phidc= -306.059348015 = 70.3265427095 sum_i Sigma_oo(i)*n(i)/2= 283.852056036 *n/2= 286.20318717 :EORB -22.4949491426 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490040478 Ry :2S 001: 2S -71.169400839 Ry :2PP001: 2P* -61.953831640 Ry :2P 001: 2P -60.668662030 Ry :3S 001: 3S -7.201765432 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655586673 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859558 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737416 0.000000 19932.495613 19938.233029 :RTO002: 2 14.933268 0.000000 304.071032 319.004300 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8372492 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2555531 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9069881 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99979 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8440830 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2479035 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0098039 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011689 :DIS : CHARGE DISTANCE ( 0.0098039 for atom 1 spin 1) 0.0054864 :BIG check (qbig,qrms,qtot) 0.327D-02 0.494D-02 0.549D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.267764961041364E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13430 DISTAN 0.277D-01 % :CHARG: CLM CHARGE TOTAL 2.90870 DISTAN 0.532D-01 % :REDuction and DMIX in Broyd: 1.0891 0.2000 :INFO : Dynamic rescale 0.326D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Bounds 0.639D-01 0.200D+00 0.241D+02 0.639D-01 :DIRM : MEMORY 8/8 RESCALE 3.263 RED 0.971 PRED 0.005 NEXT 0.004 :INFO : DMIXM and Projections 0.639D-01 0.415D-02 :DIRP : |BROYD|= 0.569D-04 |PRATT|= 0.133D-02 ANGLE= 157.3 DEGREES :DIRB : |BROYD|= 0.146D-03 |PRATT|= 0.457D-02 ANGLE= 129.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8441054 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2478895 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080051 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44781764 ------- NiO.scf0 -------- --------- :ITE205:205. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35860E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55016E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581955E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581955E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4687252E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4687252E-03 :DEN : DENSITY INTEGRAL = -1366.45783467 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44648 -2.44648 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54208 -2.44648 -1.09560 v5,v5c,v5x -3.54208 -2.44648 -1.09560 :VZERY:v0,v0c,v0x -0.81959 0.00000 -0.81959 v5,v5c,v5x -0.81959 0.00000 -0.81959 :VZERX:v0,v0c,v0x -0.81959 0.00000 -0.81959 v5,v5c,v5x -0.81959 0.00000 -0.81959 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3015 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2506 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 128 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)= -0.8142 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 184 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2877896 -4.2877896 -4.2877896 -0.9357769 0.2664139 :EIG00006: 0.2664139 0.2664139 0.2852462 0.2852462 0.3467686 :EIG00011: 0.3467686 0.3467686 0.6246532 1.8047417 1.9100397 :EIG00016: 1.9100397 1.9100397 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.256683 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7586 0.0301 0.0000 0.0000 0.0000 2.1160 5.6426 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: 0.0398 -0.6059 6.0149 -4.2706 0.4049 -0.0919 0.0040 -0.7799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1970 0.2922 0.2090 0.3098 7.3537 0.2098 0.0260 0.2928 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.906980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1281 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6705 -0.8410 0.0630 -0.1049 0.0009 -2.3762 0.0009 -1.2722 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3430 4.0651 0.3142 0.0321 0.2868 0.0076 0.2255 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.001090 :SUM : SUM OF EIGENVALUES = -23.879062110 :XSUM : SUM OF EIGENVALUES = -29.936622234 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.746849073 Phidc= 584.806197089 Eimp-TrlogGimp= -272.95872222 Tr(Sigma*G)/2-Phidc= -306.059348015 = 70.3265427095 sum_i Sigma_oo(i)*n(i)/2= 283.852056036 *n/2= 286.20318717 :EORB -22.4949491426 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.490046290 Ry :2S 001: 2S -71.169407338 Ry :2PP001: 2P* -61.953838077 Ry :2P 001: 2P -60.668668472 Ry :3S 001: 3S -7.201770276 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655588461 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859558 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.737399 0.000000 19932.495667 19938.233066 :RTO002: 2 14.933222 0.000000 304.071034 319.004255 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8372418 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2552790 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9069798 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99950 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8441054 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2478895 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080051 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0094174 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011692 :DIS : CHARGE DISTANCE ( 0.0094174 for atom 1 spin 1) 0.0052933 :BIG check (qbig,qrms,qtot) 0.314D-02 0.474D-02 0.529D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.032387929410445E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13435 DISTAN 0.266D-01 % :CHARG: CLM CHARGE TOTAL 2.90870 DISTAN 0.514D-01 % :REDuction and DMIX in Broyd: 1.0895 0.2000 :INFO : Dynamic rescale 0.326D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Bounds 0.662D-01 0.200D+00 0.706D+00 0.662D-01 :DIRM : MEMORY 8/8 RESCALE 3.257 RED 0.966 PRED 0.004 NEXT 0.142 :INFO : DMIXM and Projections 0.662D-01 0.142D+00 :DIRP : |BROYD|= 0.513D-01 |PRATT|= 0.132D-02 ANGLE= 2.9 DEGREES :DIRB : |BROYD|= 0.104D+00 |PRATT|= 0.457D-02 ANGLE= 45.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8279750 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2608352 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9111899 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44782069 ------- NiO.scf0 -------- --------- :ITE206:206. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35523E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54557E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1573315E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1573315E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4640024E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4640024E-03 :DEN : DENSITY INTEGRAL = -1366.54865899 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42477 -2.42477 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51680 -2.42477 -1.09202 v5,v5c,v5x -3.51680 -2.42477 -1.09202 :VZERY:v0,v0c,v0x -0.81729 0.00000 -0.81729 v5,v5c,v5x -0.81729 0.00000 -0.81729 :VZERX:v0,v0c,v0x -0.81729 0.00000 -0.81729 v5,v5c,v5x -0.81729 0.00000 -0.81729 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2971 E(BOTTOM)= -4.357 E(TOP)= -4.237 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2539 E(BOTTOM)= -0.046 E(TOP)= 0.554 0 1 127 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)= -0.8175 E(BOTTOM)= -1.619 E(TOP)= -0.016 1 2 176 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2832801 -4.2832801 -4.2832801 -0.9389688 0.2693864 :EIG00006: 0.2693864 0.2693864 0.2884419 0.2884419 0.3435938 :EIG00011: 0.3435938 0.3435938 0.6220705 1.8010752 1.9079163 :EIG00016: 1.9079163 1.9079163 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.241819 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2365 6.2235 7.7444 0.0301 0.0000 0.0000 0.0000 2.1055 5.6389 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: 0.0406 -0.5971 6.0150 -4.2661 0.4627 -0.0823 0.0041 -0.7720 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1959 0.2969 0.2085 0.3130 7.2817 0.2108 0.0260 0.2956 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909923 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1306 0.0333 0.0085 0.0000 0.0000 0.0000 0.0136 0.0196 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: 1.6709 -0.8441 0.0695 -0.0969 0.0010 -2.2667 0.0010 -1.1844 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0635 0.3459 4.0611 0.3175 0.0323 0.2871 0.0075 0.2269 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.992430 :SUM : SUM OF EIGENVALUES = -23.852719442 :XSUM : SUM OF EIGENVALUES = -29.893958046 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.746849073 Phidc= 584.806197089 Eimp-TrlogGimp= -272.95872222 Tr(Sigma*G)/2-Phidc= -306.059348015 = 70.3265427095 sum_i Sigma_oo(i)*n(i)/2= 283.852056036 *n/2= 286.20318717 :EORB -22.4949491426 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.484796390 Ry :2S 001: 2S -71.163454192 Ry :2PP001: 2P* -61.947957911 Ry :2P 001: 2P -60.662781332 Ry :3S 001: 3S -7.197004468 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657800387 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859056 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.726135 0.000000 19932.453400 19938.179535 :RTO002: 2 14.931920 0.000000 304.070762 319.002682 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8406229 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2404092 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099232 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99096 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8279750 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2608352 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9111899 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0286792 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010946 :DIS : CHARGE DISTANCE ( 0.0286792 for atom 1 spin 1) 0.0148869 :BIG check (qbig,qrms,qtot) 0.956D-02 0.144D-01 0.149D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.769667699247881E-006 2 :PLANE: INTERSTITIAL TOTAL 4.09560 DISTAN 0.813D-01 % :CHARG: CLM CHARGE TOTAL 2.90909 DISTAN 0.145D+00 % :REDuction and DMIX in Broyd: 1.0707 0.2000 :INFO : Dynamic rescale 0.325D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Bounds 0.331D-01 0.200D+00 0.110D+01 0.331D-01 :DIRM : MEMORY 8/8 RESCALE 3.248 RED 2.833 PRED 0.142 NEXT 0.091 :INFO : DMIXM and Projections 0.331D-01 0.910D-01 :DIRP : |BROYD|= 0.380D-01 |PRATT|= 0.200D-02 ANGLE= 7.7 DEGREES :DIRB : |BROYD|= 0.769D-01 |PRATT|= 0.647D-02 ANGLE= 50.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8399550 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2512571 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9087879 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44947960 ------- NiO.scf0 -------- --------- :ITE207:207. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35773E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54897E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579686E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579686E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4672181E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4672181E-03 :DEN : DENSITY INTEGRAL = -1366.48134905 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44090 -2.44090 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53558 -2.44090 -1.09468 v5,v5c,v5x -3.53558 -2.44090 -1.09468 :VZERY:v0,v0c,v0x -0.81900 0.00000 -0.81900 v5,v5c,v5x -0.81900 0.00000 -0.81900 :VZERX:v0,v0c,v0x -0.81900 0.00000 -0.81900 v5,v5c,v5x -0.81900 0.00000 -0.81900 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3004 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.2515 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 129 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)= -0.8151 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2866064 -4.2866064 -4.2866064 -0.9366233 0.2671991 :EIG00006: 0.2671991 0.2671991 0.2860872 0.2860872 0.3459208 :EIG00011: 0.3459208 0.3459208 0.6239797 1.8037991 1.9094925 :EIG00016: 1.9094925 1.9094925 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.249954 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7520 0.0301 0.0000 0.0000 0.0000 2.1115 5.6405 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: 0.0836 -0.3052 6.0213 -4.2649 0.0625 -0.4434 0.0045 -0.6974 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1532 0.1824 0.2025 0.2035 7.6895 0.2624 0.0256 0.2354 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908289 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1293 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6731 -0.8406 0.2602 -0.0466 0.0009 -2.4039 0.0005 -2.4283 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2971 3.8691 0.2514 0.0321 0.3148 0.0080 0.2659 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.996054 :SUM : SUM OF EIGENVALUES = -23.872701270 :XSUM : SUM OF EIGENVALUES = -29.927991775 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.685329216 Phidc= 584.919194273 Eimp-TrlogGimp= -273.102414383 Tr(Sigma*G)/2-Phidc= -306.233865058 = 70.32012727 sum_i Sigma_oo(i)*n(i)/2= 283.796086973 *n/2= 286.23237428 :EORB -22.5077759098 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488685401 Ry :2S 001: 2S -71.167857816 Ry :2PP001: 2P* -61.952308399 Ry :2P 001: 2P -60.667136892 Ry :3S 001: 3S -7.200520559 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656232204 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859428 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734438 0.000000 19932.484902 19938.219340 :RTO002: 2 14.933117 0.000000 304.071013 319.004130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8380065 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2485486 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082893 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99484 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8399550 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2512571 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9087879 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0041529 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004241 :DIS : CHARGE DISTANCE ( 0.0041529 for atom 1 spin 1) 0.0022885 :BIG check (qbig,qrms,qtot) 0.138D-02 0.209D-02 0.229D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.387252607654653E-008 2 :PLANE: INTERSTITIAL TOTAL 4.12437 DISTAN 0.113D-01 % :CHARG: CLM CHARGE TOTAL 2.90880 DISTAN 0.243D-01 % :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.327D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Bounds 0.662D-01 0.200D+00 0.186D+00 0.662D-01 :DIRM : MEMORY 8/8 RESCALE 3.273 RED 0.165 PRED 0.091 NEXT 0.537 :INFO : DMIXM and Projections 0.662D-01 0.537D+00 :DIRP : |BROYD|= 0.675D-03 |PRATT|= 0.561D-03 ANGLE= 150.3 DEGREES :DIRB : |BROYD|= 0.171D-02 |PRATT|= 0.214D-02 ANGLE= 97.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8397758 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2514541 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9087700 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46158256 ------- NiO.scf0 -------- --------- :ITE208:208. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35770E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54891E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579627E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579627E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4672123E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4672123E-03 :DEN : DENSITY INTEGRAL = -1366.48243927 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44066 -2.44066 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53529 -2.44066 -1.09463 v5,v5c,v5x -3.53529 -2.44066 -1.09463 :VZERY:v0,v0c,v0x -0.81897 0.00000 -0.81897 v5,v5c,v5x -0.81897 0.00000 -0.81897 :VZERX:v0,v0c,v0x -0.81897 0.00000 -0.81897 v5,v5c,v5x -0.81897 0.00000 -0.81897 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3003 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.2516 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 129 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)= -0.8151 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2865311 -4.2865311 -4.2865311 -0.9366930 0.2672531 :EIG00006: 0.2672531 0.2672531 0.2861429 0.2861429 0.3458441 :EIG00011: 0.3458441 0.3458441 0.6239372 1.8037559 1.9094666 :EIG00016: 1.9094666 1.9094666 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.249305 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7514 0.0301 0.0000 0.0000 0.0000 2.1113 5.6402 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: 0.0836 -0.3053 6.0213 -4.2649 0.0625 -0.4432 0.0045 -0.6974 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1532 0.1825 0.2024 0.2035 7.6889 0.2624 0.0256 0.2354 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908403 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1294 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6731 -0.8407 0.2602 -0.0467 0.0009 -2.4041 0.0005 -2.4281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2971 3.8692 0.2514 0.0321 0.3149 0.0080 0.2659 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.995914 :SUM : SUM OF EIGENVALUES = -23.872364144 :XSUM : SUM OF EIGENVALUES = -29.927445362 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.685329216 Phidc= 584.919194273 Eimp-TrlogGimp= -273.102414383 Tr(Sigma*G)/2-Phidc= -306.233865058 = 70.32012727 sum_i Sigma_oo(i)*n(i)/2= 283.796086973 *n/2= 286.23237428 :EORB -22.5077759098 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488617455 Ry :2S 001: 2S -71.167774025 Ry :2PP001: 2P* -61.952226589 Ry :2P 001: 2P -60.667054888 Ry :3S 001: 3S -7.200441834 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656345228 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859421 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733889 0.000000 19932.484574 19938.218463 :RTO002: 2 14.933053 0.000000 304.071054 319.004108 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8380037 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2478992 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9084027 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99431 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8397758 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2514541 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9087700 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052343 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002772 :DIS : CHARGE DISTANCE ( 0.0052343 for atom 1 spin 1) 0.0027557 :BIG check (qbig,qrms,qtot) 0.174D-02 0.262D-02 0.276D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.586439410445026E-008 2 :PLANE: INTERSTITIAL TOTAL 4.12390 DISTAN 0.142D-01 % :CHARG: CLM CHARGE TOTAL 2.90881 DISTAN 0.288D-01 % :REDuction and DMIX in Broyd: 1.0945 0.2000 :INFO : Dynamic rescale 0.329D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Bounds 0.555D-01 0.200D+00 0.517D+00 0.555D-01 :DIRM : MEMORY 8/8 RESCALE 3.287 RED 1.192 PRED 0.537 NEXT 0.193 :INFO : DMIXM and Projections 0.555D-01 0.193D+00 :DIRP : |BROYD|= 0.144D-02 |PRATT|= 0.597D-03 ANGLE= 85.3 DEGREES :DIRB : |BROYD|= 0.890D-02 |PRATT|= 0.214D-02 ANGLE= 77.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8401016 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2519189 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079795 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46160914 ------- NiO.scf0 -------- --------- :ITE209:209. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35780E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54878E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580418E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580418E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4687830E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4687830E-03 :DEN : DENSITY INTEGRAL = -1366.48217907 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44110 -2.44110 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53562 -2.44110 -1.09451 v5,v5c,v5x -3.53562 -2.44110 -1.09451 :VZERY:v0,v0c,v0x -0.81901 0.00000 -0.81901 v5,v5c,v5x -0.81901 0.00000 -0.81901 :VZERX:v0,v0c,v0x -0.81901 0.00000 -0.81901 v5,v5c,v5x -0.81901 0.00000 -0.81901 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3000 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2518 E(BOTTOM)= -0.047 E(TOP)= 0.551 0 1 130 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)= -0.8157 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2862776 -4.2862776 -4.2862776 -0.9370779 0.2674794 :EIG00006: 0.2674794 0.2674794 0.2863578 0.2863578 0.3453660 :EIG00011: 0.3453660 0.3453660 0.6238112 1.8037975 1.9094816 :EIG00016: 1.9094816 1.9094816 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.248304 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7508 0.0301 0.0000 0.0000 0.0000 2.1107 5.6401 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: 0.0835 -0.3055 6.0213 -4.2646 0.0626 -0.4426 0.0045 -0.6978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1531 0.1825 0.2023 0.2035 7.6882 0.2624 0.0256 0.2354 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1307 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6733 -0.8411 0.2603 -0.0468 0.0009 -2.4058 0.0005 -2.4268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0612 0.2972 3.8705 0.2514 0.0321 0.3149 0.0080 0.2659 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.995566 :SUM : SUM OF EIGENVALUES = -23.872051271 :XSUM : SUM OF EIGENVALUES = -29.926970177 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.685329216 Phidc= 584.919194273 Eimp-TrlogGimp= -273.102414383 Tr(Sigma*G)/2-Phidc= -306.233865058 = 70.32012727 sum_i Sigma_oo(i)*n(i)/2= 283.796086973 *n/2= 286.23237428 :EORB -22.5077759098 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488568390 Ry :2S 001: 2S -71.167641962 Ry :2PP001: 2P* -61.952107354 Ry :2P 001: 2P -60.666934367 Ry :3S 001: 3S -7.200185625 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657430929 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859414 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728612 0.000000 19932.487039 19938.215651 :RTO002: 2 14.935754 0.000000 304.071578 319.007332 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8374227 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2468982 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9098226 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99414 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8401016 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2519189 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079795 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0062346 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027257 :DIS : CHARGE DISTANCE ( 0.0062346 for atom 1 spin 1) 0.0044802 :BIG check (qbig,qrms,qtot) 0.208D-02 0.340D-02 0.448D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.078591663166920E-007 2 :PLANE: INTERSTITIAL TOTAL 4.12407 DISTAN 0.159D-01 % :CHARG: CLM CHARGE TOTAL 2.90881 DISTAN 0.365D-01 % :REDuction and DMIX in Broyd: 1.0911 0.2000 :INFO : Dynamic rescale 0.332D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Bounds 0.442D-01 0.200D+00 0.836D+00 0.442D-01 :DIRM : MEMORY 8/8 RESCALE 3.318 RED 1.255 PRED 0.193 NEXT 0.120 :INFO : DMIXM and Projections 0.442D-01 0.120D+00 :DIRP : |BROYD|= 0.127D-01 |PRATT|= 0.538D-03 ANGLE= 168.4 DEGREES :DIRB : |BROYD|= 0.245D-01 |PRATT|= 0.214D-02 ANGLE= 118.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8361701 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2549755 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9088545 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46161224 ------- NiO.scf0 -------- --------- :ITE210:210. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35697E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54769E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578416E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578416E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4686198E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4686198E-03 :DEN : DENSITY INTEGRAL = -1366.50427019 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43581 -2.43581 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52946 -2.43581 -1.09365 v5,v5c,v5x -3.52946 -2.43581 -1.09365 :VZERY:v0,v0c,v0x -0.81846 0.00000 -0.81846 v5,v5c,v5x -0.81846 0.00000 -0.81846 :VZERX:v0,v0c,v0x -0.81846 0.00000 -0.81846 v5,v5c,v5x -0.81846 0.00000 -0.81846 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2990 E(BOTTOM)= -4.359 E(TOP)= -4.239 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2525 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 134 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)= -0.8164 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 177 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2852352 -4.2852352 -4.2852352 -0.9377756 0.2681558 :EIG00006: 0.2681558 0.2681558 0.2870933 0.2870933 0.3446912 :EIG00011: 0.3446912 0.3446912 0.6232133 1.8029031 1.9089661 :EIG00016: 1.9089661 1.9089661 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.245029 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2365 6.2235 7.7476 0.0301 0.0000 0.0000 0.0000 2.1083 5.6394 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: 0.0865 -0.2955 6.0219 -4.2632 0.0645 -0.4300 0.0046 -0.6838 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1500 0.1864 0.2017 0.2043 7.6831 0.2626 0.0255 0.2365 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.910290 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1311 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6737 -0.8416 0.2768 -0.0445 0.0010 -2.3607 0.0005 -2.3837 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0608 0.2995 3.8543 0.2528 0.0322 0.3155 0.0080 0.2663 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.993534 :SUM : SUM OF EIGENVALUES = -23.865718721 :XSUM : SUM OF EIGENVALUES = -29.916692921 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.685329216 Phidc= 584.919194273 Eimp-TrlogGimp= -273.102414383 Tr(Sigma*G)/2-Phidc= -306.233865058 = 70.32012727 sum_i Sigma_oo(i)*n(i)/2= 283.796086973 *n/2= 286.23237428 :EORB -22.5077759098 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487305226 Ry :2S 001: 2S -71.166230687 Ry :2PP001: 2P* -61.950710612 Ry :2P 001: 2P -60.665536255 Ry :3S 001: 3S -7.199082245 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657722404 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859295 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.726838 0.000000 19932.476358 19938.203196 :RTO002: 2 14.935122 0.000000 304.071328 319.006450 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8383456 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2436223 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9102902 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99226 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8361701 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2549755 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9088545 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0150188 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0022287 :DIS : CHARGE DISTANCE ( 0.0150188 for atom 1 spin 1) 0.0086237 :BIG check (qbig,qrms,qtot) 0.501D-02 0.759D-02 0.862D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.122905575012229E-007 2 :PLANE: INTERSTITIAL TOTAL 4.11469 DISTAN 0.410D-01 % :CHARG: CLM CHARGE TOTAL 2.90890 DISTAN 0.777D-01 % :REDuction and DMIX in Broyd: 1.0829 0.2000 :INFO : Dynamic rescale 0.332D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Bounds 0.221D-01 0.200D+00 0.160D+01 0.221D-01 :DIRM : MEMORY 8/8 RESCALE 3.317 RED 2.160 PRED 0.120 NEXT 0.063 :INFO : DMIXM and Projections 0.221D-01 0.626D-01 :DIRP : |BROYD|= 0.278D-02 |PRATT|= 0.691D-03 ANGLE= 14.6 DEGREES :DIRB : |BROYD|= 0.554D-02 |PRATT|= 0.231D-02 ANGLE= 53.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.022 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8369417 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2542551 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9088032 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46201219 ------- NiO.scf0 -------- --------- :ITE211:211. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35713E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54794E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578616E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578616E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4677677E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4677677E-03 :DEN : DENSITY INTEGRAL = -1366.49942584 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43684 -2.43684 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53070 -2.43684 -1.09386 v5,v5c,v5x -3.53070 -2.43684 -1.09386 :VZERY:v0,v0c,v0x -0.81856 0.00000 -0.81856 v5,v5c,v5x -0.81856 0.00000 -0.81856 :VZERX:v0,v0c,v0x -0.81856 0.00000 -0.81856 v5,v5c,v5x -0.81856 0.00000 -0.81856 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2993 E(BOTTOM)= -4.359 E(TOP)= -4.239 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2523 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 133 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)= -0.8162 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2854948 -4.2854948 -4.2854948 -0.9375787 0.2679779 :EIG00006: 0.2679779 0.2679779 0.2869026 0.2869026 0.3448951 :EIG00011: 0.3448951 0.3448951 0.6233531 1.8030848 1.9090704 :EIG00016: 1.9090704 1.9090704 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.245813 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2365 6.2236 7.7483 0.0301 0.0000 0.0000 0.0000 2.1089 5.6395 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: 0.0865 -0.2953 6.0219 -4.2634 0.0645 -0.4302 0.0046 -0.6836 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1500 0.1863 0.2017 0.2043 7.6839 0.2626 0.0255 0.2365 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909995 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1308 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6737 -0.8414 0.2767 -0.0444 0.0010 -2.3600 0.0005 -2.3840 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0608 0.2995 3.8541 0.2527 0.0322 0.3154 0.0080 0.2663 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.994029 :SUM : SUM OF EIGENVALUES = -23.867186614 :XSUM : SUM OF EIGENVALUES = -29.919090025 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.685329216 Phidc= 584.919194273 Eimp-TrlogGimp= -273.102414383 Tr(Sigma*G)/2-Phidc= -306.233865058 = 70.32012727 sum_i Sigma_oo(i)*n(i)/2= 283.796086973 *n/2= 286.23237428 :EORB -22.5077759098 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487586292 Ry :2S 001: 2S -71.166551167 Ry :2PP001: 2P* -61.951026645 Ry :2P 001: 2P -60.665852713 Ry :3S 001: 3S -7.199354993 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657540972 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859321 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.727952 0.000000 19932.478307 19938.206258 :RTO002: 2 14.934868 0.000000 304.071366 319.006234 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8382289 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2444064 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099945 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99263 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8369417 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2542551 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9088032 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0130935 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019767 :DIS : CHARGE DISTANCE ( 0.0130935 for atom 1 spin 1) 0.0075351 :BIG check (qbig,qrms,qtot) 0.436D-02 0.662D-02 0.754D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.368475766127827E-007 2 :PLANE: INTERSTITIAL TOTAL 4.11661 DISTAN 0.356D-01 % :CHARG: CLM CHARGE TOTAL 2.90889 DISTAN 0.678D-01 % :REDuction and DMIX in Broyd: 1.0850 0.2000 :INFO : Dynamic rescale 0.332D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Bounds 0.254D-01 0.200D+00 0.140D+01 0.254D-01 :DIRM : MEMORY 8/8 RESCALE 3.318 RED 0.872 PRED 0.063 NEXT 0.072 :INFO : DMIXM and Projections 0.254D-01 0.717D-01 :DIRP : |BROYD|= 0.269D-03 |PRATT|= 0.688D-03 ANGLE= 26.5 DEGREES :DIRB : |BROYD|= 0.660D-03 |PRATT|= 0.231D-02 ANGLE= 57.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8370095 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2541802 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9088103 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46191935 ------- NiO.scf0 -------- --------- :ITE212:212. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35714E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54796E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578605E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578605E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4674501E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4674501E-03 :DEN : DENSITY INTEGRAL = -1366.49879911 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43693 -2.43693 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53081 -2.43693 -1.09388 v5,v5c,v5x -3.53081 -2.43693 -1.09388 :VZERY:v0,v0c,v0x -0.81857 0.00000 -0.81857 v5,v5c,v5x -0.81857 0.00000 -0.81857 :VZERX:v0,v0c,v0x -0.81857 0.00000 -0.81857 v5,v5c,v5x -0.81857 0.00000 -0.81857 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2993 E(BOTTOM)= -4.359 E(TOP)= -4.239 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2523 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 129 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)= -0.8161 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2855253 -4.2855253 -4.2855253 -0.9375607 0.2679561 :EIG00006: 0.2679561 0.2679561 0.2868787 0.2868787 0.3449137 :EIG00011: 0.3449137 0.3449137 0.6233646 1.8031010 1.9090785 :EIG00016: 1.9090785 1.9090785 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.246096 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2365 6.2236 7.7486 0.0301 0.0000 0.0000 0.0000 2.1090 5.6396 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: 0.0865 -0.2952 6.0219 -4.2634 0.0644 -0.4306 0.0046 -0.6836 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1500 0.1863 0.2017 0.2043 7.6842 0.2626 0.0255 0.2365 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909964 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1308 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6737 -0.8414 0.2768 -0.0444 0.0010 -2.3599 0.0005 -2.3848 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0608 0.2995 3.8540 0.2527 0.0322 0.3154 0.0080 0.2663 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.994097 :SUM : SUM OF EIGENVALUES = -23.867399706 :XSUM : SUM OF EIGENVALUES = -29.919453480 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.685329216 Phidc= 584.919194273 Eimp-TrlogGimp= -273.102414383 Tr(Sigma*G)/2-Phidc= -306.233865058 = 70.32012727 sum_i Sigma_oo(i)*n(i)/2= 283.796086973 *n/2= 286.23237428 :EORB -22.5077759098 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487618062 Ry :2S 001: 2S -71.166587362 Ry :2PP001: 2P* -61.951062335 Ry :2P 001: 2P -60.665888450 Ry :3S 001: 3S -7.199386801 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657531353 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859323 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.728086 0.000000 19932.478495 19938.206581 :RTO002: 2 14.934819 0.000000 304.071387 319.006205 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8382183 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2446896 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9099644 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99287 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8370095 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2541802 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9088103 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0126128 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019611 :DIS : CHARGE DISTANCE ( 0.0126128 for atom 1 spin 1) 0.0072869 :BIG check (qbig,qrms,qtot) 0.420D-02 0.638D-02 0.729D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.987392035795499E-007 2 :PLANE: INTERSTITIAL TOTAL 4.11678 DISTAN 0.343D-01 % :CHARG: CLM CHARGE TOTAL 2.90889 DISTAN 0.653D-01 % :REDuction and DMIX in Broyd: 1.0855 0.2000 :INFO : Dynamic rescale 0.332D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Bounds 0.263D-01 0.200D+00 0.136D+01 0.263D-01 :DIRM : MEMORY 8/8 RESCALE 3.318 RED 0.964 PRED 0.072 NEXT 0.073 :INFO : DMIXM and Projections 0.263D-01 0.733D-01 :DIRP : |BROYD|= 0.218D-02 |PRATT|= 0.688D-03 ANGLE= 169.2 DEGREES :DIRB : |BROYD|= 0.570D-02 |PRATT|= 0.231D-02 ANGLE= 102.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8363208 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2544593 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092200 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46190035 ------- NiO.scf0 -------- --------- :ITE213:213. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35697E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54783E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578088E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578088E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4655269E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4655269E-03 :DEN : DENSITY INTEGRAL = -1366.49984483 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43600 -2.43600 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52973 -2.43600 -1.09373 v5,v5c,v5x -3.52973 -2.43600 -1.09373 :VZERY:v0,v0c,v0x -0.81847 0.00000 -0.81847 v5,v5c,v5x -0.81847 0.00000 -0.81847 :VZERX:v0,v0c,v0x -0.81847 0.00000 -0.81847 v5,v5c,v5x -0.81847 0.00000 -0.81847 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2993 E(BOTTOM)= -4.359 E(TOP)= -4.239 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2523 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 127 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)= -0.8161 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2855148 -4.2855148 -4.2855148 -0.9375834 0.2679347 :EIG00006: 0.2679347 0.2679347 0.2868567 0.2868567 0.3449167 :EIG00011: 0.3449167 0.3449167 0.6232846 1.8029458 1.9089749 :EIG00016: 1.9089749 1.9089749 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.246161 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7486 0.0301 0.0000 0.0000 0.0000 2.1090 5.6396 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: 0.0865 -0.2953 6.0219 -4.2634 0.0644 -0.4306 0.0046 -0.6836 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1500 0.1863 0.2017 0.2043 7.6842 0.2625 0.0255 0.2365 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1305 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6736 -0.8414 0.2767 -0.0444 0.0010 -2.3597 0.0005 -2.3846 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0608 0.2994 3.8538 0.2527 0.0322 0.3154 0.0080 0.2663 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.994123 :SUM : SUM OF EIGENVALUES = -23.867632183 :XSUM : SUM OF EIGENVALUES = -29.920002634 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.685329216 Phidc= 584.919194273 Eimp-TrlogGimp= -273.102414383 Tr(Sigma*G)/2-Phidc= -306.233865058 = 70.32012727 sum_i Sigma_oo(i)*n(i)/2= 283.796086973 *n/2= 286.23237428 :EORB -22.5077759098 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487506079 Ry :2S 001: 2S -71.166498120 Ry :2PP001: 2P* -61.950969301 Ry :2P 001: 2P -60.665795799 Ry :3S 001: 3S -7.199370285 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657368185 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859311 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.729308 0.000000 19932.476332 19938.205639 :RTO002: 2 14.933872 0.000000 304.071317 319.005189 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8384817 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2447546 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9096501 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99289 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8363208 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2544593 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092200 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0131340 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012411 :DIS : CHARGE DISTANCE ( 0.0131340 for atom 1 spin 1) 0.0071875 :BIG check (qbig,qrms,qtot) 0.438D-02 0.660D-02 0.719D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.804198573457130E-007 2 :PLANE: INTERSTITIAL TOTAL 4.11511 DISTAN 0.370D-01 % :CHARG: CLM CHARGE TOTAL 2.90892 DISTAN 0.669D-01 % :REDuction and DMIX in Broyd: 1.0857 0.2000 :INFO : Dynamic rescale 0.331D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Bounds 0.256D-01 0.200D+00 0.159D+01 0.256D-01 :DIRM : MEMORY 8/8 RESCALE 3.306 RED 1.029 PRED 0.073 NEXT 0.063 :INFO : DMIXM and Projections 0.256D-01 0.627D-01 :DIRP : |BROYD|= 0.140D-01 |PRATT|= 0.718D-03 ANGLE= 5.2 DEGREES :DIRB : |BROYD|= 0.297D-01 |PRATT|= 0.231D-02 ANGLE= 48.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8408885 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2505370 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9085745 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46186006 ------- NiO.scf0 -------- --------- :ITE214:214. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35790E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54914E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580931E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580931E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4659646E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4659646E-03 :DEN : DENSITY INTEGRAL = -1366.46891621 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44216 -2.44216 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53678 -2.44216 -1.09462 v5,v5c,v5x -3.53678 -2.44216 -1.09462 :VZERY:v0,v0c,v0x -0.81912 0.00000 -0.81912 v5,v5c,v5x -0.81912 0.00000 -0.81912 :VZERX:v0,v0c,v0x -0.81912 0.00000 -0.81912 v5,v5c,v5x -0.81912 0.00000 -0.81912 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3008 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.2511 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 130 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)= -0.8151 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2870566 -4.2870566 -4.2870566 -0.9366001 0.2668786 :EIG00006: 0.2668786 0.2668786 0.2857161 0.2857161 0.3459191 :EIG00011: 0.3459191 0.3459191 0.6240163 1.8039660 1.9095342 :EIG00016: 1.9095342 1.9095342 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.250964 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7531 0.0301 0.0000 0.0000 0.0000 2.1126 5.6405 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: 0.0836 -0.3052 6.0213 -4.2654 0.0624 -0.4442 0.0045 -0.6974 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1532 0.1823 0.2024 0.2033 7.6907 0.2622 0.0256 0.2352 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908450 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1294 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6731 -0.8406 0.2602 -0.0466 0.0009 -2.4033 0.0005 -2.4295 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2969 3.8692 0.2511 0.0321 0.3146 0.0080 0.2658 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.997217 :SUM : SUM OF EIGENVALUES = -23.877691001 :XSUM : SUM OF EIGENVALUES = -29.936657702 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.685329216 Phidc= 584.919194273 Eimp-TrlogGimp= -273.102414383 Tr(Sigma*G)/2-Phidc= -306.233865058 = 70.32012727 sum_i Sigma_oo(i)*n(i)/2= 283.796086973 *n/2= 286.23237428 :EORB -22.5077759098 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489152856 Ry :2S 001: 2S -71.168445428 Ry :2PP001: 2P* -61.952883560 Ry :2P 001: 2P -60.667713255 Ry :3S 001: 3S -7.200992929 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656496460 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859465 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734118 0.000000 19932.487852 19938.221970 :RTO002: 2 14.933783 0.000000 304.071229 319.005013 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8376047 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2495584 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9084502 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99561 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8408885 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2505370 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9085745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012068 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005105 :DIS : CHARGE DISTANCE ( 0.0012068 for atom 1 spin 1) 0.0008587 :BIG check (qbig,qrms,qtot) 0.402D-03 0.655D-03 0.859D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.594329192911344E-008 2 :PLANE: INTERSTITIAL TOTAL 4.12579 DISTAN 0.612D-02 % :CHARG: CLM CHARGE TOTAL 2.90884 DISTAN 0.704D-02 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.319D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 194 :INFO : Bounds 0.511D-01 0.200D+00 0.195D+00 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 3.188 RED 0.112 PRED 0.063 NEXT 0.513 :INFO : DMIXM and Projections 0.511D-01 0.513D+00 :DIRP : |BROYD|= 0.929D-03 |PRATT|= 0.230D-03 ANGLE= 7.6 DEGREES :DIRB : |BROYD|= 0.219D-02 |PRATT|= 0.516D-03 ANGLE= 46.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8412072 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2502546 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9085382 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46117861 ------- NiO.scf0 -------- --------- :ITE215:215. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35796E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54922E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581251E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581251E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4662273E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4662273E-03 :DEN : DENSITY INTEGRAL = -1366.46678033 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44260 -2.44260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53727 -2.44260 -1.09467 v5,v5c,v5x -3.53727 -2.44260 -1.09467 :VZERY:v0,v0c,v0x -0.81916 0.00000 -0.81916 v5,v5c,v5x -0.81916 0.00000 -0.81916 :VZERX:v0,v0c,v0x -0.81916 0.00000 -0.81916 v5,v5c,v5x -0.81916 0.00000 -0.81916 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3009 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.2510 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 128 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)= -0.8150 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2871742 -4.2871742 -4.2871742 -0.9365181 0.2667972 :EIG00006: 0.2667972 0.2667972 0.2856277 0.2856277 0.3460063 :EIG00011: 0.3460063 0.3460063 0.6240732 1.8040375 1.9095736 :EIG00016: 1.9095736 1.9095736 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.251386 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7535 0.0301 0.0000 0.0000 0.0000 2.1129 5.6406 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: 0.0836 -0.3051 6.0213 -4.2655 0.0624 -0.4443 0.0045 -0.6973 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1532 0.1822 0.2025 0.2033 7.6911 0.2622 0.0256 0.2352 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908307 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1293 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6731 -0.8405 0.2602 -0.0466 0.0009 -2.4032 0.0005 -2.4295 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2969 3.8691 0.2511 0.0321 0.3145 0.0080 0.2657 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.997450 :SUM : SUM OF EIGENVALUES = -23.878407438 :XSUM : SUM OF EIGENVALUES = -29.937842577 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.685329216 Phidc= 584.919194273 Eimp-TrlogGimp= -273.102414383 Tr(Sigma*G)/2-Phidc= -306.233865058 = 70.32012727 sum_i Sigma_oo(i)*n(i)/2= 283.796086973 *n/2= 286.23237428 :EORB -22.5077759098 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489267948 Ry :2S 001: 2S -71.168589269 Ry :2PP001: 2P* -61.953024103 Ry :2P 001: 2P -60.667854120 Ry :3S 001: 3S -7.201116549 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656376340 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859477 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734617 0.000000 19932.488563 19938.223180 :RTO002: 2 14.933529 0.000000 304.071155 319.004684 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8375617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2499808 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083071 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99585 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8412072 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2502546 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9085382 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004607 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003608 :DIS : CHARGE DISTANCE ( 0.0004607 for atom 1 spin 1) 0.0004108 :BIG check (qbig,qrms,qtot) 0.154D-03 0.293D-03 0.411D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.176996309561572E-009 2 :PLANE: INTERSTITIAL TOTAL 4.12657 DISTAN 0.381D-02 % :CHARG: CLM CHARGE TOTAL 2.90883 DISTAN 0.363D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.304D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 195 :INFO : Bounds 0.952D-01 0.200D+00 0.131D+00 0.952D-01 :DIRM : MEMORY 8/8 RESCALE 3.042 RED 0.537 PRED 0.513 NEXT 0.761 :INFO : DMIXM and Projections 0.952D-01 0.761D+00 :DIRP : |BROYD|= 0.122D-02 |PRATT|= 0.254D-03 ANGLE= 43.7 DEGREES :DIRB : |BROYD|= 0.286D-02 |PRATT|= 0.512D-03 ANGLE= 33.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8414843 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2501746 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083411 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46112858 ------- NiO.scf0 -------- --------- :ITE216:216. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35803E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54925E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582026E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582026E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4679151E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4679151E-03 :DEN : DENSITY INTEGRAL = -1366.46755124 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44307 -2.44307 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53773 -2.44307 -1.09467 v5,v5c,v5x -3.53773 -2.44307 -1.09467 :VZERY:v0,v0c,v0x -0.81921 0.00000 -0.81921 v5,v5c,v5x -0.81921 0.00000 -0.81921 :VZERX:v0,v0c,v0x -0.81921 0.00000 -0.81921 v5,v5c,v5x -0.81921 0.00000 -0.81921 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3009 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2511 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 131 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)= -0.8149 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 184 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2871597 -4.2871597 -4.2871597 -0.9364743 0.2668248 :EIG00006: 0.2668248 0.2668248 0.2856514 0.2856514 0.3460499 :EIG00011: 0.3460499 0.3460499 0.6241301 1.8041077 1.9096271 :EIG00016: 1.9096271 1.9096271 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.249857 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7520 0.0301 0.0000 0.0000 0.0000 2.1138 5.6382 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: 0.0804 -0.3160 6.0223 -4.2648 0.0541 -0.5079 0.0044 -0.7211 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1564 0.1430 0.2014 0.1527 7.6979 0.2906 0.0257 0.2094 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907872 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1289 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6728 -0.8406 0.2442 -0.0476 0.0011 -2.0095 0.0003 -3.3671 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0615 0.2708 3.8846 0.2165 0.0319 0.2695 0.0081 0.2820 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.995137 :SUM : SUM OF EIGENVALUES = -23.878723278 :XSUM : SUM OF EIGENVALUES = -29.940561604 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.714787112 Phidc= 584.692407123 Eimp-TrlogGimp= -272.786511282 Tr(Sigma*G)/2-Phidc= -305.977620011 = 70.3230928736 sum_i Sigma_oo(i)*n(i)/2= 283.822820739 *n/2= 286.133461716 :EORB -22.4889422445 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489289195 Ry :2S 001: 2S -71.168607099 Ry :2PP001: 2P* -61.953042696 Ry :2P 001: 2P -60.667872640 Ry :3S 001: 3S -7.201104358 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656241517 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859481 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733981 0.000000 19932.489332 19938.223313 :RTO002: 2 14.933599 0.000000 304.070913 319.004512 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8373795 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2484520 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9078717 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99370 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8414843 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2501746 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083411 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020715 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004196 :DIS : CHARGE DISTANCE ( 0.0020715 for atom 1 spin 1) 0.0012455 :BIG check (qbig,qrms,qtot) 0.690D-03 0.106D-02 0.125D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.678332408674642E-008 2 :PLANE: INTERSTITIAL TOTAL 4.12748 DISTAN 0.105D-01 % :CHARG: CLM CHARGE TOTAL 2.90883 DISTAN 0.111D-01 % :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.292D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 196 :INFO : Bounds 0.476D-01 0.200D+00 0.468D+00 0.476D-01 :DIRM : MEMORY 8/8 RESCALE 2.917 RED 2.992 PRED 0.761 NEXT 0.213 :INFO : DMIXM and Projections 0.476D-01 0.213D+00 :DIRP : |BROYD|= 0.396D-02 |PRATT|= 0.335D-03 ANGLE= 3.4 DEGREES :DIRB : |BROYD|= 0.838D-02 |PRATT|= 0.758D-03 ANGLE= 41.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8427671 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2492948 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079381 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44327705 ------- NiO.scf0 -------- --------- :ITE217:217. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35832E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54961E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582590E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582590E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4684619E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4684619E-03 :DEN : DENSITY INTEGRAL = -1366.46303173 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44481 -2.44481 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53980 -2.44481 -1.09499 v5,v5c,v5x -3.53980 -2.44481 -1.09499 :VZERY:v0,v0c,v0x -0.81939 0.00000 -0.81939 v5,v5c,v5x -0.81939 0.00000 -0.81939 :VZERX:v0,v0c,v0x -0.81939 0.00000 -0.81939 v5,v5c,v5x -0.81939 0.00000 -0.81939 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3011 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2509 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 138 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)= -0.8147 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2873763 -4.2873763 -4.2873763 -0.9362720 0.2667045 :EIG00006: 0.2667045 0.2667045 0.2855205 0.2855205 0.3462365 :EIG00011: 0.3462365 0.3462365 0.6243322 1.8044109 1.9098187 :EIG00016: 1.9098187 1.9098187 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.250441 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7526 0.0301 0.0000 0.0000 0.0000 2.1142 5.6384 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: 0.0804 -0.3158 6.0223 -4.2650 0.0541 -0.5078 0.0044 -0.7209 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1563 0.1431 0.2014 0.1528 7.6985 0.2905 0.0257 0.2095 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907853 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1289 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6728 -0.8404 0.2443 -0.0474 0.0011 -2.0094 0.0003 -3.3670 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0615 0.2709 3.8847 0.2166 0.0319 0.2695 0.0081 0.2820 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.995490 :SUM : SUM OF EIGENVALUES = -23.879491070 :XSUM : SUM OF EIGENVALUES = -29.941624675 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.714787112 Phidc= 584.692407123 Eimp-TrlogGimp= -272.786511282 Tr(Sigma*G)/2-Phidc= -305.977620011 = 70.3230928736 sum_i Sigma_oo(i)*n(i)/2= 283.822820739 *n/2= 286.133461716 :EORB -22.4889422445 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489616825 Ry :2S 001: 2S -71.168941876 Ry :2PP001: 2P* -61.953377685 Ry :2P 001: 2P -60.668207588 Ry :3S 001: 3S -7.201337110 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656209672 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859514 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733915 0.000000 19932.492896 19938.226810 :RTO002: 2 14.933951 0.000000 304.071010 319.004961 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8370572 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2490362 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9078533 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99395 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8427671 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2492948 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079381 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002069 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001126 :DIS : CHARGE DISTANCE ( 0.0002069 for atom 1 spin 1) 0.0001597 :BIG check (qbig,qrms,qtot) 0.690D-04 0.118D-03 0.160D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.100231740060817E-009 2 :PLANE: INTERSTITIAL TOTAL 4.13073 DISTAN 0.346D-02 % :CHARG: CLM CHARGE TOTAL 2.90879 DISTAN 0.186D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.264D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 197 :INFO : Bounds 0.952D-01 0.200D+00 0.117D+00 0.952D-01 :DIRM : MEMORY 8/8 RESCALE 2.637 RED 0.204 PRED 0.213 NEXT 0.855 :INFO : DMIXM and Projections 0.952D-01 0.855D+00 :DIRP : |BROYD|= 0.189D-02 |PRATT|= 0.200D-03 ANGLE= 11.9 DEGREES :DIRB : |BROYD|= 0.367D-02 |PRATT|= 0.303D-03 ANGLE= 52.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8433607 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2488876 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9077517 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44326173 ------- NiO.scf0 -------- --------- :ITE218:218. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35846E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54978E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582796E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582796E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4681983E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4681983E-03 :DEN : DENSITY INTEGRAL = -1366.46200751 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44565 -2.44565 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54081 -2.44565 -1.09516 v5,v5c,v5x -3.54081 -2.44565 -1.09516 :VZERY:v0,v0c,v0x -0.81948 0.00000 -0.81948 v5,v5c,v5x -0.81948 0.00000 -0.81948 :VZERX:v0,v0c,v0x -0.81948 0.00000 -0.81948 v5,v5c,v5x -0.81948 0.00000 -0.81948 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3012 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.2509 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 136 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)= -0.8146 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2874444 -4.2874444 -4.2874444 -0.9361625 0.2666764 :EIG00006: 0.2666764 0.2666764 0.2854870 0.2854870 0.3463404 :EIG00011: 0.3463404 0.3463404 0.6244403 1.8045618 1.9099208 :EIG00016: 1.9099208 1.9099208 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254812 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7570 0.0301 0.0000 0.0000 0.0000 2.1127 5.6442 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: 0.0378 -0.6372 6.0147 -4.2704 0.4177 -0.0902 0.0040 -0.7860 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1990 0.2937 0.2090 0.3113 7.3393 0.2087 0.0261 0.2933 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907867 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1289 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6705 -0.8414 0.0542 -0.1174 0.0009 -2.3719 0.0009 -1.2691 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3445 4.0747 0.3148 0.0321 0.2880 0.0076 0.2246 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999732 :SUM : SUM OF EIGENVALUES = -23.878306530 :XSUM : SUM OF EIGENVALUES = -29.935360384 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.731121306 Phidc= 584.867025156 Eimp-TrlogGimp= -273.045649459 Tr(Sigma*G)/2-Phidc= -306.13590385 = 70.3248812091 sum_i Sigma_oo(i)*n(i)/2= 283.837406455 *n/2= 286.226193926 :EORB -22.5005758932 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489738830 Ry :2S 001: 2S -71.169057173 Ry :2PP001: 2P* -61.953494094 Ry :2P 001: 2P -60.668323878 Ry :3S 001: 3S -7.201411461 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656157036 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859528 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734006 0.000000 19932.494443 19938.228449 :RTO002: 2 14.933684 0.000000 304.071040 319.004724 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8371448 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2534077 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9078675 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99842 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8433607 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2488876 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9077517 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0061488 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001526 :DIS : CHARGE DISTANCE ( 0.0061488 for atom 1 spin 1) 0.0031507 :BIG check (qbig,qrms,qtot) 0.205D-02 0.308D-02 0.315D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.219274493931216E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13242 DISTAN 0.169D-01 % :CHARG: CLM CHARGE TOTAL 2.90878 DISTAN 0.325D-01 % :REDuction and DMIX in Broyd: 1.0937 0.2000 :INFO : Dynamic rescale 0.262D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 198 :INFO : Bounds 0.476D-01 0.200D+00 0.145D+01 0.476D-01 :DIRM : MEMORY 8/8 RESCALE 2.621 RED 9.999 PRED 0.855 NEXT 0.069 :INFO : DMIXM and Projections 0.476D-01 0.691D-01 :DIRP : |BROYD|= 0.151D-02 |PRATT|= 0.486D-03 ANGLE= 9.8 DEGREES :DIRB : |BROYD|= 0.309D-02 |PRATT|= 0.205D-02 ANGLE= 53.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8428661 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2492321 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079018 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45390263 ------- NiO.scf0 -------- --------- :ITE219:219. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35834E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54964E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582637E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582637E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4683698E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4683698E-03 :DEN : DENSITY INTEGRAL = -1366.46321937 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44496 -2.44496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53998 -2.44496 -1.09502 v5,v5c,v5x -3.53998 -2.44496 -1.09502 :VZERY:v0,v0c,v0x -0.81941 0.00000 -0.81941 v5,v5c,v5x -0.81941 0.00000 -0.81941 :VZERX:v0,v0c,v0x -0.81941 0.00000 -0.81941 v5,v5c,v5x -0.81941 0.00000 -0.81941 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3011 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2509 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 133 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)= -0.8147 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2873763 -4.2873763 -4.2873763 -0.9362498 0.2667095 :EIG00006: 0.2667095 0.2667095 0.2855245 0.2855245 0.3462583 :EIG00011: 0.3462583 0.3462583 0.6243545 1.8044389 1.9098397 :EIG00016: 1.9098397 1.9098397 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254612 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7568 0.0301 0.0000 0.0000 0.0000 2.1126 5.6442 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: 0.0378 -0.6373 6.0147 -4.2703 0.4177 -0.0902 0.0040 -0.7861 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1990 0.2937 0.2090 0.3113 7.3391 0.2086 0.0261 0.2933 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1290 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6706 -0.8415 0.0542 -0.1175 0.0009 -2.3720 0.0009 -1.2691 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3445 4.0747 0.3149 0.0321 0.2880 0.0076 0.2246 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999642 :SUM : SUM OF EIGENVALUES = -23.878268094 :XSUM : SUM OF EIGENVALUES = -29.935405017 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.731121306 Phidc= 584.867025156 Eimp-TrlogGimp= -273.045649459 Tr(Sigma*G)/2-Phidc= -306.13590385 = 70.3248812091 sum_i Sigma_oo(i)*n(i)/2= 283.837406455 *n/2= 286.226193926 :EORB -22.5005758932 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489627022 Ry :2S 001: 2S -71.168948103 Ry :2PP001: 2P* -61.953384396 Ry :2P 001: 2P -60.668214250 Ry :3S 001: 3S -7.201337829 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656185972 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859516 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733986 0.000000 19932.493126 19938.227112 :RTO002: 2 14.933771 0.000000 304.071000 319.004771 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8372581 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2532072 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079083 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99837 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8428661 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2492321 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079018 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0054419 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000964 :DIS : CHARGE DISTANCE ( 0.0054419 for atom 1 spin 1) 0.0027691 :BIG check (qbig,qrms,qtot) 0.181D-02 0.272D-02 0.277D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.484714701148465E-008 2 :PLANE: INTERSTITIAL TOTAL 4.13107 DISTAN 0.141D-01 % :CHARG: CLM CHARGE TOTAL 2.90879 DISTAN 0.288D-01 % :REDuction and DMIX in Broyd: 1.0945 0.2000 :INFO : Dynamic rescale 0.263D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 199 :INFO : Bounds 0.539D-01 0.200D+00 0.268D+01 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 2.628 RED 0.883 PRED 0.069 NEXT 0.037 :INFO : DMIXM and Projections 0.539D-01 0.374D-01 :DIRP : |BROYD|= 0.378D-02 |PRATT|= 0.460D-03 ANGLE= 164.8 DEGREES :DIRB : |BROYD|= 0.713D-02 |PRATT|= 0.205D-02 ANGLE= 123.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8439976 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2483633 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9076391 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45388700 ------- NiO.scf0 -------- --------- :ITE220:220. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35860E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54999E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582773E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582773E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4667110E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4667110E-03 :DEN : DENSITY INTEGRAL = -1366.46058181 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44654 -2.44654 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54192 -2.44654 -1.09538 v5,v5c,v5x -3.54192 -2.44654 -1.09538 :VZERY:v0,v0c,v0x -0.81957 0.00000 -0.81957 v5,v5c,v5x -0.81957 0.00000 -0.81957 :VZERX:v0,v0c,v0x -0.81957 0.00000 -0.81957 v5,v5c,v5x -0.81957 0.00000 -0.81957 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3013 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2508 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 134 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)= -0.8145 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2875502 -4.2875502 -4.2875502 -0.9360117 0.2666195 :EIG00006: 0.2666195 0.2666195 0.2854217 0.2854217 0.3464906 :EIG00011: 0.3464906 0.3464906 0.6245683 1.8047299 1.9100332 :EIG00016: 1.9100332 1.9100332 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255105 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7572 0.0301 0.0000 0.0000 0.0000 2.1129 5.6443 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: 0.0378 -0.6370 6.0147 -4.2705 0.4176 -0.0901 0.0040 -0.7858 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1990 0.2936 0.2090 0.3113 7.3396 0.2087 0.0261 0.2933 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907720 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1288 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6705 -0.8413 0.0543 -0.1172 0.0009 -2.3721 0.0009 -1.2692 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3444 4.0746 0.3148 0.0320 0.2880 0.0076 0.2247 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999871 :SUM : SUM OF EIGENVALUES = -23.878297011 :XSUM : SUM OF EIGENVALUES = -29.935194174 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.731121306 Phidc= 584.867025156 Eimp-TrlogGimp= -273.045649459 Tr(Sigma*G)/2-Phidc= -306.13590385 = 70.3248812091 sum_i Sigma_oo(i)*n(i)/2= 283.837406455 *n/2= 286.226193926 :EORB -22.5005758932 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489881265 Ry :2S 001: 2S -71.169200989 Ry :2PP001: 2P* -61.953637767 Ry :2P 001: 2P -60.668467551 Ry :3S 001: 3S -7.201524617 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656058398 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859544 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734482 0.000000 19932.495884 19938.230366 :RTO002: 2 14.933607 0.000000 304.071124 319.004731 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8370396 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2537004 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9077197 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99846 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8439976 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2483633 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9076391 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0070179 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000914 :DIS : CHARGE DISTANCE ( 0.0070179 for atom 1 spin 1) 0.0035547 :BIG check (qbig,qrms,qtot) 0.234D-02 0.351D-02 0.355D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.876905249738182E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13429 DISTAN 0.210D-01 % :CHARG: CLM CHARGE TOTAL 2.90876 DISTAN 0.370D-01 % :REDuction and DMIX in Broyd: 1.0929 0.2000 :INFO : Dynamic rescale 0.262D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 200 :INFO : Bounds 0.416D-01 0.200D+00 0.705D+01 0.416D-01 :DIRM : MEMORY 8/8 RESCALE 2.620 RED 1.297 PRED 0.037 NEXT 0.014 :INFO : DMIXM and Projections 0.416D-01 0.142D-01 :DIRP : |BROYD|= 0.526D-03 |PRATT|= 0.526D-03 ANGLE= 162.2 DEGREES :DIRB : |BROYD|= 0.838D-03 |PRATT|= 0.205D-02 ANGLE= 112.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8441180 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2482690 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9076130 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45393099 ------- NiO.scf0 -------- --------- :ITE221:221. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35863E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55004E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582727E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582727E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4662003E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4662003E-03 :DEN : DENSITY INTEGRAL = -1366.46076794 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44672 -2.44672 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54215 -2.44672 -1.09543 v5,v5c,v5x -3.54215 -2.44672 -1.09543 :VZERY:v0,v0c,v0x -0.81959 0.00000 -0.81959 v5,v5c,v5x -0.81959 0.00000 -0.81959 :VZERX:v0,v0c,v0x -0.81959 0.00000 -0.81959 v5,v5c,v5x -0.81959 0.00000 -0.81959 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3013 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2508 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 136 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)= -0.8144 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2875541 -4.2875541 -4.2875541 -0.9359808 0.2666223 :EIG00006: 0.2666223 0.2666223 0.2854229 0.2854229 0.3465211 :EIG00011: 0.3465211 0.3465211 0.6245967 1.8047657 1.9100597 :EIG00016: 1.9100597 1.9100597 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.255073 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7572 0.0301 0.0000 0.0000 0.0000 2.1129 5.6443 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: 0.0378 -0.6369 6.0147 -4.2705 0.4176 -0.0900 0.0040 -0.7858 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1990 0.2936 0.2090 0.3113 7.3396 0.2087 0.0261 0.2933 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907724 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1288 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6706 -0.8413 0.0543 -0.1172 0.0009 -2.3721 0.0009 -1.2691 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3445 4.0745 0.3148 0.0320 0.2880 0.0076 0.2247 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999854 :SUM : SUM OF EIGENVALUES = -23.878082500 :XSUM : SUM OF EIGENVALUES = -29.934788460 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.731121306 Phidc= 584.867025156 Eimp-TrlogGimp= -273.045649459 Tr(Sigma*G)/2-Phidc= -306.13590385 = 70.3248812091 sum_i Sigma_oo(i)*n(i)/2= 283.837406455 *n/2= 286.226193926 :EORB -22.5005758932 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489892296 Ry :2S 001: 2S -71.169208483 Ry :2PP001: 2P* -61.953645620 Ry :2P 001: 2P -60.668475366 Ry :3S 001: 3S -7.201529307 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656037544 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859546 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734547 0.000000 19932.496092 19938.230640 :RTO002: 2 14.933898 0.000000 304.071146 319.005044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8370231 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2536680 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9077235 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99841 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8441180 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2482690 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9076130 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0070510 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001081 :DIS : CHARGE DISTANCE ( 0.0070510 for atom 1 spin 1) 0.0035795 :BIG check (qbig,qrms,qtot) 0.235D-02 0.353D-02 0.358D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.008313314491749E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13471 DISTAN 0.217D-01 % :CHARG: CLM CHARGE TOTAL 2.90876 DISTAN 0.372D-01 % :REDuction and DMIX in Broyd: 1.0929 0.2000 :INFO : Dynamic rescale 0.261D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 201 :INFO : Bounds 0.413D-01 0.200D+00 0.654D+01 0.413D-01 :DIRM : MEMORY 8/8 RESCALE 2.609 RED 1.007 PRED 0.014 NEXT 0.015 :INFO : DMIXM and Projections 0.413D-01 0.153D-01 :DIRP : |BROYD|= 0.265D-02 |PRATT|= 0.538D-03 ANGLE= 4.9 DEGREES :DIRB : |BROYD|= 0.654D-02 |PRATT|= 0.204D-02 ANGLE= 48.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8431366 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2489793 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9078841 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45395430 ------- NiO.scf0 -------- --------- :ITE222:222. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35842E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54976E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582289E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582289E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4656883E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4656883E-03 :DEN : DENSITY INTEGRAL = -1366.46509833 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44540 -2.44540 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54058 -2.44540 -1.09518 v5,v5c,v5x -3.54058 -2.44540 -1.09518 :VZERY:v0,v0c,v0x -0.81945 0.00000 -0.81945 v5,v5c,v5x -0.81945 0.00000 -0.81945 :VZERX:v0,v0c,v0x -0.81945 0.00000 -0.81945 v5,v5c,v5x -0.81945 0.00000 -0.81945 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3011 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2510 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 124 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)= -0.8146 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 184 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2873511 -4.2873511 -4.2873511 -0.9361453 0.2667454 :EIG00006: 0.2667454 0.2667454 0.2855541 0.2855541 0.3463660 :EIG00011: 0.3463660 0.3463660 0.6244435 1.8045383 1.9099201 :EIG00016: 1.9099201 1.9099201 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254515 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7566 0.0301 0.0000 0.0000 0.0000 2.1125 5.6441 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: 0.0378 -0.6373 6.0147 -4.2703 0.4177 -0.0902 0.0040 -0.7860 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1990 0.2937 0.2090 0.3114 7.3389 0.2087 0.0261 0.2934 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907746 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1288 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6705 -0.8414 0.0542 -0.1174 0.0009 -2.3717 0.0009 -1.2689 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3445 4.0746 0.3149 0.0321 0.2880 0.0076 0.2246 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999499 :SUM : SUM OF EIGENVALUES = -23.877112646 :XSUM : SUM OF EIGENVALUES = -29.933308655 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.731121306 Phidc= 584.867025156 Eimp-TrlogGimp= -273.045649459 Tr(Sigma*G)/2-Phidc= -306.13590385 = 70.3248812091 sum_i Sigma_oo(i)*n(i)/2= 283.837406455 *n/2= 286.226193926 :EORB -22.5005758932 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489601295 Ry :2S 001: 2S -71.168909565 Ry :2PP001: 2P* -61.953346796 Ry :2P 001: 2P -60.668176548 Ry :3S 001: 3S -7.201312866 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656079780 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859519 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734394 0.000000 19932.493187 19938.227581 :RTO002: 2 14.933285 0.000000 304.071068 319.004353 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8372619 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2531104 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9077461 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99812 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8431366 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2489793 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9078841 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0053021 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001698 :DIS : CHARGE DISTANCE ( 0.0053021 for atom 1 spin 1) 0.0027359 :BIG check (qbig,qrms,qtot) 0.177D-02 0.265D-02 0.274D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.077281780955139E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13228 DISTAN 0.159D-01 % :CHARG: CLM CHARGE TOTAL 2.90880 DISTAN 0.281D-01 % :REDuction and DMIX in Broyd: 1.0945 0.2000 :INFO : Dynamic rescale 0.261D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 202 :INFO : Bounds 0.548D-01 0.200D+00 0.678D+01 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 2.606 RED 0.753 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.548D-01 0.148D-01 :DIRP : |BROYD|= 0.208D-02 |PRATT|= 0.523D-03 ANGLE= 175.5 DEGREES :DIRB : |BROYD|= 0.477D-02 |PRATT|= 0.204D-02 ANGLE= 129.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8438812 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2484576 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9076612 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45399367 ------- NiO.scf0 -------- --------- :ITE223:223. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35859E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54997E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582603E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582603E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4659076E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4659076E-03 :DEN : DENSITY INTEGRAL = -1366.46239592 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44642 -2.44642 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54179 -2.44642 -1.09537 v5,v5c,v5x -3.54179 -2.44642 -1.09537 :VZERY:v0,v0c,v0x -0.81956 0.00000 -0.81956 v5,v5c,v5x -0.81956 0.00000 -0.81956 :VZERX:v0,v0c,v0x -0.81956 0.00000 -0.81956 v5,v5c,v5x -0.81956 0.00000 -0.81956 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3012 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2509 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 134 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)= -0.8145 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 184 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2874821 -4.2874821 -4.2874821 -0.9360230 0.2666714 :EIG00006: 0.2666714 0.2666714 0.2854736 0.2854736 0.3464801 :EIG00011: 0.3464801 0.3464801 0.6245625 1.8047149 1.9100316 :EIG00016: 1.9100316 1.9100316 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254700 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7568 0.0301 0.0000 0.0000 0.0000 2.1127 5.6441 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: 0.0378 -0.6371 6.0147 -4.2704 0.4177 -0.0901 0.0040 -0.7858 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1990 0.2937 0.2090 0.3113 7.3392 0.2087 0.0261 0.2934 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1288 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6705 -0.8413 0.0542 -0.1172 0.0009 -2.3716 0.0009 -1.2691 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3445 4.0746 0.3149 0.0320 0.2880 0.0076 0.2247 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999710 :SUM : SUM OF EIGENVALUES = -23.877589721 :XSUM : SUM OF EIGENVALUES = -29.933976016 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.731121306 Phidc= 584.867025156 Eimp-TrlogGimp= -273.045649459 Tr(Sigma*G)/2-Phidc= -306.13590385 = 70.3248812091 sum_i Sigma_oo(i)*n(i)/2= 283.837406455 *n/2= 286.226193926 :EORB -22.5005758932 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489797561 Ry :2S 001: 2S -71.169109339 Ry :2PP001: 2P* -61.953546750 Ry :2P 001: 2P -60.668376472 Ry :3S 001: 3S -7.201453364 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656052838 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859539 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734416 0.000000 19932.495282 19938.229698 :RTO002: 2 14.933586 0.000000 304.071127 319.004713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8370791 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2532951 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9077278 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99810 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8438812 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2484576 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9076612 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0062547 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000541 :DIS : CHARGE DISTANCE ( 0.0062547 for atom 1 spin 1) 0.0031544 :BIG check (qbig,qrms,qtot) 0.208D-02 0.313D-02 0.315D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.620355095811229E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13418 DISTAN 0.195D-01 % :CHARG: CLM CHARGE TOTAL 2.90877 DISTAN 0.331D-01 % :REDuction and DMIX in Broyd: 1.0937 0.2000 :INFO : Dynamic rescale 0.266D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 203 :INFO : Bounds 0.463D-01 0.200D+00 0.681D+01 0.463D-01 :DIRM : MEMORY 8/8 RESCALE 2.657 RED 1.183 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.463D-01 0.147D-01 :DIRP : |BROYD|= 0.682D-03 |PRATT|= 0.553D-03 ANGLE= 6.2 DEGREES :DIRB : |BROYD|= 0.158D-02 |PRATT|= 0.205D-02 ANGLE= 48.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8436432 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2486332 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9077236 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45398713 ------- NiO.scf0 -------- --------- :ITE224:224. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35853E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54990E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582515E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582515E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4658740E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4658740E-03 :DEN : DENSITY INTEGRAL = -1366.46335843 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44610 -2.44610 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54140 -2.44610 -1.09531 v5,v5c,v5x -3.54140 -2.44610 -1.09531 :VZERY:v0,v0c,v0x -0.81952 0.00000 -0.81952 v5,v5c,v5x -0.81952 0.00000 -0.81952 :VZERX:v0,v0c,v0x -0.81952 0.00000 -0.81952 v5,v5c,v5x -0.81952 0.00000 -0.81952 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3012 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.2509 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 131 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)= -0.8145 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 184 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2874347 -4.2874347 -4.2874347 -0.9360651 0.2666997 :EIG00006: 0.2666997 0.2666997 0.2855040 0.2855040 0.3464399 :EIG00011: 0.3464399 0.3464399 0.6245239 1.8046588 1.9099966 :EIG00016: 1.9099966 1.9099966 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254886 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7570 0.0301 0.0000 0.0000 0.0000 2.1127 5.6443 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: 0.0378 -0.6371 6.0147 -4.2704 0.4177 -0.0901 0.0040 -0.7859 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1990 0.2937 0.2090 0.3113 7.3393 0.2087 0.0261 0.2934 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907761 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1288 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6705 -0.8413 0.0542 -0.1173 0.0009 -2.3717 0.0009 -1.2691 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3445 4.0746 0.3149 0.0320 0.2880 0.0076 0.2247 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999636 :SUM : SUM OF EIGENVALUES = -23.877386740 :XSUM : SUM OF EIGENVALUES = -29.933678969 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.731121306 Phidc= 584.867025156 Eimp-TrlogGimp= -273.045649459 Tr(Sigma*G)/2-Phidc= -306.13590385 = 70.3248812091 sum_i Sigma_oo(i)*n(i)/2= 283.837406455 *n/2= 286.226193926 :EORB -22.5005758932 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489730470 Ry :2S 001: 2S -71.169040446 Ry :2PP001: 2P* -61.953477904 Ry :2P 001: 2P -60.668307626 Ry :3S 001: 3S -7.201402761 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656066484 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859532 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734365 0.000000 19932.494613 19938.228978 :RTO002: 2 14.933619 0.000000 304.071106 319.004725 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8371349 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2534811 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9077612 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99838 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8436432 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2486332 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9077236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0062851 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000289 :DIS : CHARGE DISTANCE ( 0.0062851 for atom 1 spin 1) 0.0031570 :BIG check (qbig,qrms,qtot) 0.210D-02 0.314D-02 0.316D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.596009978418536E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13358 DISTAN 0.193D-01 % :CHARG: CLM CHARGE TOTAL 2.90878 DISTAN 0.331D-01 % :REDuction and DMIX in Broyd: 1.0937 0.2000 :INFO : Dynamic rescale 0.275D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 204 :INFO : Bounds 0.463D-01 0.200D+00 0.117D+02 0.463D-01 :DIRM : MEMORY 8/8 RESCALE 2.748 RED 1.000 PRED 0.015 NEXT 0.009 :INFO : DMIXM and Projections 0.463D-01 0.854D-02 :DIRP : |BROYD|= 0.267D-02 |PRATT|= 0.568D-03 ANGLE= 7.7 DEGREES :DIRB : |BROYD|= 0.671D-02 |PRATT|= 0.205D-02 ANGLE= 47.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8426999 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2494071 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9078930 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45398770 ------- NiO.scf0 -------- --------- :ITE225:225. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35834E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54962E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582158E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582158E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4656584E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4656584E-03 :DEN : DENSITY INTEGRAL = -1366.46879244 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44485 -2.44485 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53992 -2.44485 -1.09507 v5,v5c,v5x -3.53992 -2.44485 -1.09507 :VZERY:v0,v0c,v0x -0.81939 0.00000 -0.81939 v5,v5c,v5x -0.81939 0.00000 -0.81939 :VZERX:v0,v0c,v0x -0.81939 0.00000 -0.81939 v5,v5c,v5x -0.81939 0.00000 -0.81939 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3009 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.2511 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 131 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)= -0.8147 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2871717 -4.2871717 -4.2871717 -0.9362554 0.2668743 :EIG00006: 0.2668743 0.2668743 0.2856875 0.2856875 0.3462514 :EIG00011: 0.3462514 0.3462514 0.6243717 1.8044445 1.9098709 :EIG00016: 1.9098709 1.9098709 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.253920 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7561 0.0301 0.0000 0.0000 0.0000 2.1121 5.6440 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: 0.0378 -0.6375 6.0147 -4.2701 0.4177 -0.0902 0.0040 -0.7861 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1990 0.2939 0.2090 0.3115 7.3383 0.2087 0.0261 0.2935 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907944 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1290 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6706 -0.8415 0.0542 -0.1175 0.0009 -2.3721 0.0009 -1.2688 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3446 4.0748 0.3150 0.0321 0.2880 0.0076 0.2246 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999141 :SUM : SUM OF EIGENVALUES = -23.875871762 :XSUM : SUM OF EIGENVALUES = -29.931237082 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.731121306 Phidc= 584.867025156 Eimp-TrlogGimp= -273.045649459 Tr(Sigma*G)/2-Phidc= -306.13590385 = 70.3248812091 sum_i Sigma_oo(i)*n(i)/2= 283.837406455 *n/2= 286.226193926 :EORB -22.5005758932 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489396128 Ry :2S 001: 2S -71.168686832 Ry :2PP001: 2P* -61.953125928 Ry :2P 001: 2P -60.667955503 Ry :3S 001: 3S -7.201125145 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656171952 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859503 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733685 0.000000 19932.491775 19938.225460 :RTO002: 2 14.933606 0.000000 304.071033 319.004639 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8373314 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2525155 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079442 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99779 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8426999 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2494071 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9078930 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039349 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000460 :DIS : CHARGE DISTANCE ( 0.0039349 for atom 1 spin 1) 0.0019904 :BIG check (qbig,qrms,qtot) 0.131D-02 0.197D-02 0.199D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.735021452050989E-008 2 :PLANE: INTERSTITIAL TOTAL 4.13132 DISTAN 0.126D-01 % :CHARG: CLM CHARGE TOTAL 2.90881 DISTAN 0.210D-01 % :REDuction and DMIX in Broyd: 1.0960 0.2000 :INFO : Dynamic rescale 0.282D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 205 :INFO : Bounds 0.729D-01 0.200D+00 0.431D+01 0.729D-01 :DIRM : MEMORY 8/8 RESCALE 2.822 RED 0.636 PRED 0.009 NEXT 0.023 :INFO : DMIXM and Projections 0.729D-01 0.232D-01 :DIRP : |BROYD|= 0.131D-02 |PRATT|= 0.596D-03 ANGLE= 170.9 DEGREES :DIRB : |BROYD|= 0.336D-02 |PRATT|= 0.206D-02 ANGLE= 134.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8431614 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2490262 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9078124 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45407408 ------- NiO.scf0 -------- --------- :ITE226:226. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35843E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54976E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582316E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582316E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4657567E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4657567E-03 :DEN : DENSITY INTEGRAL = -1366.46587600 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44545 -2.44545 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54064 -2.44545 -1.09519 v5,v5c,v5x -3.54064 -2.44545 -1.09519 :VZERY:v0,v0c,v0x -0.81945 0.00000 -0.81945 v5,v5c,v5x -0.81945 0.00000 -0.81945 :VZERX:v0,v0c,v0x -0.81945 0.00000 -0.81945 v5,v5c,v5x -0.81945 0.00000 -0.81945 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3011 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2510 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 129 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)= -0.8146 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2873073 -4.2873073 -4.2873073 -0.9361659 0.2667830 :EIG00006: 0.2667830 0.2667830 0.2855919 0.2855919 0.3463393 :EIG00011: 0.3463393 0.3463393 0.6244431 1.8045479 1.9099299 :EIG00016: 1.9099299 1.9099299 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254374 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7565 0.0301 0.0000 0.0000 0.0000 2.1124 5.6441 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: 0.0378 -0.6373 6.0147 -4.2703 0.4177 -0.0902 0.0040 -0.7860 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1990 0.2938 0.2090 0.3114 7.3388 0.2087 0.0261 0.2934 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907848 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1289 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6705 -0.8414 0.0542 -0.1174 0.0009 -2.3720 0.0009 -1.2690 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3446 4.0747 0.3150 0.0321 0.2880 0.0076 0.2246 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999403 :SUM : SUM OF EIGENVALUES = -23.876725976 :XSUM : SUM OF EIGENVALUES = -29.932630771 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.731121306 Phidc= 584.867025156 Eimp-TrlogGimp= -273.045649459 Tr(Sigma*G)/2-Phidc= -306.13590385 = 70.3248812091 sum_i Sigma_oo(i)*n(i)/2= 283.837406455 *n/2= 286.226193926 :EORB -22.5005758932 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489568197 Ry :2S 001: 2S -71.168869381 Ry :2PP001: 2P* -61.953307614 Ry :2P 001: 2P -60.668137266 Ry :3S 001: 3S -7.201268124 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656135029 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859518 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734000 0.000000 19932.493215 19938.227215 :RTO002: 2 14.933495 0.000000 304.071085 319.004580 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8372294 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2529695 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9078478 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99805 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8431614 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2490262 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9078124 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0050603 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000310 :DIS : CHARGE DISTANCE ( 0.0050603 for atom 1 spin 1) 0.0025457 :BIG check (qbig,qrms,qtot) 0.169D-02 0.253D-02 0.255D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.053064705450821E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13239 DISTAN 0.157D-01 % :CHARG: CLM CHARGE TOTAL 2.90880 DISTAN 0.268D-01 % :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.314D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 206 :INFO : Bounds 0.572D-01 0.200D+00 0.187D+01 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 3.142 RED 1.274 PRED 0.023 NEXT 0.053 :INFO : DMIXM and Projections 0.572D-01 0.534D-01 :DIRP : |BROYD|= 0.877D-02 |PRATT|= 0.651D-03 ANGLE= 8.0 DEGREES :DIRB : |BROYD|= 0.192D-01 |PRATT|= 0.208D-02 ANGLE= 46.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8404882 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2512043 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083075 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45402362 ------- NiO.scf0 -------- --------- :ITE227:227. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35787E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54895E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581416E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581416E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4655720E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4655720E-03 :DEN : DENSITY INTEGRAL = -1366.48053712 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44192 -2.44192 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53641 -2.44192 -1.09449 v5,v5c,v5x -3.53641 -2.44192 -1.09449 :VZERY:v0,v0c,v0x -0.81908 0.00000 -0.81908 v5,v5c,v5x -0.81908 0.00000 -0.81908 :VZERX:v0,v0c,v0x -0.81908 0.00000 -0.81908 v5,v5c,v5x -0.81908 0.00000 -0.81908 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3003 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2515 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 130 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)= -0.8152 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2865906 -4.2865906 -4.2865906 -0.9367000 0.2672541 :EIG00006: 0.2672541 0.2672541 0.2860888 0.2860888 0.3458122 :EIG00011: 0.3458122 0.3458122 0.6240098 1.8039356 1.9095676 :EIG00016: 1.9095676 1.9095676 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.251977 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7542 0.0301 0.0000 0.0000 0.0000 2.1107 5.6435 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: 0.0377 -0.6384 6.0147 -4.2696 0.4179 -0.0905 0.0040 -0.7866 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1990 0.2942 0.2090 0.3119 7.3364 0.2086 0.0261 0.2938 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908337 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1293 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6706 -0.8420 0.0541 -0.1181 0.0009 -2.3712 0.0009 -1.2683 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0638 0.3449 4.0753 0.3154 0.0321 0.2880 0.0076 0.2245 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.998072 :SUM : SUM OF EIGENVALUES = -23.872732542 :XSUM : SUM OF EIGENVALUES = -29.926235600 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.731121306 Phidc= 584.867025156 Eimp-TrlogGimp= -273.045649459 Tr(Sigma*G)/2-Phidc= -306.13590385 = 70.3248812091 sum_i Sigma_oo(i)*n(i)/2= 283.837406455 *n/2= 286.226193926 :EORB -22.5005758932 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488662264 Ry :2S 001: 2S -71.167906567 Ry :2PP001: 2P* -61.952349849 Ry :2P 001: 2P -60.667179044 Ry :3S 001: 3S -7.200510765 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656411211 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859436 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732197 0.000000 19932.485474 19938.217671 :RTO002: 2 14.933361 0.000000 304.070850 319.004211 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8377913 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2505715 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083366 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99670 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8404882 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2512043 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083075 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011212 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001223 :DIS : CHARGE DISTANCE ( 0.0011212 for atom 1 spin 1) 0.0006218 :BIG check (qbig,qrms,qtot) 0.374D-03 0.564D-03 0.622D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.677498982277415E-009 2 :PLANE: INTERSTITIAL TOTAL 4.12591 DISTAN 0.251D-02 % :CHARG: CLM CHARGE TOTAL 2.90888 DISTAN 0.535D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.316D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 207 :INFO : Bounds 0.114D+00 0.200D+00 0.289D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 3.159 RED 0.196 PRED 0.053 NEXT 0.347 :INFO : DMIXM and Projections 0.114D+00 0.347D+00 :DIRP : |BROYD|= 0.947D-03 |PRATT|= 0.209D-03 ANGLE= 8.9 DEGREES :DIRB : |BROYD|= 0.220D-02 |PRATT|= 0.814D-03 ANGLE= 62.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8407885 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2509467 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082648 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45424304 ------- NiO.scf0 -------- --------- :ITE228:228. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35793E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54905E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581554E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581554E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4655978E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4655978E-03 :DEN : DENSITY INTEGRAL = -1366.47813132 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44231 -2.44231 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53687 -2.44231 -1.09457 v5,v5c,v5x -3.53687 -2.44231 -1.09457 :VZERY:v0,v0c,v0x -0.81912 0.00000 -0.81912 v5,v5c,v5x -0.81912 0.00000 -0.81912 :VZERX:v0,v0c,v0x -0.81912 0.00000 -0.81912 v5,v5c,v5x -0.81912 0.00000 -0.81912 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3004 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.2515 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 129 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)= -0.8151 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2866943 -4.2866943 -4.2866943 -0.9366397 0.2671827 :EIG00006: 0.2671827 0.2671827 0.2860138 0.2860138 0.3458719 :EIG00011: 0.3458719 0.3458719 0.6240560 1.8040030 1.9096036 :EIG00016: 1.9096036 1.9096036 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.248794 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7510 0.0301 0.0000 0.0000 0.0000 2.1076 5.6435 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: 0.0355 -0.6771 6.0145 -4.2698 0.4329 -0.0883 0.0039 -0.7947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2012 0.2992 0.2092 0.3149 7.3182 0.2063 0.0261 0.2979 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908428 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1295 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6704 -0.8420 0.0431 -0.1409 0.0009 -2.3694 0.0009 -1.2536 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0639 0.3473 4.0864 0.3185 0.0321 0.2845 0.0076 0.2241 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.994952 :SUM : SUM OF EIGENVALUES = -23.874406954 :XSUM : SUM OF EIGENVALUES = -29.933493966 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.701285684 Phidc= 584.654271946 Eimp-TrlogGimp= -272.760608935 Tr(Sigma*G)/2-Phidc= -305.952986262 = 70.3217474779 sum_i Sigma_oo(i)*n(i)/2= 283.810310547 *n/2= 286.109325495 :EORB -22.4871316972 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488808279 Ry :2S 001: 2S -71.168053082 Ry :2PP001: 2P* -61.952496743 Ry :2P 001: 2P -60.667325894 Ry :3S 001: 3S -7.200619925 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656386847 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859447 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732396 0.000000 19932.486745 19938.219140 :RTO002: 2 14.932669 0.000000 304.070892 319.003561 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8376669 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2473885 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9084275 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99348 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8407885 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2509467 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082648 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0049189 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001780 :DIS : CHARGE DISTANCE ( 0.0049189 for atom 1 spin 1) 0.0025484 :BIG check (qbig,qrms,qtot) 0.164D-02 0.246D-02 0.255D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.647328990307539E-008 2 :PLANE: INTERSTITIAL TOTAL 4.12660 DISTAN 0.134D-01 % :CHARG: CLM CHARGE TOTAL 2.90887 DISTAN 0.253D-01 % :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.315D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 208 :INFO : Bounds 0.572D-01 0.200D+00 0.160D+01 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 3.146 RED 4.763 PRED 0.347 NEXT 0.062 :INFO : DMIXM and Projections 0.572D-01 0.625D-01 :DIRP : |BROYD|= 0.343D-03 |PRATT|= 0.555D-03 ANGLE= 161.9 DEGREES :DIRB : |BROYD|= 0.921D-03 |PRATT|= 0.194D-02 ANGLE= 123.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8406727 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2510637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082637 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44170330 ------- NiO.scf0 -------- --------- :ITE229:229. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35791E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54901E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581502E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581502E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4656404E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4656404E-03 :DEN : DENSITY INTEGRAL = -1366.47948154 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44216 -2.44216 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53670 -2.44216 -1.09454 v5,v5c,v5x -3.53670 -2.44216 -1.09454 :VZERY:v0,v0c,v0x -0.81910 0.00000 -0.81910 v5,v5c,v5x -0.81910 0.00000 -0.81910 :VZERX:v0,v0c,v0x -0.81910 0.00000 -0.81910 v5,v5c,v5x -0.81910 0.00000 -0.81910 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3004 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2515 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 127 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)= -0.8152 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2866368 -4.2866368 -4.2866368 -0.9366672 0.2672246 :EIG00006: 0.2672246 0.2672246 0.2860576 0.2860576 0.3458435 :EIG00011: 0.3458435 0.3458435 0.6240387 1.8039784 1.9095927 :EIG00016: 1.9095927 1.9095927 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.248797 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7510 0.0301 0.0000 0.0000 0.0000 2.1075 5.6436 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: 0.0355 -0.6772 6.0145 -4.2698 0.4329 -0.0883 0.0039 -0.7948 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2012 0.2992 0.2092 0.3150 7.3182 0.2063 0.0261 0.2980 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908481 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1296 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6704 -0.8420 0.0431 -0.1409 0.0009 -2.3692 0.0009 -1.2536 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0639 0.3473 4.0864 0.3186 0.0321 0.2845 0.0076 0.2241 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.994834 :SUM : SUM OF EIGENVALUES = -23.873944651 :XSUM : SUM OF EIGENVALUES = -29.932713617 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.701285684 Phidc= 584.654271946 Eimp-TrlogGimp= -272.760608935 Tr(Sigma*G)/2-Phidc= -305.952986262 = 70.3217474779 sum_i Sigma_oo(i)*n(i)/2= 283.810310547 *n/2= 286.109325495 :EORB -22.4871316972 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488732466 Ry :2S 001: 2S -71.167975649 Ry :2PP001: 2P* -61.952419294 Ry :2P 001: 2P -60.667248450 Ry :3S 001: 3S -7.200559802 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656402927 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859442 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732212 0.000000 19932.486160 19938.218372 :RTO002: 2 14.932741 0.000000 304.070871 319.003612 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8376911 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2473910 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9084811 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99356 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8406727 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2510637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082637 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0050980 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002124 :DIS : CHARGE DISTANCE ( 0.0050980 for atom 1 spin 1) 0.0026552 :BIG check (qbig,qrms,qtot) 0.170D-02 0.255D-02 0.266D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.902948556958918E-008 2 :PLANE: INTERSTITIAL TOTAL 4.12636 DISTAN 0.136D-01 % :CHARG: CLM CHARGE TOTAL 2.90887 DISTAN 0.261D-01 % :REDuction and DMIX in Broyd: 1.0947 0.2000 :INFO : Dynamic rescale 0.316D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 209 :INFO : Bounds 0.554D-01 0.200D+00 0.222D+01 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 3.161 RED 1.032 PRED 0.062 NEXT 0.045 :INFO : DMIXM and Projections 0.554D-01 0.450D-01 :DIRP : |BROYD|= 0.625D-03 |PRATT|= 0.549D-03 ANGLE= 17.4 DEGREES :DIRB : |BROYD|= 0.164D-02 |PRATT|= 0.194D-02 ANGLE= 51.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8408887 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2508477 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082636 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44173196 ------- NiO.scf0 -------- --------- :ITE230:230. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35795E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54908E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581617E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581617E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4655050E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4655050E-03 :DEN : DENSITY INTEGRAL = -1366.47669243 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44244 -2.44244 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53702 -2.44244 -1.09459 v5,v5c,v5x -3.53702 -2.44244 -1.09459 :VZERY:v0,v0c,v0x -0.81913 0.00000 -0.81913 v5,v5c,v5x -0.81913 0.00000 -0.81913 :VZERX:v0,v0c,v0x -0.81913 0.00000 -0.81913 v5,v5c,v5x -0.81913 0.00000 -0.81913 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3005 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.2514 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 134 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)= -0.8151 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2867493 -4.2867493 -4.2867493 -0.9366200 0.2671426 :EIG00006: 0.2671426 0.2671426 0.2859713 0.2859713 0.3458914 :EIG00011: 0.3458914 0.3458914 0.6240686 1.8040245 1.9096116 :EIG00016: 1.9096116 1.9096116 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.249126 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7514 0.0301 0.0000 0.0000 0.0000 2.1077 5.6436 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: 0.0355 -0.6771 6.0145 -4.2699 0.4329 -0.0883 0.0039 -0.7947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2012 0.2991 0.2092 0.3149 7.3185 0.2063 0.0261 0.2979 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908398 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1295 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6704 -0.8420 0.0431 -0.1409 0.0009 -2.3694 0.0009 -1.2537 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0639 0.3472 4.0864 0.3185 0.0321 0.2845 0.0076 0.2241 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.995077 :SUM : SUM OF EIGENVALUES = -23.874892667 :XSUM : SUM OF EIGENVALUES = -29.934325734 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.701285684 Phidc= 584.654271946 Eimp-TrlogGimp= -272.760608935 Tr(Sigma*G)/2-Phidc= -305.952986262 = 70.3217474779 sum_i Sigma_oo(i)*n(i)/2= 283.810310547 *n/2= 286.109325495 :EORB -22.4871316972 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488888817 Ry :2S 001: 2S -71.168132436 Ry :2PP001: 2P* -61.952576556 Ry :2P 001: 2P -60.667405656 Ry :3S 001: 3S -7.200677440 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656387551 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859451 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732522 0.000000 19932.487420 19938.219942 :RTO002: 2 14.932619 0.000000 304.070924 319.003543 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8376386 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2477205 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083979 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99376 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8408887 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2508477 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082636 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0042893 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001717 :DIS : CHARGE DISTANCE ( 0.0042893 for atom 1 spin 1) 0.0022305 :BIG check (qbig,qrms,qtot) 0.143D-02 0.215D-02 0.223D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.075072630249757E-008 2 :PLANE: INTERSTITIAL TOTAL 4.12680 DISTAN 0.119D-01 % :CHARG: CLM CHARGE TOTAL 2.90887 DISTAN 0.222D-01 % :REDuction and DMIX in Broyd: 1.0955 0.2000 :INFO : Dynamic rescale 0.318D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 210 :INFO : Bounds 0.650D-01 0.200D+00 0.209D+01 0.650D-01 :DIRM : MEMORY 8/8 RESCALE 3.175 RED 0.853 PRED 0.045 NEXT 0.048 :INFO : DMIXM and Projections 0.650D-01 0.478D-01 :DIRP : |BROYD|= 0.625D-03 |PRATT|= 0.568D-03 ANGLE= 163.5 DEGREES :DIRB : |BROYD|= 0.164D-02 |PRATT|= 0.194D-02 ANGLE= 96.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8407172 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2509720 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083108 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44166502 ------- NiO.scf0 -------- --------- :ITE231:231. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35791E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54903E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581606E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581606E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4652639E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4652639E-03 :DEN : DENSITY INTEGRAL = -1366.47651915 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44221 -2.44221 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53674 -2.44221 -1.09454 v5,v5c,v5x -3.53674 -2.44221 -1.09454 :VZERY:v0,v0c,v0x -0.81911 0.00000 -0.81911 v5,v5c,v5x -0.81911 0.00000 -0.81911 :VZERX:v0,v0c,v0x -0.81911 0.00000 -0.81911 v5,v5c,v5x -0.81911 0.00000 -0.81911 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3005 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2514 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 131 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)= -0.8151 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 176 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2867347 -4.2867347 -4.2867347 -0.9366581 0.2671482 :EIG00006: 0.2671482 0.2671482 0.2859763 0.2859763 0.3458529 :EIG00011: 0.3458529 0.3458529 0.6240358 1.8039847 1.9095821 :EIG00016: 1.9095821 1.9095821 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.248788 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7510 0.0301 0.0000 0.0000 0.0000 2.1076 5.6434 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: 0.0355 -0.6771 6.0145 -4.2699 0.4328 -0.0883 0.0039 -0.7947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2012 0.2991 0.2092 0.3149 7.3182 0.2062 0.0261 0.2979 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908428 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1295 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6704 -0.8420 0.0431 -0.1409 0.0009 -2.3693 0.0009 -1.2537 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0639 0.3472 4.0864 0.3185 0.0321 0.2845 0.0076 0.2240 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.995071 :SUM : SUM OF EIGENVALUES = -23.875043686 :XSUM : SUM OF EIGENVALUES = -29.934626989 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.701285684 Phidc= 584.654271946 Eimp-TrlogGimp= -272.760608935 Tr(Sigma*G)/2-Phidc= -305.952986262 = 70.3217474779 sum_i Sigma_oo(i)*n(i)/2= 283.810310547 *n/2= 286.109325495 :EORB -22.4871316972 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488892402 Ry :2S 001: 2S -71.168124787 Ry :2PP001: 2P* -61.952570520 Ry :2P 001: 2P -60.667399458 Ry :3S 001: 3S -7.200661480 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656430486 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859448 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732418 0.000000 19932.487498 19938.219916 :RTO002: 2 14.932647 0.000000 304.070948 319.003595 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8376591 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2473826 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9084276 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99347 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8407172 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2509720 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083108 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0048283 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001774 :DIS : CHARGE DISTANCE ( 0.0048283 for atom 1 spin 1) 0.0025029 :BIG check (qbig,qrms,qtot) 0.161D-02 0.242D-02 0.250D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.253647039476339E-008 2 :PLANE: INTERSTITIAL TOTAL 4.12635 DISTAN 0.139D-01 % :CHARG: CLM CHARGE TOTAL 2.90888 DISTAN 0.248D-01 % :REDuction and DMIX in Broyd: 1.0950 0.2000 :INFO : Dynamic rescale 0.318D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 211 :INFO : Bounds 0.580D-01 0.200D+00 0.690D+01 0.580D-01 :DIRM : MEMORY 8/8 RESCALE 3.177 RED 1.120 PRED 0.048 NEXT 0.014 :INFO : DMIXM and Projections 0.580D-01 0.145D-01 :DIRP : |BROYD|= 0.161D-02 |PRATT|= 0.591D-03 ANGLE= 11.6 DEGREES :DIRB : |BROYD|= 0.303D-02 |PRATT|= 0.194D-02 ANGLE= 56.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8411879 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2505995 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082126 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44165172 ------- NiO.scf0 -------- --------- :ITE232:232. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35802E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54917E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581790E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581790E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4649840E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4649840E-03 :DEN : DENSITY INTEGRAL = -1366.47398417 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44284 -2.44284 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53750 -2.44284 -1.09466 v5,v5c,v5x -3.53750 -2.44284 -1.09466 :VZERY:v0,v0c,v0x -0.81917 0.00000 -0.81917 v5,v5c,v5x -0.81917 0.00000 -0.81917 :VZERX:v0,v0c,v0x -0.81917 0.00000 -0.81917 v5,v5c,v5x -0.81917 0.00000 -0.81917 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3006 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2513 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 132 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)= -0.8151 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2868527 -4.2868527 -4.2868527 -0.9365695 0.2670732 :EIG00006: 0.2670732 0.2670732 0.2858948 0.2858948 0.3459384 :EIG00011: 0.3459384 0.3459384 0.6241123 1.8040970 1.9096486 :EIG00016: 1.9096486 1.9096486 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.249355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7516 0.0301 0.0000 0.0000 0.0000 2.1080 5.6436 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: 0.0355 -0.6770 6.0145 -4.2700 0.4328 -0.0883 0.0039 -0.7947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2012 0.2990 0.2092 0.3148 7.3187 0.2063 0.0261 0.2978 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908408 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1295 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6705 -0.8419 0.0432 -0.1408 0.0009 -2.3701 0.0009 -1.2537 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0639 0.3472 4.0863 0.3184 0.0321 0.2845 0.0076 0.2241 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.995294 :SUM : SUM OF EIGENVALUES = -23.875679648 :XSUM : SUM OF EIGENVALUES = -29.935640581 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.701285684 Phidc= 584.654271946 Eimp-TrlogGimp= -272.760608935 Tr(Sigma*G)/2-Phidc= -305.952986262 = 70.3217474779 sum_i Sigma_oo(i)*n(i)/2= 283.810310547 *n/2= 286.109325495 :EORB -22.4871316972 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489055477 Ry :2S 001: 2S -71.168292628 Ry :2PP001: 2P* -61.952738218 Ry :2P 001: 2P -60.667567161 Ry :3S 001: 3S -7.200786583 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656401809 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859462 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732641 0.000000 19932.489010 19938.221651 :RTO002: 2 14.933107 0.000000 304.071011 319.004118 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8375501 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2479491 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9084080 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99391 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8411879 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2505995 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082126 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035617 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002652 :DIS : CHARGE DISTANCE ( 0.0035617 for atom 1 spin 1) 0.0019135 :BIG check (qbig,qrms,qtot) 0.119D-02 0.179D-02 0.191D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.194311213423334E-008 2 :PLANE: INTERSTITIAL TOTAL 4.12753 DISTAN 0.992D-02 % :CHARG: CLM CHARGE TOTAL 2.90886 DISTAN 0.187D-01 % :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.320D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 212 :INFO : Bounds 0.773D-01 0.200D+00 0.374D+01 0.773D-01 :DIRM : MEMORY 8/8 RESCALE 3.196 RED 0.750 PRED 0.014 NEXT 0.027 :INFO : DMIXM and Projections 0.773D-01 0.267D-01 :DIRP : |BROYD|= 0.297D-03 |PRATT|= 0.565D-03 ANGLE= 165.3 DEGREES :DIRB : |BROYD|= 0.692D-03 |PRATT|= 0.194D-02 ANGLE= 105.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8410982 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2506637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082381 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44161359 ------- NiO.scf0 -------- --------- :ITE233:233. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35800E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54914E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581764E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581764E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4649036E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4649036E-03 :DEN : DENSITY INTEGRAL = -1366.47428568 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44273 -2.44273 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53736 -2.44273 -1.09464 v5,v5c,v5x -3.53736 -2.44273 -1.09464 :VZERY:v0,v0c,v0x -0.81916 0.00000 -0.81916 v5,v5c,v5x -0.81916 0.00000 -0.81916 :VZERX:v0,v0c,v0x -0.81916 0.00000 -0.81916 v5,v5c,v5x -0.81916 0.00000 -0.81916 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3006 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.2513 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 130 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)= -0.8151 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2868366 -4.2868366 -4.2868366 -0.9365846 0.2670828 :EIG00006: 0.2670828 0.2670828 0.2859048 0.2859048 0.3459241 :EIG00011: 0.3459241 0.3459241 0.6240983 1.8040768 1.9096356 :EIG00016: 1.9096356 1.9096356 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.249272 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7515 0.0301 0.0000 0.0000 0.0000 2.1079 5.6436 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: 0.0355 -0.6770 6.0145 -4.2700 0.4328 -0.0883 0.0039 -0.7947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2012 0.2990 0.2092 0.3148 7.3187 0.2063 0.0261 0.2979 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908392 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1295 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6704 -0.8419 0.0431 -0.1408 0.0009 -2.3701 0.0009 -1.2537 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0639 0.3472 4.0863 0.3184 0.0321 0.2844 0.0076 0.2241 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.995268 :SUM : SUM OF EIGENVALUES = -23.875619292 :XSUM : SUM OF EIGENVALUES = -29.935554249 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.701285684 Phidc= 584.654271946 Eimp-TrlogGimp= -272.760608935 Tr(Sigma*G)/2-Phidc= -305.952986262 = 70.3217474779 sum_i Sigma_oo(i)*n(i)/2= 283.810310547 *n/2= 286.109325495 :EORB -22.4871316972 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489035609 Ry :2S 001: 2S -71.168270631 Ry :2PP001: 2P* -61.952716445 Ry :2P 001: 2P -60.667545367 Ry :3S 001: 3S -7.200769288 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656406834 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859460 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732626 0.000000 19932.488819 19938.221445 :RTO002: 2 14.932873 0.000000 304.071006 319.003879 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8375705 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2478665 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083925 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99383 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8410982 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2506637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082381 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037316 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002278 :DIS : CHARGE DISTANCE ( 0.0037316 for atom 1 spin 1) 0.0019797 :BIG check (qbig,qrms,qtot) 0.124D-02 0.187D-02 0.198D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.819846565251289E-008 2 :PLANE: INTERSTITIAL TOTAL 4.12731 DISTAN 0.106D-01 % :CHARG: CLM CHARGE TOTAL 2.90887 DISTAN 0.194D-01 % :REDuction and DMIX in Broyd: 1.0960 0.2000 :INFO : Dynamic rescale 0.321D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 213 :INFO : Bounds 0.741D-01 0.200D+00 0.895D+01 0.741D-01 :DIRM : MEMORY 8/8 RESCALE 3.208 RED 1.044 PRED 0.027 NEXT 0.011 :INFO : DMIXM and Projections 0.741D-01 0.112D-01 :DIRP : |BROYD|= 0.388D-03 |PRATT|= 0.582D-03 ANGLE= 14.1 DEGREES :DIRB : |BROYD|= 0.109D-02 |PRATT|= 0.194D-02 ANGLE= 75.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8411526 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2506323 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082151 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44161575 ------- NiO.scf0 -------- --------- :ITE234:234. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35801E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54916E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581778E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581778E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4643657E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4643657E-03 :DEN : DENSITY INTEGRAL = -1366.47513752 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44283 -2.44283 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53749 -2.44283 -1.09466 v5,v5c,v5x -3.53749 -2.44283 -1.09466 :VZERY:v0,v0c,v0x -0.81917 0.00000 -0.81917 v5,v5c,v5x -0.81917 0.00000 -0.81917 :VZERX:v0,v0c,v0x -0.81917 0.00000 -0.81917 v5,v5c,v5x -0.81917 0.00000 -0.81917 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3006 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2514 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 133 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)= -0.8151 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2868141 -4.2868141 -4.2868141 -0.9365688 0.2671047 :EIG00006: 0.2671047 0.2671047 0.2859244 0.2859244 0.3459393 :EIG00011: 0.3459393 0.3459393 0.6241168 1.8040994 1.9096552 :EIG00016: 1.9096552 1.9096552 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.249150 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7514 0.0301 0.0000 0.0000 0.0000 2.1079 5.6435 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: 0.0355 -0.6770 6.0145 -4.2699 0.4328 -0.0882 0.0039 -0.7947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2012 0.2991 0.2092 0.3148 7.3185 0.2063 0.0261 0.2979 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908405 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1295 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6705 -0.8419 0.0431 -0.1408 0.0009 -2.3701 0.0009 -1.2537 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0639 0.3472 4.0863 0.3185 0.0321 0.2845 0.0076 0.2241 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.995201 :SUM : SUM OF EIGENVALUES = -23.875213849 :XSUM : SUM OF EIGENVALUES = -29.934832097 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.701285684 Phidc= 584.654271946 Eimp-TrlogGimp= -272.760608935 Tr(Sigma*G)/2-Phidc= -305.952986262 = 70.3217474779 sum_i Sigma_oo(i)*n(i)/2= 283.810310547 *n/2= 286.109325495 :EORB -22.4871316972 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489000748 Ry :2S 001: 2S -71.168238414 Ry :2PP001: 2P* -61.952683680 Ry :2P 001: 2P -60.667512656 Ry :3S 001: 3S -7.200746457 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656388740 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859460 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732607 0.000000 19932.488593 19938.221200 :RTO002: 2 14.933036 0.000000 304.071007 319.004042 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8375669 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2477443 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9084053 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99372 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8411526 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2506323 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082151 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039273 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002353 :DIS : CHARGE DISTANCE ( 0.0039273 for atom 1 spin 1) 0.0020813 :BIG check (qbig,qrms,qtot) 0.131D-02 0.197D-02 0.208D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.731742189908642E-008 2 :PLANE: INTERSTITIAL TOTAL 4.12758 DISTAN 0.105D-01 % :CHARG: CLM CHARGE TOTAL 2.90887 DISTAN 0.202D-01 % :REDuction and DMIX in Broyd: 1.0958 0.2000 :INFO : Dynamic rescale 0.323D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 214 :INFO : Bounds 0.716D-01 0.200D+00 0.769D+01 0.716D-01 :DIRM : MEMORY 8/8 RESCALE 3.234 RED 1.036 PRED 0.011 NEXT 0.013 :INFO : DMIXM and Projections 0.716D-01 0.130D-01 :DIRP : |BROYD|= 0.290D-03 |PRATT|= 0.562D-03 ANGLE= 16.3 DEGREES :DIRB : |BROYD|= 0.597D-03 |PRATT|= 0.194D-02 ANGLE= 49.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8412279 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2505602 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082119 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44164977 ------- NiO.scf0 -------- --------- :ITE235:235. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35803E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54919E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581819E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581819E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4641213E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4641213E-03 :DEN : DENSITY INTEGRAL = -1366.47456209 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44294 -2.44294 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53762 -2.44294 -1.09468 v5,v5c,v5x -3.53762 -2.44294 -1.09468 :VZERY:v0,v0c,v0x -0.81918 0.00000 -0.81918 v5,v5c,v5x -0.81918 0.00000 -0.81918 :VZERX:v0,v0c,v0x -0.81918 0.00000 -0.81918 v5,v5c,v5x -0.81918 0.00000 -0.81918 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3006 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2513 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 130 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)= -0.8150 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2868412 -4.2868412 -4.2868412 -0.9365501 0.2670865 :EIG00006: 0.2670865 0.2670865 0.2859040 0.2859040 0.3459583 :EIG00011: 0.3459583 0.3459583 0.6241308 1.8041190 1.9096659 :EIG00016: 1.9096659 1.9096659 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.249270 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7515 0.0301 0.0000 0.0000 0.0000 2.1079 5.6436 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: 0.0355 -0.6769 6.0145 -4.2700 0.4328 -0.0882 0.0039 -0.7947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2012 0.2991 0.2092 0.3148 7.3187 0.2063 0.0261 0.2979 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908379 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1294 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6704 -0.8419 0.0431 -0.1408 0.0009 -2.3701 0.0009 -1.2537 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0639 0.3472 4.0863 0.3184 0.0321 0.2845 0.0076 0.2241 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.995256 :SUM : SUM OF EIGENVALUES = -23.875378484 :XSUM : SUM OF EIGENVALUES = -29.935104678 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.701285684 Phidc= 584.654271946 Eimp-TrlogGimp= -272.760608935 Tr(Sigma*G)/2-Phidc= -305.952986262 = 70.3217474779 sum_i Sigma_oo(i)*n(i)/2= 283.810310547 *n/2= 286.109325495 :EORB -22.4871316972 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489036294 Ry :2S 001: 2S -71.168275250 Ry :2PP001: 2P* -61.952720443 Ry :2P 001: 2P -60.667549424 Ry :3S 001: 3S -7.200774869 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656377365 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859462 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732705 0.000000 19932.488885 19938.221590 :RTO002: 2 14.932998 0.000000 304.071022 319.004020 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8375523 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2478642 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083787 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99380 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8412279 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2505602 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082119 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0036957 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002192 :DIS : CHARGE DISTANCE ( 0.0036957 for atom 1 spin 1) 0.0019574 :BIG check (qbig,qrms,qtot) 0.123D-02 0.185D-02 0.196D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.111055664759381E-008 2 :PLANE: INTERSTITIAL TOTAL 4.12779 DISTAN 0.982D-02 % :CHARG: CLM CHARGE TOTAL 2.90887 DISTAN 0.190D-01 % :REDuction and DMIX in Broyd: 1.0961 0.2000 :INFO : Dynamic rescale 0.326D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 215 :INFO : Bounds 0.762D-01 0.200D+00 0.732D+01 0.762D-01 :DIRM : MEMORY 8/8 RESCALE 3.257 RED 0.939 PRED 0.013 NEXT 0.014 :INFO : DMIXM and Projections 0.762D-01 0.137D-01 :DIRP : |BROYD|= 0.369D-03 |PRATT|= 0.562D-03 ANGLE= 166.2 DEGREES :DIRB : |BROYD|= 0.675D-03 |PRATT|= 0.194D-02 ANGLE= 126.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8411215 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2506471 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082315 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44163841 ------- NiO.scf0 -------- --------- :ITE236:236. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35801E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54916E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581772E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581772E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4642233E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4642233E-03 :DEN : DENSITY INTEGRAL = -1366.47524559 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44279 -2.44279 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53745 -2.44279 -1.09465 v5,v5c,v5x -3.53745 -2.44279 -1.09465 :VZERY:v0,v0c,v0x -0.81916 0.00000 -0.81916 v5,v5c,v5x -0.81916 0.00000 -0.81916 :VZERX:v0,v0c,v0x -0.81916 0.00000 -0.81916 v5,v5c,v5x -0.81916 0.00000 -0.81916 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3006 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2514 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 135 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)= -0.8151 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2868108 -4.2868108 -4.2868108 -0.9365703 0.2671064 :EIG00006: 0.2671064 0.2671064 0.2859257 0.2859257 0.3459388 :EIG00011: 0.3459388 0.3459388 0.6241138 1.8040936 1.9096515 :EIG00016: 1.9096515 1.9096515 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.249077 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7513 0.0301 0.0000 0.0000 0.0000 2.1078 5.6435 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: 0.0355 -0.6770 6.0145 -4.2699 0.4328 -0.0882 0.0039 -0.7947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2012 0.2991 0.2092 0.3148 7.3185 0.2063 0.0261 0.2979 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908395 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1295 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6705 -0.8419 0.0431 -0.1408 0.0009 -2.3701 0.0009 -1.2536 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0639 0.3472 4.0863 0.3185 0.0321 0.2845 0.0076 0.2241 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.995195 :SUM : SUM OF EIGENVALUES = -23.875193019 :XSUM : SUM OF EIGENVALUES = -29.934801323 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.701285684 Phidc= 584.654271946 Eimp-TrlogGimp= -272.760608935 Tr(Sigma*G)/2-Phidc= -305.952986262 = 70.3217474779 sum_i Sigma_oo(i)*n(i)/2= 283.810310547 *n/2= 286.109325495 :EORB -22.4871316972 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488993787 Ry :2S 001: 2S -71.168231875 Ry :2PP001: 2P* -61.952677048 Ry :2P 001: 2P -60.667506034 Ry :3S 001: 3S -7.200742786 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656383020 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859459 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732644 0.000000 19932.488499 19938.221143 :RTO002: 2 14.933013 0.000000 304.071005 319.004019 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8375776 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2476714 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083951 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99364 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8411215 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2506471 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082315 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040898 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002067 :DIS : CHARGE DISTANCE ( 0.0040898 for atom 1 spin 1) 0.0021482 :BIG check (qbig,qrms,qtot) 0.136D-02 0.205D-02 0.215D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.077981456768504E-008 2 :PLANE: INTERSTITIAL TOTAL 4.12752 DISTAN 0.109D-01 % :CHARG: CLM CHARGE TOTAL 2.90887 DISTAN 0.209D-01 % :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.324D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 216 :INFO : Bounds 0.692D-01 0.200D+00 0.197D+01 0.692D-01 :DIRM : MEMORY 8/8 RESCALE 3.239 RED 1.102 PRED 0.014 NEXT 0.051 :INFO : DMIXM and Projections 0.692D-01 0.507D-01 :DIRP : |BROYD|= 0.345D-02 |PRATT|= 0.563D-03 ANGLE= 14.9 DEGREES :DIRB : |BROYD|= 0.714D-02 |PRATT|= 0.194D-02 ANGLE= 54.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8419644 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2499042 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9081315 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44165147 ------- NiO.scf0 -------- --------- :ITE237:237. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35820E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54944E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582249E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582249E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4610991E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4610991E-03 :DEN : DENSITY INTEGRAL = -1366.47076707 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44403 -2.44403 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53891 -2.44403 -1.09488 v5,v5c,v5x -3.53891 -2.44403 -1.09488 :VZERY:v0,v0c,v0x -0.81928 0.00000 -0.81928 v5,v5c,v5x -0.81928 0.00000 -0.81928 :VZERX:v0,v0c,v0x -0.81928 0.00000 -0.81928 v5,v5c,v5x -0.81928 0.00000 -0.81928 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3008 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2512 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 128 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)= -0.8148 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 177 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2870372 -4.2870372 -4.2870372 -0.9363740 0.2669665 :EIG00006: 0.2669665 0.2669665 0.2857600 0.2857600 0.3461341 :EIG00011: 0.3461341 0.3461341 0.6242765 1.8043239 1.9097880 :EIG00016: 1.9097880 1.9097880 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.250031 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7522 0.0301 0.0000 0.0000 0.0000 2.1084 5.6438 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: 0.0355 -0.6767 6.0145 -4.2702 0.4328 -0.0881 0.0039 -0.7945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2013 0.2989 0.2092 0.3147 7.3194 0.2063 0.0261 0.2978 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908196 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1293 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6704 -0.8417 0.0432 -0.1406 0.0009 -2.3706 0.0009 -1.2537 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0639 0.3471 4.0861 0.3183 0.0321 0.2845 0.0076 0.2241 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.995627 :SUM : SUM OF EIGENVALUES = -23.876208223 :XSUM : SUM OF EIGENVALUES = -29.936406238 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.701285684 Phidc= 584.654271946 Eimp-TrlogGimp= -272.760608935 Tr(Sigma*G)/2-Phidc= -305.952986262 = 70.3217474779 sum_i Sigma_oo(i)*n(i)/2= 283.810310547 *n/2= 286.109325495 :EORB -22.4871316972 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489299181 Ry :2S 001: 2S -71.168549059 Ry :2PP001: 2P* -61.952993439 Ry :2P 001: 2P -60.667822479 Ry :3S 001: 3S -7.200982327 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656272577 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859486 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733407 0.000000 19932.491235 19938.224643 :RTO002: 2 14.932943 0.000000 304.071172 319.004115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8374073 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2486254 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9081959 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99423 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8419644 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2499042 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9081315 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018367 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001872 :DIS : CHARGE DISTANCE ( 0.0018367 for atom 1 spin 1) 0.0010119 :BIG check (qbig,qrms,qtot) 0.612D-03 0.923D-03 0.101D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.529528502875666E-009 2 :PLANE: INTERSTITIAL TOTAL 4.12994 DISTAN 0.391D-02 % :CHARG: CLM CHARGE TOTAL 2.90888 DISTAN 0.931D-02 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.328D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 217 :INFO : Bounds 0.138D+00 0.200D+00 0.823D+00 0.138D+00 :DIRM : MEMORY 8/8 RESCALE 3.277 RED 0.438 PRED 0.051 NEXT 0.121 :INFO : DMIXM and Projections 0.138D+00 0.121D+00 :DIRP : |BROYD|= 0.944D-03 |PRATT|= 0.409D-03 ANGLE= 20.5 DEGREES :DIRB : |BROYD|= 0.227D-02 |PRATT|= 0.170D-02 ANGLE= 50.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8423031 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2495947 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9081022 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.44159007 ------- NiO.scf0 -------- --------- :ITE238:238. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35826E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54953E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582502E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582502E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4612093E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4612093E-03 :DEN : DENSITY INTEGRAL = -1366.46776851 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44446 -2.44446 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53940 -2.44446 -1.09494 v5,v5c,v5x -3.53940 -2.44446 -1.09494 :VZERY:v0,v0c,v0x -0.81933 0.00000 -0.81933 v5,v5c,v5x -0.81933 0.00000 -0.81933 :VZERX:v0,v0c,v0x -0.81933 0.00000 -0.81933 v5,v5c,v5x -0.81933 0.00000 -0.81933 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3009 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2511 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 130 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)= -0.8148 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2871740 -4.2871740 -4.2871740 -0.9363019 0.2668690 :EIG00006: 0.2668690 0.2668690 0.2856567 0.2856567 0.3462082 :EIG00011: 0.3462082 0.3462082 0.6243256 1.8043933 1.9098219 :EIG00016: 1.9098219 1.9098219 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.250985 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7531 0.0301 0.0000 0.0000 0.0000 2.1220 5.6310 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: 0.0844 -0.3024 6.0223 -4.2648 0.0368 -0.7334 0.0045 -0.7065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1524 0.1030 0.2015 0.1122 7.7163 0.3313 0.0256 0.1582 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908527 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1294 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6731 -0.8403 0.2624 -0.0462 0.0010 -2.1813 0.0004 -3.1225 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.2571 3.8670 0.1471 0.0320 0.3041 0.0081 0.3129 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.996635 :SUM : SUM OF EIGENVALUES = -23.876126498 :XSUM : SUM OF EIGENVALUES = -29.946611701 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.685317617 Phidc= 585.032326559 Eimp-TrlogGimp= -273.046303483 Tr(Sigma*G)/2-Phidc= -306.347008943 = 70.319955114 sum_i Sigma_oo(i)*n(i)/2= 283.796086338 *n/2= 286.2870351 :EORB -22.5160918327 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489461305 Ry :2S 001: 2S -71.168726024 Ry :2PP001: 2P* -61.953168991 Ry :2P 001: 2P -60.667998165 Ry :3S 001: 3S -7.201125632 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656213474 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859498 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734477 0.000000 19932.492404 19938.226881 :RTO002: 2 14.935580 0.000000 304.071187 319.006767 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8369816 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2495796 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9085267 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99509 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8423031 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2495947 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9081022 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004958 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006947 :DIS : CHARGE DISTANCE ( 0.0006947 for atom 2 spin 1) 0.0005952 :BIG check (qbig,qrms,qtot) 0.232D-03 0.427D-03 0.595D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.294970143000228E-009 2 :PLANE: INTERSTITIAL TOTAL 4.13064 DISTAN 0.441D-02 % :CHARG: CLM CHARGE TOTAL 2.90887 DISTAN 0.282D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.341D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 218 :INFO : Bounds 0.692D-01 0.200D+00 0.164D+01 0.692D-01 :DIRM : MEMORY 8/8 RESCALE 3.413 RED 2.942 PRED 0.121 NEXT 0.061 :INFO : DMIXM and Projections 0.692D-01 0.609D-01 :DIRP : |BROYD|= 0.860D-03 |PRATT|= 0.240D-03 ANGLE= 94.3 DEGREES :DIRB : |BROYD|= 0.133D-02 |PRATT|= 0.251D-02 ANGLE= 114.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8424752 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2494637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46937035 ------- NiO.scf0 -------- --------- :ITE239:239. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35830E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54959E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582535E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582535E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4605112E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4605112E-03 :DEN : DENSITY INTEGRAL = -1366.46727935 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44473 -2.44473 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53972 -2.44473 -1.09500 v5,v5c,v5x -3.53972 -2.44473 -1.09500 :VZERY:v0,v0c,v0x -0.81935 0.00000 -0.81935 v5,v5c,v5x -0.81935 0.00000 -0.81935 :VZERX:v0,v0c,v0x -0.81935 0.00000 -0.81935 v5,v5c,v5x -0.81935 0.00000 -0.81935 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3009 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2511 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 125 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)= -0.8147 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2871990 -4.2871990 -4.2871990 -0.9362655 0.2668582 :EIG00006: 0.2668582 0.2668582 0.2856416 0.2856416 0.3462425 :EIG00011: 0.3462425 0.3462425 0.6243614 1.8044453 1.9098556 :EIG00016: 1.9098556 1.9098556 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.251259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7534 0.0301 0.0000 0.0000 0.0000 2.1221 5.6312 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: 0.0844 -0.3023 6.0223 -4.2648 0.0368 -0.7334 0.0045 -0.7064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1524 0.1031 0.2015 0.1123 7.7166 0.3312 0.0256 0.1583 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908492 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1294 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6731 -0.8403 0.2624 -0.0461 0.0010 -2.1812 0.0004 -3.1224 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.2571 3.8670 0.1471 0.0320 0.3041 0.0081 0.3129 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.996673 :SUM : SUM OF EIGENVALUES = -23.876101052 :XSUM : SUM OF EIGENVALUES = -29.946530713 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.685317617 Phidc= 585.032326559 Eimp-TrlogGimp= -273.046303483 Tr(Sigma*G)/2-Phidc= -306.347008943 = 70.319955114 sum_i Sigma_oo(i)*n(i)/2= 283.796086338 *n/2= 286.2870351 :EORB -22.5160918327 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489512528 Ry :2S 001: 2S -71.168772111 Ry :2PP001: 2P* -61.953215877 Ry :2P 001: 2P -60.668044965 Ry :3S 001: 3S -7.201152875 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656207841 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859503 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734514 0.000000 19932.493041 19938.227555 :RTO002: 2 14.935358 0.000000 304.071231 319.006588 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8369398 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2498539 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9084923 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99529 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8424752 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2494637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080611 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010451 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007182 :DIS : CHARGE DISTANCE ( 0.0010451 for atom 1 spin 1) 0.0008817 :BIG check (qbig,qrms,qtot) 0.348D-03 0.634D-03 0.882D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.065111660541723E-008 2 :PLANE: INTERSTITIAL TOTAL 4.13120 DISTAN 0.500D-02 % :CHARG: CLM CHARGE TOTAL 2.90887 DISTAN 0.289D-01 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.357D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 219 :INFO : Bounds 0.674D-01 0.200D+00 0.140D+01 0.674D-01 :DIRM : MEMORY 8/8 RESCALE 3.567 RED 1.027 PRED 0.061 NEXT 0.071 :INFO : DMIXM and Projections 0.674D-01 0.713D-01 :DIRP : |BROYD|= 0.157D-03 |PRATT|= 0.277D-03 ANGLE= 104.3 DEGREES :DIRB : |BROYD|= 0.627D-03 |PRATT|= 0.252D-02 ANGLE= 123.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8424482 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2495089 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080429 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46937456 ------- NiO.scf0 -------- --------- :ITE240:240. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35831E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54959E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582455E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582455E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4601106E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4601106E-03 :DEN : DENSITY INTEGRAL = -1366.46782267 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44472 -2.44472 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53973 -2.44472 -1.09501 v5,v5c,v5x -3.53973 -2.44472 -1.09501 :VZERY:v0,v0c,v0x -0.81935 0.00000 -0.81935 v5,v5c,v5x -0.81935 0.00000 -0.81935 :VZERX:v0,v0c,v0x -0.81935 0.00000 -0.81935 v5,v5c,v5x -0.81935 0.00000 -0.81935 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3009 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2511 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 126 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)= -0.8147 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2871671 -4.2871671 -4.2871671 -0.9362752 0.2668850 :EIG00006: 0.2668850 0.2668850 0.2856682 0.2856682 0.3462298 :EIG00011: 0.3462298 0.3462298 0.6243618 1.8044495 1.9098611 :EIG00016: 1.9098611 1.9098611 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.251244 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7533 0.0301 0.0000 0.0000 0.0000 2.1221 5.6313 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: 0.0844 -0.3023 6.0223 -4.2648 0.0368 -0.7334 0.0045 -0.7064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1524 0.1031 0.2015 0.1123 7.7166 0.3313 0.0256 0.1583 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908555 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1294 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6731 -0.8403 0.2624 -0.0461 0.0010 -2.1813 0.0004 -3.1224 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.2572 3.8670 0.1471 0.0320 0.3041 0.0081 0.3129 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.996601 :SUM : SUM OF EIGENVALUES = -23.875785226 :XSUM : SUM OF EIGENVALUES = -29.945981393 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.685317617 Phidc= 585.032326559 Eimp-TrlogGimp= -273.046303483 Tr(Sigma*G)/2-Phidc= -306.347008943 = 70.319955114 sum_i Sigma_oo(i)*n(i)/2= 283.796086338 *n/2= 286.2870351 :EORB -22.5160918327 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489502263 Ry :2S 001: 2S -71.168747786 Ry :2PP001: 2P* -61.953193403 Ry :2P 001: 2P -60.668022305 Ry :3S 001: 3S -7.201120027 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656240944 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859501 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734330 0.000000 19932.493236 19938.227566 :RTO002: 2 14.935595 0.000000 304.071262 319.006857 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8369311 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2498395 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9085546 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99533 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8424482 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2495089 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080429 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009656 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008251 :DIS : CHARGE DISTANCE ( 0.0009656 for atom 1 spin 1) 0.0008954 :BIG check (qbig,qrms,qtot) 0.322D-03 0.635D-03 0.895D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.105856669177787E-008 2 :PLANE: INTERSTITIAL TOTAL 4.13126 DISTAN 0.509D-02 % :CHARG: CLM CHARGE TOTAL 2.90887 DISTAN 0.290D-01 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.376D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 220 :INFO : Bounds 0.670D-01 0.200D+00 0.241D+01 0.670D-01 :DIRM : MEMORY 8/8 RESCALE 3.756 RED 1.006 PRED 0.071 NEXT 0.041 :INFO : DMIXM and Projections 0.670D-01 0.415D-01 :DIRP : |BROYD|= 0.900D-03 |PRATT|= 0.295D-03 ANGLE= 55.8 DEGREES :DIRB : |BROYD|= 0.278D-02 |PRATT|= 0.252D-02 ANGLE= 21.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8423787 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2495588 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080625 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46939779 ------- NiO.scf0 -------- --------- :ITE241:241. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35827E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54955E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582461E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582461E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4617966E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4617966E-03 :DEN : DENSITY INTEGRAL = -1366.46844805 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44455 -2.44455 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53951 -2.44455 -1.09496 v5,v5c,v5x -3.53951 -2.44455 -1.09496 :VZERY:v0,v0c,v0x -0.81934 0.00000 -0.81934 v5,v5c,v5x -0.81934 0.00000 -0.81934 :VZERX:v0,v0c,v0x -0.81934 0.00000 -0.81934 v5,v5c,v5x -0.81934 0.00000 -0.81934 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3009 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2511 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 130 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)= -0.8148 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2871604 -4.2871604 -4.2871604 -0.9362921 0.2668810 :EIG00006: 0.2668810 0.2668810 0.2856722 0.2856722 0.3462174 :EIG00011: 0.3462174 0.3462174 0.6243368 1.8044058 1.9098349 :EIG00016: 1.9098349 1.9098349 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.251197 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7533 0.0301 0.0000 0.0000 0.0000 2.1221 5.6312 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: 0.0844 -0.3023 6.0223 -4.2648 0.0368 -0.7334 0.0045 -0.7064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1524 0.1030 0.2015 0.1122 7.7165 0.3313 0.0256 0.1583 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908544 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1294 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6731 -0.8403 0.2624 -0.0461 0.0010 -2.1813 0.0004 -3.1225 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.2571 3.8670 0.1471 0.0320 0.3041 0.0081 0.3129 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.996590 :SUM : SUM OF EIGENVALUES = -23.875877874 :XSUM : SUM OF EIGENVALUES = -29.946162131 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.685317617 Phidc= 585.032326559 Eimp-TrlogGimp= -273.046303483 Tr(Sigma*G)/2-Phidc= -306.347008943 = 70.319955114 sum_i Sigma_oo(i)*n(i)/2= 283.796086338 *n/2= 286.2870351 :EORB -22.5160918327 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489417103 Ry :2S 001: 2S -71.168692967 Ry :2PP001: 2P* -61.953134238 Ry :2P 001: 2P -60.667963585 Ry :3S 001: 3S -7.201111888 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656202109 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859498 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734434 0.000000 19932.491951 19938.226385 :RTO002: 2 14.935669 0.000000 304.071160 319.006828 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8369740 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2497923 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9085443 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99531 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8423787 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2495588 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080625 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007601 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007175 :DIS : CHARGE DISTANCE ( 0.0007601 for atom 1 spin 1) 0.0007388 :BIG check (qbig,qrms,qtot) 0.253D-03 0.523D-03 0.739D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.801380578855155E-009 2 :PLANE: INTERSTITIAL TOTAL 4.13080 DISTAN 0.454D-02 % :CHARG: CLM CHARGE TOTAL 2.90886 DISTAN 0.269D-01 % :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.396D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 221 :INFO : Bounds 0.722D-01 0.200D+00 0.583D+01 0.722D-01 :DIRM : MEMORY 8/8 RESCALE 3.963 RED 0.928 PRED 0.041 NEXT 0.017 :INFO : DMIXM and Projections 0.722D-01 0.172D-01 :DIRP : |BROYD|= 0.734D-03 |PRATT|= 0.300D-03 ANGLE= 59.0 DEGREES :DIRB : |BROYD|= 0.356D-02 |PRATT|= 0.252D-02 ANGLE= 16.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8423408 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2496088 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080504 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46938871 ------- NiO.scf0 -------- --------- :ITE242:242. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35826E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54952E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582387E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582387E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4635997E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4635997E-03 :DEN : DENSITY INTEGRAL = -1366.47022708 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44443 -2.44443 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53936 -2.44443 -1.09493 v5,v5c,v5x -3.53936 -2.44443 -1.09493 :VZERY:v0,v0c,v0x -0.81933 0.00000 -0.81933 v5,v5c,v5x -0.81933 0.00000 -0.81933 :VZERX:v0,v0c,v0x -0.81933 0.00000 -0.81933 v5,v5c,v5x -0.81933 0.00000 -0.81933 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3009 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2511 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 124 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)= -0.8148 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2871178 -4.2871178 -4.2871178 -0.9363029 0.2669070 :EIG00006: 0.2669070 0.2669070 0.2857088 0.2857088 0.3462099 :EIG00011: 0.3462099 0.3462099 0.6243226 1.8043732 1.9098229 :EIG00016: 1.9098229 1.9098229 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.250941 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7530 0.0301 0.0000 0.0000 0.0000 2.1219 5.6311 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: 0.0844 -0.3023 6.0223 -4.2648 0.0368 -0.7334 0.0045 -0.7064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1524 0.1030 0.2015 0.1122 7.7163 0.3313 0.0256 0.1583 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908531 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1294 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6731 -0.8403 0.2624 -0.0461 0.0010 -2.1814 0.0004 -3.1224 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.2572 3.8670 0.1471 0.0320 0.3041 0.0081 0.3129 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.996476 :SUM : SUM OF EIGENVALUES = -23.875490232 :XSUM : SUM OF EIGENVALUES = -29.945489119 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.685317617 Phidc= 585.032326559 Eimp-TrlogGimp= -273.046303483 Tr(Sigma*G)/2-Phidc= -306.347008943 = 70.319955114 sum_i Sigma_oo(i)*n(i)/2= 283.796086338 *n/2= 286.2870351 :EORB -22.5160918327 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489275628 Ry :2S 001: 2S -71.168584379 Ry :2PP001: 2P* -61.953020698 Ry :2P 001: 2P -60.667850554 Ry :3S 001: 3S -7.201066647 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656158029 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859494 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734445 0.000000 19932.490248 19938.224694 :RTO002: 2 14.935588 0.000000 304.071046 319.006634 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8370167 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2495363 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9085307 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99508 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8423408 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2496088 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080504 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002582 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006121 :DIS : CHARGE DISTANCE ( 0.0006121 for atom 2 spin 1) 0.0004352 :BIG check (qbig,qrms,qtot) 0.204D-03 0.332D-03 0.435D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.778415723000020E-009 2 :PLANE: INTERSTITIAL TOTAL 4.13049 DISTAN 0.399D-02 % :CHARG: CLM CHARGE TOTAL 2.90885 DISTAN 0.240D-01 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.422D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 222 :INFO : Bounds 0.810D-01 0.200D+00 0.437D+01 0.810D-01 :DIRM : MEMORY 8/8 RESCALE 4.222 RED 0.891 PRED 0.017 NEXT 0.023 :INFO : DMIXM and Projections 0.810D-01 0.229D-01 :DIRP : |BROYD|= 0.310D-03 |PRATT|= 0.314D-03 ANGLE= 125.9 DEGREES :DIRB : |BROYD|= 0.184D-02 |PRATT|= 0.252D-02 ANGLE= 163.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8423022 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2496110 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080868 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46942212 ------- NiO.scf0 -------- --------- :ITE243:243. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35824E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54951E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582480E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582480E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4630647E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4630647E-03 :DEN : DENSITY INTEGRAL = -1366.46933911 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44439 -2.44439 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53930 -2.44439 -1.09491 v5,v5c,v5x -3.53930 -2.44439 -1.09491 :VZERY:v0,v0c,v0x -0.81933 0.00000 -0.81933 v5,v5c,v5x -0.81933 0.00000 -0.81933 :VZERX:v0,v0c,v0x -0.81933 0.00000 -0.81933 v5,v5c,v5x -0.81933 0.00000 -0.81933 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3009 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2511 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 130 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)= -0.8148 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2871447 -4.2871447 -4.2871447 -0.9363067 0.2668852 :EIG00006: 0.2668852 0.2668852 0.2856825 0.2856825 0.3462071 :EIG00011: 0.3462071 0.3462071 0.6243150 1.8043661 1.9098123 :EIG00016: 1.9098123 1.9098123 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.258995 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7611 0.0301 0.0000 0.0000 0.0000 2.1158 5.6452 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: 0.0278 -0.8548 6.0141 -4.2705 0.4756 -0.0828 0.0038 -0.8271 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2090 0.3106 0.2096 0.3189 7.2855 0.2022 0.0263 0.3085 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908531 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1295 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6700 -0.8418 0.0066 -0.7575 0.0009 -2.5057 0.0009 -1.1950 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3534 4.1228 0.3253 0.0321 0.2745 0.0075 0.2252 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.004969 :SUM : SUM OF EIGENVALUES = -23.873553016 :XSUM : SUM OF EIGENVALUES = -29.938999206 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.694884154 Phidc= 584.404244296 Eimp-TrlogGimp= -272.486553325 Tr(Sigma*G)/2-Phidc= -305.709360142 = 70.3209923241 sum_i Sigma_oo(i)*n(i)/2= 283.804684897 *n/2= 285.983899633 :EORB -22.4692255061 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489322115 Ry :2S 001: 2S -71.168627350 Ry :2PP001: 2P* -61.953064353 Ry :2P 001: 2P -60.667894137 Ry :3S 001: 3S -7.201094388 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656160993 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859495 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734358 0.000000 19932.490613 19938.224971 :RTO002: 2 14.934480 0.000000 304.071066 319.005547 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8376601 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2575903 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9085309 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00378 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8423022 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2496110 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080868 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0106517 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005465 :DIS : CHARGE DISTANCE ( 0.0106517 for atom 1 spin 1) 0.0055991 :BIG check (qbig,qrms,qtot) 0.355D-02 0.533D-02 0.560D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.621228595637735E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13038 DISTAN 0.329D-01 % :CHARG: CLM CHARGE TOTAL 2.90886 DISTAN 0.546D-01 % :REDuction and DMIX in Broyd: 1.0889 0.2000 :INFO : Dynamic rescale 0.416D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 223 :INFO : Bounds 0.405D-01 0.200D+00 0.371D+01 0.405D-01 :DIRM : MEMORY 8/8 RESCALE 4.162 RED 2.473 PRED 0.023 NEXT 0.027 :INFO : DMIXM and Projections 0.405D-01 0.270D-01 :DIRP : |BROYD|= 0.243D-02 |PRATT|= 0.128D-02 ANGLE= 8.0 DEGREES :DIRB : |BROYD|= 0.432D-02 |PRATT|= 0.312D-02 ANGLE= 53.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8416977 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2501233 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9081789 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.42023258 ------- NiO.scf0 -------- --------- :ITE244:244. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35813E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54934E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582162E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582162E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4630647E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4630647E-03 :DEN : DENSITY INTEGRAL = -1366.47185715 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44359 -2.44359 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53837 -2.44359 -1.09478 v5,v5c,v5x -3.53837 -2.44359 -1.09478 :VZERY:v0,v0c,v0x -0.81924 0.00000 -0.81924 v5,v5c,v5x -0.81924 0.00000 -0.81924 :VZERX:v0,v0c,v0x -0.81924 0.00000 -0.81924 v5,v5c,v5x -0.81924 0.00000 -0.81924 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3007 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2512 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 127 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)= -0.8149 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2869895 -4.2869895 -4.2869895 -0.9364340 0.2669878 :EIG00006: 0.2669878 0.2669878 0.2857927 0.2857927 0.3460780 :EIG00011: 0.3460780 0.3460780 0.6242168 1.8042337 1.9097319 :EIG00016: 1.9097319 1.9097319 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.258285 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7604 0.0301 0.0000 0.0000 0.0000 2.1154 5.6450 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: 0.0278 -0.8548 6.0141 -4.2704 0.4755 -0.0828 0.0038 -0.8273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2089 0.3107 0.2096 0.3190 7.2849 0.2022 0.0263 0.3085 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908664 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1296 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6700 -0.8420 0.0066 -0.7549 0.0009 -2.5105 0.0009 -1.1951 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3534 4.1229 0.3254 0.0322 0.2745 0.0075 0.2252 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.004681 :SUM : SUM OF EIGENVALUES = -23.872773540 :XSUM : SUM OF EIGENVALUES = -29.937755920 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.694884154 Phidc= 584.404244296 Eimp-TrlogGimp= -272.486553325 Tr(Sigma*G)/2-Phidc= -305.709360142 = 70.3209923241 sum_i Sigma_oo(i)*n(i)/2= 283.804684897 *n/2= 285.983899633 :EORB -22.4692255061 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489195069 Ry :2S 001: 2S -71.168457659 Ry :2PP001: 2P* -61.952900086 Ry :2P 001: 2P -60.667729333 Ry :3S 001: 3S -7.200930844 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656269018 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859478 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733798 0.000000 19932.489971 19938.223769 :RTO002: 2 14.934431 0.000000 304.071059 319.005489 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8377594 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2568802 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9086644 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00330 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8416977 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2501233 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9081789 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0091517 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006100 :DIS : CHARGE DISTANCE ( 0.0091517 for atom 1 spin 1) 0.0048809 :BIG check (qbig,qrms,qtot) 0.305D-02 0.459D-02 0.488D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.424129887002540E-007 2 :PLANE: INTERSTITIAL TOTAL 4.12898 DISTAN 0.283D-01 % :CHARG: CLM CHARGE TOTAL 2.90887 DISTAN 0.469D-01 % :REDuction and DMIX in Broyd: 1.0903 0.2000 :INFO : Dynamic rescale 0.410D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 224 :INFO : Bounds 0.471D-01 0.200D+00 0.337D+01 0.471D-01 :DIRM : MEMORY 8/8 RESCALE 4.102 RED 0.860 PRED 0.027 NEXT 0.030 :INFO : DMIXM and Projections 0.471D-01 0.297D-01 :DIRP : |BROYD|= 0.802D-03 |PRATT|= 0.126D-02 ANGLE= 170.2 DEGREES :DIRB : |BROYD|= 0.134D-02 |PRATT|= 0.311D-02 ANGLE= 132.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8418825 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2499627 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9081548 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.42027888 ------- NiO.scf0 -------- --------- :ITE245:245. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35816E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54939E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582271E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582271E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4627885E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4627885E-03 :DEN : DENSITY INTEGRAL = -1366.47094498 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44385 -2.44385 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53867 -2.44385 -1.09482 v5,v5c,v5x -3.53867 -2.44385 -1.09482 :VZERY:v0,v0c,v0x -0.81927 0.00000 -0.81927 v5,v5c,v5x -0.81927 0.00000 -0.81927 :VZERX:v0,v0c,v0x -0.81927 0.00000 -0.81927 v5,v5c,v5x -0.81927 0.00000 -0.81927 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3008 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2512 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 127 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)= -0.8149 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 174 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2870401 -4.2870401 -4.2870401 -0.9363935 0.2669548 :EIG00006: 0.2669548 0.2669548 0.2857559 0.2857559 0.3461190 :EIG00011: 0.3461190 0.3461190 0.6242487 1.8042777 1.9097579 :EIG00016: 1.9097579 1.9097579 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.258348 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7605 0.0301 0.0000 0.0000 0.0000 2.1155 5.6449 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: 0.0278 -0.8547 6.0141 -4.2704 0.4755 -0.0828 0.0038 -0.8273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2090 0.3107 0.2096 0.3189 7.2849 0.2022 0.0263 0.3085 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908601 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1295 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6700 -0.8419 0.0067 -0.7541 0.0009 -2.5149 0.0009 -1.1959 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3534 4.1229 0.3253 0.0322 0.2745 0.0075 0.2252 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.004775 :SUM : SUM OF EIGENVALUES = -23.873036076 :XSUM : SUM OF EIGENVALUES = -29.938176167 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.694884154 Phidc= 584.404244296 Eimp-TrlogGimp= -272.486553325 Tr(Sigma*G)/2-Phidc= -305.709360142 = 70.3209923241 sum_i Sigma_oo(i)*n(i)/2= 283.804684897 *n/2= 285.983899633 :EORB -22.4692255061 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489247207 Ry :2S 001: 2S -71.168519228 Ry :2PP001: 2P* -61.952960528 Ry :2P 001: 2P -60.667789885 Ry :3S 001: 3S -7.200984202 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656238600 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859483 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733973 0.000000 19932.490334 19938.224307 :RTO002: 2 14.934256 0.000000 304.071074 319.005329 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8377260 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2569433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9086010 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00327 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8418825 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2499627 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9081548 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0094125 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005689 :DIS : CHARGE DISTANCE ( 0.0094125 for atom 1 spin 1) 0.0049907 :BIG check (qbig,qrms,qtot) 0.314D-02 0.471D-02 0.499D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.618849495868458E-007 2 :PLANE: INTERSTITIAL TOTAL 4.12945 DISTAN 0.291D-01 % :CHARG: CLM CHARGE TOTAL 2.90887 DISTAN 0.483D-01 % :REDuction and DMIX in Broyd: 1.0901 0.2000 :INFO : Dynamic rescale 0.405D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 225 :INFO : Bounds 0.458D-01 0.200D+00 0.375D+01 0.458D-01 :DIRM : MEMORY 8/8 RESCALE 4.047 RED 1.029 PRED 0.030 NEXT 0.027 :INFO : DMIXM and Projections 0.458D-01 0.267D-01 :DIRP : |BROYD|= 0.133D-02 |PRATT|= 0.124D-02 ANGLE= 10.6 DEGREES :DIRB : |BROYD|= 0.283D-02 |PRATT|= 0.310D-02 ANGLE= 62.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8415252 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2502536 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082213 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.42026563 ------- NiO.scf0 -------- --------- :ITE246:246. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35809E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54929E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582121E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582121E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4624271E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4624271E-03 :DEN : DENSITY INTEGRAL = -1366.47264443 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44339 -2.44339 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53813 -2.44339 -1.09474 v5,v5c,v5x -3.53813 -2.44339 -1.09474 :VZERY:v0,v0c,v0x -0.81922 0.00000 -0.81922 v5,v5c,v5x -0.81922 0.00000 -0.81922 :VZERX:v0,v0c,v0x -0.81922 0.00000 -0.81922 v5,v5c,v5x -0.81922 0.00000 -0.81922 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3007 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2513 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 132 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)= -0.8149 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2869465 -4.2869465 -4.2869465 -0.9364621 0.2670177 :EIG00006: 0.2670177 0.2670177 0.2858213 0.2858213 0.3460504 :EIG00011: 0.3460504 0.3460504 0.6241950 1.8042032 1.9097135 :EIG00016: 1.9097135 1.9097135 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.258085 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7602 0.0301 0.0000 0.0000 0.0000 2.1153 5.6449 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: 0.0278 -0.8548 6.0141 -4.2703 0.4755 -0.0829 0.0038 -0.8273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2089 0.3108 0.2096 0.3190 7.2847 0.2022 0.0263 0.3085 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908681 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1296 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6700 -0.8420 0.0067 -0.7548 0.0009 -2.5107 0.0009 -1.1951 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3534 4.1230 0.3254 0.0322 0.2745 0.0075 0.2252 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.004602 :SUM : SUM OF EIGENVALUES = -23.872497332 :XSUM : SUM OF EIGENVALUES = -29.937309434 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.694884154 Phidc= 584.404244296 Eimp-TrlogGimp= -272.486553325 Tr(Sigma*G)/2-Phidc= -305.709360142 = 70.3209923241 sum_i Sigma_oo(i)*n(i)/2= 283.804684897 *n/2= 285.983899633 :EORB -22.4692255061 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489159732 Ry :2S 001: 2S -71.168410599 Ry :2PP001: 2P* -61.952854486 Ry :2P 001: 2P -60.667683587 Ry :3S 001: 3S -7.200885446 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656286343 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859473 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733712 0.000000 19932.489786 19938.223499 :RTO002: 2 14.934355 0.000000 304.071070 319.005425 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8377933 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2566795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9086811 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00315 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8415252 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2502536 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082213 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0087284 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005937 :DIS : CHARGE DISTANCE ( 0.0087284 for atom 1 spin 1) 0.0046611 :BIG check (qbig,qrms,qtot) 0.291D-02 0.437D-02 0.466D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.140449733981505E-007 2 :PLANE: INTERSTITIAL TOTAL 4.12866 DISTAN 0.271D-01 % :CHARG: CLM CHARGE TOTAL 2.90888 DISTAN 0.450D-01 % :REDuction and DMIX in Broyd: 1.0907 0.2000 :INFO : Dynamic rescale 0.393D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 226 :INFO : Bounds 0.491D-01 0.200D+00 0.223D+01 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 3.932 RED 0.931 PRED 0.027 NEXT 0.045 :INFO : DMIXM and Projections 0.491D-01 0.449D-01 :DIRP : |BROYD|= 0.147D-01 |PRATT|= 0.121D-02 ANGLE= 10.4 DEGREES :DIRB : |BROYD|= 0.236D-01 |PRATT|= 0.309D-02 ANGLE= 47.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8380711 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2531316 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9087973 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.42029483 ------- NiO.scf0 -------- --------- :ITE247:247. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35736E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54824E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580493E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580493E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4670799E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4670799E-03 :DEN : DENSITY INTEGRAL = -1366.49026475 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43864 -2.43864 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53254 -2.43864 -1.09390 v5,v5c,v5x -3.53254 -2.43864 -1.09390 :VZERY:v0,v0c,v0x -0.81874 0.00000 -0.81874 v5,v5c,v5x -0.81874 0.00000 -0.81874 :VZERX:v0,v0c,v0x -0.81874 0.00000 -0.81874 v5,v5c,v5x -0.81874 0.00000 -0.81874 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2998 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.2519 E(BOTTOM)= -0.047 E(TOP)= 0.551 0 1 125 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)= -0.8157 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2860460 -4.2860460 -4.2860460 -0.9371693 0.2675936 :EIG00006: 0.2675936 0.2675936 0.2864620 0.2864620 0.3453524 :EIG00011: 0.3453524 0.3453524 0.6236108 1.8033681 1.9092187 :EIG00016: 1.9092187 1.9092187 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254908 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7572 0.0301 0.0000 0.0000 0.0000 2.1132 5.6440 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: 0.0278 -0.8556 6.0141 -4.2694 0.4754 -0.0833 0.0038 -0.8280 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2089 0.3113 0.2096 0.3195 7.2818 0.2021 0.0263 0.3090 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909304 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1301 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6701 -0.8427 0.0066 -0.7566 0.0009 -2.5078 0.0009 -1.1956 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3539 4.1235 0.3259 0.0322 0.2744 0.0075 0.2250 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.002903 :SUM : SUM OF EIGENVALUES = -23.867818860 :XSUM : SUM OF EIGENVALUES = -29.929840185 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.694884154 Phidc= 584.404244296 Eimp-TrlogGimp= -272.486553325 Tr(Sigma*G)/2-Phidc= -305.709360142 = 70.3209923241 sum_i Sigma_oo(i)*n(i)/2= 283.804684897 *n/2= 285.983899633 :EORB -22.4692255061 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488090455 Ry :2S 001: 2S -71.167229610 Ry :2PP001: 2P* -61.951685405 Ry :2P 001: 2P -60.666513386 Ry :3S 001: 3S -7.199933467 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656661601 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859369 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.731259 0.000000 19932.481005 19938.212265 :RTO002: 2 14.934030 0.000000 304.070669 319.004699 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8385100 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2535017 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9093041 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00132 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8380711 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2531316 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9087973 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008525 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005041 :DIS : CHARGE DISTANCE ( 0.0008525 for atom 1 spin 1) 0.0006783 :BIG check (qbig,qrms,qtot) 0.284D-03 0.495D-03 0.678D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.145155614146064E-009 2 :PLANE: INTERSTITIAL TOTAL 4.11989 DISTAN 0.313D-02 % :CHARG: CLM CHARGE TOTAL 2.90893 DISTAN 0.757D-02 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.379D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 227 :INFO : Bounds 0.983D-01 0.200D+00 0.278D+00 0.983D-01 :DIRM : MEMORY 8/8 RESCALE 3.786 RED 0.162 PRED 0.045 NEXT 0.359 :INFO : DMIXM and Projections 0.983D-01 0.359D+00 :DIRP : |BROYD|= 0.578D-02 |PRATT|= 0.267D-03 ANGLE= 40.1 DEGREES :DIRB : |BROYD|= 0.908D-02 |PRATT|= 0.993D-03 ANGLE= 66.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8366963 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2542079 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9090958 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.42056374 ------- NiO.scf0 -------- --------- :ITE248:248. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35706E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54783E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579985E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579985E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4690399E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4690399E-03 :DEN : DENSITY INTEGRAL = -1366.49691869 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43673 -2.43673 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53027 -2.43673 -1.09354 v5,v5c,v5x -3.53027 -2.43673 -1.09354 :VZERY:v0,v0c,v0x -0.81854 0.00000 -0.81854 v5,v5c,v5x -0.81854 0.00000 -0.81854 :VZERX:v0,v0c,v0x -0.81854 0.00000 -0.81854 v5,v5c,v5x -0.81854 0.00000 -0.81854 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2995 E(BOTTOM)= -4.359 E(TOP)= -4.240 1 2 159 LOCAL ORBITAL :E2_0001: E( 2)= 0.2521 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 127 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)= -0.8159 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2857262 -4.2857262 -4.2857262 -0.9374229 0.2677894 :EIG00006: 0.2677894 0.2677894 0.2866832 0.2866832 0.3451105 :EIG00011: 0.3451105 0.3451105 0.6233831 1.8030269 1.9090146 :EIG00016: 1.9090146 1.9090146 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254066 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2237 7.7564 0.0301 0.0000 0.0000 0.0000 2.1125 5.6439 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: 0.0278 -0.8551 6.0141 -4.2691 0.5034 -0.0789 0.0038 -0.8277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2088 0.3116 0.2096 0.3197 7.2529 0.2028 0.0263 0.3091 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909432 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1302 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6701 -0.8430 0.0068 -0.7384 0.0009 -2.4848 0.0010 -1.1563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3540 4.1234 0.3261 0.0322 0.2744 0.0075 0.2259 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.002311 :SUM : SUM OF EIGENVALUES = -23.866220720 :XSUM : SUM OF EIGENVALUES = -29.927333326 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.694884154 Phidc= 584.404244296 Eimp-TrlogGimp= -272.486553325 Tr(Sigma*G)/2-Phidc= -305.709360142 = 70.3209923241 sum_i Sigma_oo(i)*n(i)/2= 283.804684897 *n/2= 285.983899633 :EORB -22.4692255061 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487671128 Ry :2S 001: 2S -71.166780303 Ry :2PP001: 2P* -61.951238682 Ry :2P 001: 2P -60.666066437 Ry :3S 001: 3S -7.199593644 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656724373 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859329 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.730749 0.000000 19932.477120 19938.207869 :RTO002: 2 14.933602 0.000000 304.070474 319.004076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8388411 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2526594 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9094316 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00093 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8366963 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2542079 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9090958 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017927 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003015 :DIS : CHARGE DISTANCE ( 0.0017927 for atom 1 spin 1) 0.0010471 :BIG check (qbig,qrms,qtot) 0.598D-03 0.909D-03 0.105D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.650923900415472E-008 2 :PLANE: INTERSTITIAL TOTAL 4.11629 DISTAN 0.624D-02 % :CHARG: CLM CHARGE TOTAL 2.90895 DISTAN 0.106D-01 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.358D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 228 :INFO : Bounds 0.677D-01 0.200D+00 0.543D+00 0.677D-01 :DIRM : MEMORY 8/8 RESCALE 3.581 RED 1.452 PRED 0.359 NEXT 0.184 :INFO : DMIXM and Projections 0.677D-01 0.184D+00 :DIRP : |BROYD|= 0.408D-02 |PRATT|= 0.348D-03 ANGLE= 164.6 DEGREES :DIRB : |BROYD|= 0.801D-02 |PRATT|= 0.989D-03 ANGLE= 132.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8355416 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2550777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9093807 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.42064692 ------- NiO.scf0 -------- --------- :ITE249:249. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35681E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54751E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579627E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579627E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685878E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685878E-03 :DEN : DENSITY INTEGRAL = -1366.50132878 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43519 -2.43519 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52846 -2.43519 -1.09327 v5,v5c,v5x -3.52846 -2.43519 -1.09327 :VZERY:v0,v0c,v0x -0.81838 0.00000 -0.81838 v5,v5c,v5x -0.81838 0.00000 -0.81838 :VZERX:v0,v0c,v0x -0.81838 0.00000 -0.81838 v5,v5c,v5x -0.81838 0.00000 -0.81838 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2992 E(BOTTOM)= -4.359 E(TOP)= -4.239 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2523 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 131 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)= -0.8161 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 184 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2854809 -4.2854809 -4.2854809 -0.9376233 0.2679420 :EIG00006: 0.2679420 0.2679420 0.2868470 0.2868470 0.3449179 :EIG00011: 0.3449179 0.3449179 0.6232060 1.8027677 1.9088548 :EIG00016: 1.9088548 1.9088548 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.253209 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7555 0.0301 0.0000 0.0000 0.0000 2.1119 5.6436 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: 0.0278 -0.8554 6.0141 -4.2689 0.5034 -0.0790 0.0038 -0.8280 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2088 0.3117 0.2096 0.3198 7.2521 0.2027 0.0263 0.3092 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909548 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1303 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6701 -0.8432 0.0068 -0.7402 0.0009 -2.4890 0.0010 -1.1559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3541 4.1235 0.3262 0.0322 0.2744 0.0075 0.2259 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.001872 :SUM : SUM OF EIGENVALUES = -23.865038166 :XSUM : SUM OF EIGENVALUES = -29.925502564 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.694884154 Phidc= 584.404244296 Eimp-TrlogGimp= -272.486553325 Tr(Sigma*G)/2-Phidc= -305.709360142 = 70.3209923241 sum_i Sigma_oo(i)*n(i)/2= 283.804684897 *n/2= 285.983899633 :EORB -22.4692255061 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487435905 Ry :2S 001: 2S -71.166481573 Ry :2PP001: 2P* -61.950947500 Ry :2P 001: 2P -60.665774516 Ry :3S 001: 3S -7.199333041 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656810963 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859299 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.730353 0.000000 19932.475346 19938.205699 :RTO002: 2 14.933455 0.000000 304.070437 319.003893 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8390963 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2518015 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9095476 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00045 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8355416 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2550777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9093807 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039948 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001831 :DIS : CHARGE DISTANCE ( 0.0039948 for atom 1 spin 1) 0.0020890 :BIG check (qbig,qrms,qtot) 0.133D-02 0.200D-02 0.209D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.393139460982316E-008 2 :PLANE: INTERSTITIAL TOTAL 4.11355 DISTAN 0.132D-01 % :CHARG: CLM CHARGE TOTAL 2.90899 DISTAN 0.219D-01 % :REDuction and DMIX in Broyd: 1.0958 0.2000 :INFO : Dynamic rescale 0.340D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 229 :INFO : Bounds 0.339D-01 0.200D+00 0.150D+01 0.339D-01 :DIRM : MEMORY 8/8 RESCALE 3.401 RED 2.064 PRED 0.184 NEXT 0.067 :INFO : DMIXM and Projections 0.339D-01 0.665D-01 :DIRP : |BROYD|= 0.715D-03 |PRATT|= 0.349D-03 ANGLE= 156.3 DEGREES :DIRB : |BROYD|= 0.253D-02 |PRATT|= 0.101D-02 ANGLE= 122.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8353093 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2552186 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9094720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.42070848 ------- NiO.scf0 -------- --------- :ITE250:250. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35676E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54745E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579636E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579636E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4677722E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4677722E-03 :DEN : DENSITY INTEGRAL = -1366.50175662 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43490 -2.43490 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52811 -2.43490 -1.09321 v5,v5c,v5x -3.52811 -2.43490 -1.09321 :VZERY:v0,v0c,v0x -0.81834 0.00000 -0.81834 v5,v5c,v5x -0.81834 0.00000 -0.81834 :VZERX:v0,v0c,v0x -0.81834 0.00000 -0.81834 v5,v5c,v5x -0.81834 0.00000 -0.81834 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2992 E(BOTTOM)= -4.359 E(TOP)= -4.239 1 2 159 LOCAL ORBITAL :E2_0001: E( 2)= 0.2523 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 132 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)= -0.8162 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2854493 -4.2854493 -4.2854493 -0.9376530 0.2679597 :EIG00006: 0.2679597 0.2679597 0.2868634 0.2868634 0.3448912 :EIG00011: 0.3448912 0.3448912 0.6231752 1.8027210 1.9088237 :EIG00016: 1.9088237 1.9088237 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.253153 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7555 0.0301 0.0000 0.0000 0.0000 2.1119 5.6436 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: 0.0278 -0.8554 6.0141 -4.2689 0.5034 -0.0790 0.0038 -0.8280 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2088 0.3117 0.2096 0.3198 7.2520 0.2027 0.0263 0.3092 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909523 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1303 0.0332 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6701 -0.8432 0.0068 -0.7404 0.0009 -2.4888 0.0010 -1.1558 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3541 4.1235 0.3262 0.0322 0.2744 0.0075 0.2259 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.001828 :SUM : SUM OF EIGENVALUES = -23.864929553 :XSUM : SUM OF EIGENVALUES = -29.925363374 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.694884154 Phidc= 584.404244296 Eimp-TrlogGimp= -272.486553325 Tr(Sigma*G)/2-Phidc= -305.709360142 = 70.3209923241 sum_i Sigma_oo(i)*n(i)/2= 283.804684897 *n/2= 285.983899633 :EORB -22.4692255061 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487424276 Ry :2S 001: 2S -71.166449040 Ry :2PP001: 2P* -61.950917516 Ry :2P 001: 2P -60.665744278 Ry :3S 001: 3S -7.199298961 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656820315 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859294 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.730412 0.000000 19932.475297 19938.205709 :RTO002: 2 14.933209 0.000000 304.070471 319.003679 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8391534 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2517461 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9095232 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00042 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8353093 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2552186 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9094720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0042412 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001539 :DIS : CHARGE DISTANCE ( 0.0042412 for atom 1 spin 1) 0.0021976 :BIG check (qbig,qrms,qtot) 0.141D-02 0.212D-02 0.220D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.513496418292309E-008 2 :PLANE: INTERSTITIAL TOTAL 4.11304 DISTAN 0.142D-01 % :CHARG: CLM CHARGE TOTAL 2.90900 DISTAN 0.237D-01 % :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.324D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 230 :INFO : Bounds 0.313D-01 0.200D+00 0.149D+01 0.313D-01 :DIRM : MEMORY 8/8 RESCALE 3.244 RED 1.080 PRED 0.067 NEXT 0.067 :INFO : DMIXM and Projections 0.313D-01 0.670D-01 :DIRP : |BROYD|= 0.122D-02 |PRATT|= 0.331D-03 ANGLE= 177.5 DEGREES :DIRB : |BROYD|= 0.269D-02 |PRATT|= 0.101D-02 ANGLE= 134.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8349451 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2555175 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9095373 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.42070901 ------- NiO.scf0 -------- --------- :ITE251:251. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35668E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54734E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579517E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579517E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4676265E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4676265E-03 :DEN : DENSITY INTEGRAL = -1366.50314590 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43441 -2.43441 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52753 -2.43441 -1.09312 v5,v5c,v5x -3.52753 -2.43441 -1.09312 :VZERY:v0,v0c,v0x -0.81829 0.00000 -0.81829 v5,v5c,v5x -0.81829 0.00000 -0.81829 :VZERX:v0,v0c,v0x -0.81829 0.00000 -0.81829 v5,v5c,v5x -0.81829 0.00000 -0.81829 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2991 E(BOTTOM)= -4.359 E(TOP)= -4.239 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2524 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 127 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)= -0.8163 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2853624 -4.2853624 -4.2853624 -0.9377333 0.2680158 :EIG00006: 0.2680158 0.2680158 0.2869224 0.2869224 0.3448097 :EIG00011: 0.3448097 0.3448097 0.6231120 1.8026380 1.9087718 :EIG00016: 1.9087718 1.9087718 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.252761 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7551 0.0301 0.0000 0.0000 0.0000 2.1117 5.6434 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: 0.0278 -0.8556 6.0141 -4.2688 0.5034 -0.0791 0.0038 -0.8280 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2088 0.3118 0.2096 0.3199 7.2517 0.2027 0.0263 0.3093 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909598 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1304 0.0332 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6701 -0.8433 0.0068 -0.7413 0.0009 -2.4870 0.0010 -1.1554 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3542 4.1236 0.3263 0.0323 0.2744 0.0075 0.2258 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.001677 :SUM : SUM OF EIGENVALUES = -23.864569815 :XSUM : SUM OF EIGENVALUES = -29.924814138 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.694884154 Phidc= 584.404244296 Eimp-TrlogGimp= -272.486553325 Tr(Sigma*G)/2-Phidc= -305.709360142 = 70.3209923241 sum_i Sigma_oo(i)*n(i)/2= 283.804684897 *n/2= 285.983899633 :EORB -22.4692255061 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487341750 Ry :2S 001: 2S -71.166346569 Ry :2PP001: 2P* -61.950817475 Ry :2P 001: 2P -60.665643999 Ry :3S 001: 3S -7.199207040 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656892478 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859284 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.730087 0.000000 19932.474732 19938.204819 :RTO002: 2 14.933104 0.000000 304.070477 319.003581 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8392133 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2513543 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9095975 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8349451 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2555175 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9095373 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0051261 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001327 :DIS : CHARGE DISTANCE ( 0.0051261 for atom 1 spin 1) 0.0026294 :BIG check (qbig,qrms,qtot) 0.171D-02 0.256D-02 0.263D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.214282817325508E-007 2 :PLANE: INTERSTITIAL TOTAL 4.11214 DISTAN 0.169D-01 % :CHARG: CLM CHARGE TOTAL 2.90901 DISTAN 0.282D-01 % :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.311D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 231 :INFO : Bounds 0.263D-01 0.200D+00 0.108D+01 0.263D-01 :DIRM : MEMORY 8/8 RESCALE 3.106 RED 1.193 PRED 0.067 NEXT 0.092 :INFO : DMIXM and Projections 0.263D-01 0.922D-01 :DIRP : |BROYD|= 0.733D-02 |PRATT|= 0.317D-03 ANGLE= 5.7 DEGREES :DIRB : |BROYD|= 0.191D-01 |PRATT|= 0.100D-02 ANGLE= 48.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8372918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2536848 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9090234 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.42072784 ------- NiO.scf0 -------- --------- :ITE252:252. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35718E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54802E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580066E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580066E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4703850E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4703850E-03 :DEN : DENSITY INTEGRAL = -1366.49551296 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43750 -2.43750 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53121 -2.43750 -1.09372 v5,v5c,v5x -3.53121 -2.43750 -1.09372 :VZERY:v0,v0c,v0x -0.81863 0.00000 -0.81863 v5,v5c,v5x -0.81863 0.00000 -0.81863 :VZERX:v0,v0c,v0x -0.81863 0.00000 -0.81863 v5,v5c,v5x -0.81863 0.00000 -0.81863 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2996 E(BOTTOM)= -4.359 E(TOP)= -4.240 1 2 160 LOCAL ORBITAL :E2_0001: E( 2)= 0.2520 E(BOTTOM)= -0.047 E(TOP)= 0.551 0 1 127 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)= -0.8157 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2858686 -4.2858686 -4.2858686 -0.9372483 0.2676940 :EIG00006: 0.2676940 0.2676940 0.2865913 0.2865913 0.3452970 :EIG00011: 0.3452970 0.3452970 0.6235051 1.8031588 1.9091045 :EIG00016: 1.9091045 1.9091045 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254686 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7569 0.0301 0.0000 0.0000 0.0000 2.1128 5.6441 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: 0.0278 -0.8551 6.0141 -4.2693 0.4940 -0.0803 0.0038 -0.8275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2089 0.3115 0.2096 0.3196 7.2630 0.2026 0.0263 0.3091 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909150 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1300 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6700 -0.8428 0.0068 -0.7411 0.0009 -2.4740 0.0010 -1.1654 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0644 0.3540 4.1232 0.3260 0.0322 0.2745 0.0075 0.2257 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.002510 :SUM : SUM OF EIGENVALUES = -23.866505075 :XSUM : SUM OF EIGENVALUES = -29.927672967 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.694884154 Phidc= 584.404244296 Eimp-TrlogGimp= -272.486553325 Tr(Sigma*G)/2-Phidc= -305.709360142 = 70.3209923241 sum_i Sigma_oo(i)*n(i)/2= 283.804684897 *n/2= 285.983899633 :EORB -22.4692255061 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487773613 Ry :2S 001: 2S -71.166925629 Ry :2PP001: 2P* -61.951378445 Ry :2P 001: 2P -60.666206753 Ry :3S 001: 3S -7.199743881 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656467308 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859346 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.731748 0.000000 19932.477541 19938.209289 :RTO002: 2 14.933280 0.000000 304.070351 319.003630 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8388071 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2532794 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091499 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00124 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8372918 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2536848 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9090234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005952 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003762 :DIS : CHARGE DISTANCE ( 0.0005952 for atom 1 spin 1) 0.0004857 :BIG check (qbig,qrms,qtot) 0.198D-03 0.352D-03 0.486D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.837446838755315E-009 2 :PLANE: INTERSTITIAL TOTAL 4.11779 DISTAN 0.259D-02 % :CHARG: CLM CHARGE TOTAL 2.90892 DISTAN 0.343D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.306D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 232 :INFO : Bounds 0.525D-01 0.200D+00 0.162D+00 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 3.063 RED 0.125 PRED 0.092 NEXT 0.616 :INFO : DMIXM and Projections 0.525D-01 0.616D+00 :DIRP : |BROYD|= 0.200D-02 |PRATT|= 0.956D-04 ANGLE= 39.7 DEGREES :DIRB : |BROYD|= 0.317D-02 |PRATT|= 0.251D-03 ANGLE= 55.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8377750 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2533107 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9089143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.42064831 ------- NiO.scf0 -------- --------- :ITE253:253. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35730E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54818E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580110E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580110E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4692862E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4692862E-03 :DEN : DENSITY INTEGRAL = -1366.49340123 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43820 -2.43820 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53209 -2.43820 -1.09389 v5,v5c,v5x -3.53209 -2.43820 -1.09389 :VZERY:v0,v0c,v0x -0.81870 0.00000 -0.81870 v5,v5c,v5x -0.81870 0.00000 -0.81870 :VZERX:v0,v0c,v0x -0.81870 0.00000 -0.81870 v5,v5c,v5x -0.81870 0.00000 -0.81870 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2997 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 160 LOCAL ORBITAL :E2_0001: E( 2)= 0.2520 E(BOTTOM)= -0.047 E(TOP)= 0.551 0 1 128 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)= -0.8156 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2859660 -4.2859660 -4.2859660 -0.9371446 0.2676398 :EIG00006: 0.2676398 0.2676398 0.2865292 0.2865292 0.3453964 :EIG00011: 0.3453964 0.3453964 0.6236002 1.8032948 1.9091898 :EIG00016: 1.9091898 1.9091898 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.244379 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7466 0.0301 0.0000 0.0000 0.0000 2.1140 5.6326 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: 0.0838 -0.3050 6.0223 -4.2636 0.0383 -0.7053 0.0044 -0.7097 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1529 0.1059 0.2014 0.1176 7.7083 0.3224 0.0256 0.1678 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909236 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1301 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6731 -0.8412 0.2599 -0.0469 0.0010 -2.1479 0.0003 -3.1942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2580 3.8702 0.1638 0.0320 0.2965 0.0081 0.3050 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.991853 :SUM : SUM OF EIGENVALUES = -23.869974482 :XSUM : SUM OF EIGENVALUES = -29.937177770 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.657347081 Phidc= 584.561920387 Eimp-TrlogGimp= -272.562705902 Tr(Sigma*G)/2-Phidc= -305.904573306 = 70.3169967427 sum_i Sigma_oo(i)*n(i)/2= 283.770220662 *n/2= 286.044806206 :EORB -22.4835734103 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487953038 Ry :2S 001: 2S -71.167091525 Ry :2PP001: 2P* -61.951546693 Ry :2P 001: 2P -60.666374750 Ry :3S 001: 3S -7.199848231 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656438784 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859360 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.731914 0.000000 19932.479569 19938.211482 :RTO002: 2 14.933754 0.000000 304.070449 319.004202 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8381188 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2429728 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092360 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99033 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8377750 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2533107 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9089143 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0135588 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002884 :DIS : CHARGE DISTANCE ( 0.0135588 for atom 1 spin 1) 0.0069236 :BIG check (qbig,qrms,qtot) 0.452D-02 0.678D-02 0.692D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.855456376464982E-007 2 :PLANE: INTERSTITIAL TOTAL 4.11926 DISTAN 0.402D-01 % :CHARG: CLM CHARGE TOTAL 2.90891 DISTAN 0.700D-01 % :REDuction and DMIX in Broyd: 1.0862 0.2000 :INFO : Dynamic rescale 0.307D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 233 :INFO : Bounds 0.263D-01 0.200D+00 0.278D+01 0.263D-01 :DIRM : MEMORY 8/8 RESCALE 3.072 RED 9.999 PRED 0.616 NEXT 0.036 :INFO : DMIXM and Projections 0.263D-01 0.359D-01 :DIRP : |BROYD|= 0.470D-02 |PRATT|= 0.745D-03 ANGLE= 172.9 DEGREES :DIRB : |BROYD|= 0.877D-02 |PRATT|= 0.248D-02 ANGLE= 129.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8364759 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2543610 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091631 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43820466 ------- NiO.scf0 -------- --------- :ITE254:254. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35700E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54777E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579807E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579807E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4703768E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4703768E-03 :DEN : DENSITY INTEGRAL = -1366.49877958 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43640 -2.43640 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52990 -2.43640 -1.09350 v5,v5c,v5x -3.52990 -2.43640 -1.09350 :VZERY:v0,v0c,v0x -0.81851 0.00000 -0.81851 v5,v5c,v5x -0.81851 0.00000 -0.81851 :VZERX:v0,v0c,v0x -0.81851 0.00000 -0.81851 v5,v5c,v5x -0.81851 0.00000 -0.81851 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2994 E(BOTTOM)= -4.359 E(TOP)= -4.240 1 2 158 LOCAL ORBITAL :E2_0001: E( 2)= 0.2522 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 132 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)= -0.8159 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2856703 -4.2856703 -4.2856703 -0.9374342 0.2678213 :EIG00006: 0.2678213 0.2678213 0.2867265 0.2867265 0.3451083 :EIG00011: 0.3451083 0.3451083 0.6233586 1.8029668 1.9089847 :EIG00016: 1.9089847 1.9089847 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.243542 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7458 0.0301 0.0000 0.0000 0.0000 2.1134 5.6325 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: 0.0868 -0.2945 6.0230 -4.2628 0.0386 -0.7000 0.0045 -0.6953 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1498 0.1079 0.2007 0.1178 7.7073 0.3226 0.0255 0.1683 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909498 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1303 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6735 -0.8412 0.2765 -0.0443 0.0011 -2.0967 0.0004 -3.1602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0609 0.2598 3.8538 0.1643 0.0320 0.2967 0.0081 0.3053 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.991358 :SUM : SUM OF EIGENVALUES = -23.868914712 :XSUM : SUM OF EIGENVALUES = -29.935625912 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.657347081 Phidc= 584.561920387 Eimp-TrlogGimp= -272.562705902 Tr(Sigma*G)/2-Phidc= -305.904573306 = 70.3169967427 sum_i Sigma_oo(i)*n(i)/2= 283.770220662 *n/2= 286.044806206 :EORB -22.4835734103 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487566993 Ry :2S 001: 2S -71.166681518 Ry :2PP001: 2P* -61.951138743 Ry :2P 001: 2P -60.665966624 Ry :3S 001: 3S -7.199534080 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656633587 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859322 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.730974 0.000000 19932.475984 19938.206958 :RTO002: 2 14.933652 0.000000 304.070351 319.004003 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8383702 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2421352 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9094977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8364759 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2543610 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091631 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0159695 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003173 :DIS : CHARGE DISTANCE ( 0.0159695 for atom 1 spin 1) 0.0081434 :BIG check (qbig,qrms,qtot) 0.532D-02 0.799D-02 0.814D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.001840043279339E-006 2 :PLANE: INTERSTITIAL TOTAL 4.11572 DISTAN 0.486D-01 % :CHARG: CLM CHARGE TOTAL 2.90895 DISTAN 0.824D-01 % :REDuction and DMIX in Broyd: 1.0838 0.2000 :INFO : Dynamic rescale 0.308D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 234 :INFO : Bounds 0.223D-01 0.200D+00 0.405D+01 0.223D-01 :DIRM : MEMORY 8/8 RESCALE 3.076 RED 1.180 PRED 0.036 NEXT 0.025 :INFO : DMIXM and Projections 0.223D-01 0.247D-01 :DIRP : |BROYD|= 0.502D-02 |PRATT|= 0.764D-03 ANGLE= 8.7 DEGREES :DIRB : |BROYD|= 0.875D-02 |PRATT|= 0.248D-02 ANGLE= 49.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.022 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8377577 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2533156 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9089267 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43824404 ------- NiO.scf0 -------- --------- :ITE255:255. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35730E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54820E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580018E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580018E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685511E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685511E-03 :DEN : DENSITY INTEGRAL = -1366.49336146 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43822 -2.43822 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53214 -2.43822 -1.09392 v5,v5c,v5x -3.53214 -2.43822 -1.09392 :VZERY:v0,v0c,v0x -0.81870 0.00000 -0.81870 v5,v5c,v5x -0.81870 0.00000 -0.81870 :VZERX:v0,v0c,v0x -0.81870 0.00000 -0.81870 v5,v5c,v5x -0.81870 0.00000 -0.81870 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2997 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2520 E(BOTTOM)= -0.047 E(TOP)= 0.551 0 1 123 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)= -0.8156 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2859589 -4.2859589 -4.2859589 -0.9371306 0.2676483 :EIG00006: 0.2676483 0.2676483 0.2865366 0.2865366 0.3454107 :EIG00011: 0.3454107 0.3454107 0.6236132 1.8033091 1.9092002 :EIG00016: 1.9092002 1.9092002 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.244457 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7467 0.0301 0.0000 0.0000 0.0000 2.1140 5.6327 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: 0.0838 -0.3050 6.0223 -4.2636 0.0383 -0.7053 0.0044 -0.7097 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1529 0.1059 0.2014 0.1176 7.7084 0.3224 0.0256 0.1678 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909194 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1301 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6731 -0.8412 0.2599 -0.0469 0.0010 -2.1479 0.0003 -3.1942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2580 3.8702 0.1638 0.0320 0.2965 0.0081 0.3050 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.991826 :SUM : SUM OF EIGENVALUES = -23.869770324 :XSUM : SUM OF EIGENVALUES = -29.936810740 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.657347081 Phidc= 584.561920387 Eimp-TrlogGimp= -272.562705902 Tr(Sigma*G)/2-Phidc= -305.904573306 = 70.3169967427 sum_i Sigma_oo(i)*n(i)/2= 283.770220662 *n/2= 286.044806206 :EORB -22.4835734103 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488001104 Ry :2S 001: 2S -71.167113003 Ry :2PP001: 2P* -61.951571811 Ry :2P 001: 2P -60.666399498 Ry :3S 001: 3S -7.199841227 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656432274 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859361 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.731960 0.000000 19932.480365 19938.212326 :RTO002: 2 14.933461 0.000000 304.070490 319.003951 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8381215 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2430502 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091942 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99037 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8377577 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2533156 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9089267 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0134233 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002594 :DIS : CHARGE DISTANCE ( 0.0134233 for atom 1 spin 1) 0.0068413 :BIG check (qbig,qrms,qtot) 0.447D-02 0.671D-02 0.684D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.652851166038529E-007 2 :PLANE: INTERSTITIAL TOTAL 4.11943 DISTAN 0.396D-01 % :CHARG: CLM CHARGE TOTAL 2.90891 DISTAN 0.694D-01 % :REDuction and DMIX in Broyd: 1.0864 0.2000 :INFO : Dynamic rescale 0.309D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 235 :INFO : Bounds 0.265D-01 0.200D+00 0.322D+01 0.265D-01 :DIRM : MEMORY 8/8 RESCALE 3.086 RED 0.840 PRED 0.025 NEXT 0.031 :INFO : DMIXM and Projections 0.265D-01 0.311D-01 :DIRP : |BROYD|= 0.269D-02 |PRATT|= 0.744D-03 ANGLE= 5.4 DEGREES :DIRB : |BROYD|= 0.545D-02 |PRATT|= 0.248D-02 ANGLE= 50.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8385689 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2526658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9087652 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43822202 ------- NiO.scf0 -------- --------- :ITE256:256. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35748E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54844E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580270E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580270E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4683474E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4683474E-03 :DEN : DENSITY INTEGRAL = -1366.48992703 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43931 -2.43931 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53345 -2.43931 -1.09414 v5,v5c,v5x -3.53345 -2.43931 -1.09414 :VZERY:v0,v0c,v0x -0.81881 0.00000 -0.81881 v5,v5c,v5x -0.81881 0.00000 -0.81881 :VZERX:v0,v0c,v0x -0.81881 0.00000 -0.81881 v5,v5c,v5x -0.81881 0.00000 -0.81881 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2999 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2518 E(BOTTOM)= -0.047 E(TOP)= 0.551 0 1 127 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)= -0.8154 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2861491 -4.2861491 -4.2861491 -0.9369634 0.2675282 :EIG00006: 0.2675282 0.2675282 0.2864073 0.2864073 0.3455763 :EIG00011: 0.3455763 0.3455763 0.6237520 1.8035014 1.9093187 :EIG00016: 1.9093187 1.9093187 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.245302 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7475 0.0301 0.0000 0.0000 0.0000 2.1145 5.6330 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: 0.0838 -0.3048 6.0223 -4.2638 0.0383 -0.7051 0.0044 -0.7095 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1529 0.1059 0.2014 0.1177 7.7092 0.3223 0.0256 0.1678 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909066 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1300 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6731 -0.8410 0.2599 -0.0468 0.0010 -2.1476 0.0003 -3.1941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2580 3.8701 0.1639 0.0320 0.2964 0.0081 0.3049 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.992166 :SUM : SUM OF EIGENVALUES = -23.870607245 :XSUM : SUM OF EIGENVALUES = -29.938101802 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.657347081 Phidc= 584.561920387 Eimp-TrlogGimp= -272.562705902 Tr(Sigma*G)/2-Phidc= -305.904573306 = 70.3169967427 sum_i Sigma_oo(i)*n(i)/2= 283.770220662 *n/2= 286.044806206 :EORB -22.4835734103 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488214386 Ry :2S 001: 2S -71.167357687 Ry :2PP001: 2P* -61.951812977 Ry :2P 001: 2P -60.666641002 Ry :3S 001: 3S -7.200042928 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656323995 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859384 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732501 0.000000 19932.482119 19938.214620 :RTO002: 2 14.933659 0.000000 304.070530 319.004189 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8379621 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2438962 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9090659 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99092 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8385689 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2526658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9087652 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0114654 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002651 :DIS : CHARGE DISTANCE ( 0.0114654 for atom 1 spin 1) 0.0058652 :BIG check (qbig,qrms,qtot) 0.382D-02 0.573D-02 0.587D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.731720897386171E-007 2 :PLANE: INTERSTITIAL TOTAL 4.12148 DISTAN 0.334D-01 % :CHARG: CLM CHARGE TOTAL 2.90889 DISTAN 0.594D-01 % :REDuction and DMIX in Broyd: 1.0883 0.2000 :INFO : Dynamic rescale 0.304D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 236 :INFO : Bounds 0.310D-01 0.200D+00 0.275D+01 0.310D-01 :DIRM : MEMORY 8/8 RESCALE 3.043 RED 0.854 PRED 0.031 NEXT 0.036 :INFO : DMIXM and Projections 0.310D-01 0.363D-01 :DIRP : |BROYD|= 0.350D-03 |PRATT|= 0.724D-03 ANGLE= 170.4 DEGREES :DIRB : |BROYD|= 0.579D-03 |PRATT|= 0.248D-02 ANGLE= 130.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8384817 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2527398 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9087785 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43817564 ------- NiO.scf0 -------- --------- :ITE257:257. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35746E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54841E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580249E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580249E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685373E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685373E-03 :DEN : DENSITY INTEGRAL = -1366.49030907 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43919 -2.43919 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53330 -2.43919 -1.09411 v5,v5c,v5x -3.53330 -2.43919 -1.09411 :VZERY:v0,v0c,v0x -0.81880 0.00000 -0.81880 v5,v5c,v5x -0.81880 0.00000 -0.81880 :VZERX:v0,v0c,v0x -0.81880 0.00000 -0.81880 v5,v5c,v5x -0.81880 0.00000 -0.81880 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2999 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2519 E(BOTTOM)= -0.047 E(TOP)= 0.551 0 1 128 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)= -0.8155 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 186 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2861285 -4.2861285 -4.2861285 -0.9369855 0.2675406 :EIG00006: 0.2675406 0.2675406 0.2864212 0.2864212 0.3455540 :EIG00011: 0.3455540 0.3455540 0.6237339 1.8034774 1.9093036 :EIG00016: 1.9093036 1.9093036 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.245048 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7472 0.0301 0.0000 0.0000 0.0000 2.1144 5.6329 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: 0.0838 -0.3049 6.0223 -4.2637 0.0383 -0.7051 0.0044 -0.7095 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1529 0.1059 0.2014 0.1177 7.7090 0.3223 0.0256 0.1678 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909101 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1300 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6731 -0.8410 0.2599 -0.0468 0.0010 -2.1476 0.0003 -3.1941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2580 3.8701 0.1639 0.0320 0.2964 0.0081 0.3050 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.992129 :SUM : SUM OF EIGENVALUES = -23.870552039 :XSUM : SUM OF EIGENVALUES = -29.938023519 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.657347081 Phidc= 584.561920387 Eimp-TrlogGimp= -272.562705902 Tr(Sigma*G)/2-Phidc= -305.904573306 = 70.3169967427 sum_i Sigma_oo(i)*n(i)/2= 283.770220662 *n/2= 286.044806206 :EORB -22.4835734103 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488182871 Ry :2S 001: 2S -71.167326784 Ry :2PP001: 2P* -61.951781911 Ry :2P 001: 2P -60.666609955 Ry :3S 001: 3S -7.200021003 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656340553 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859381 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732415 0.000000 19932.481804 19938.214219 :RTO002: 2 14.933829 0.000000 304.070520 319.004349 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8379774 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2436415 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9091014 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99072 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8384817 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2527398 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9087785 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0119138 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002714 :DIS : CHARGE DISTANCE ( 0.0119138 for atom 1 spin 1) 0.0060926 :BIG check (qbig,qrms,qtot) 0.397D-02 0.596D-02 0.609D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.109553953392477E-007 2 :PLANE: INTERSTITIAL TOTAL 4.12122 DISTAN 0.347D-01 % :CHARG: CLM CHARGE TOTAL 2.90889 DISTAN 0.616D-01 % :REDuction and DMIX in Broyd: 1.0879 0.2000 :INFO : Dynamic rescale 0.305D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 237 :INFO : Bounds 0.299D-01 0.200D+00 0.412D+01 0.299D-01 :DIRM : MEMORY 8/8 RESCALE 3.049 RED 1.038 PRED 0.036 NEXT 0.024 :INFO : DMIXM and Projections 0.299D-01 0.243D-01 :DIRP : |BROYD|= 0.845D-02 |PRATT|= 0.727D-03 ANGLE= 174.4 DEGREES :DIRB : |BROYD|= 0.175D-01 |PRATT|= 0.248D-02 ANGLE= 127.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8359508 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2547466 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9093026 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43818058 ------- NiO.scf0 -------- --------- :ITE258:258. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35690E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54765E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579596E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579596E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4688386E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4688386E-03 :DEN : DENSITY INTEGRAL = -1366.49976385 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43574 -2.43574 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52916 -2.43574 -1.09342 v5,v5c,v5x -3.52916 -2.43574 -1.09342 :VZERY:v0,v0c,v0x -0.81844 0.00000 -0.81844 v5,v5c,v5x -0.81844 0.00000 -0.81844 :VZERX:v0,v0c,v0x -0.81844 0.00000 -0.81844 v5,v5c,v5x -0.81844 0.00000 -0.81844 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2993 E(BOTTOM)= -4.359 E(TOP)= -4.239 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2522 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 134 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)= -0.8160 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2855723 -4.2855723 -4.2855723 -0.9375208 0.2678849 :EIG00006: 0.2678849 0.2678849 0.2867905 0.2867905 0.3450217 :EIG00011: 0.3450217 0.3450217 0.6232879 1.8028711 1.9089220 :EIG00016: 1.9089220 1.9089220 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.243250 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2237 7.7455 0.0301 0.0000 0.0000 0.0000 2.1132 5.6324 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: 0.0868 -0.2946 6.0230 -4.2627 0.0386 -0.7000 0.0045 -0.6953 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1498 0.1078 0.2007 0.1177 7.7070 0.3227 0.0255 0.1682 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909566 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1304 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6735 -0.8413 0.2765 -0.0444 0.0011 -2.0968 0.0004 -3.1602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0609 0.2598 3.8538 0.1643 0.0320 0.2968 0.0081 0.3054 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.991192 :SUM : SUM OF EIGENVALUES = -23.868481276 :XSUM : SUM OF EIGENVALUES = -29.934966977 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.657347081 Phidc= 584.561920387 Eimp-TrlogGimp= -272.562705902 Tr(Sigma*G)/2-Phidc= -305.904573306 = 70.3169967427 sum_i Sigma_oo(i)*n(i)/2= 283.770220662 *n/2= 286.044806206 :EORB -22.4835734103 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487565868 Ry :2S 001: 2S -71.166612411 Ry :2PP001: 2P* -61.951078540 Ry :2P 001: 2P -60.665905528 Ry :3S 001: 3S -7.199430255 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656725855 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859311 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.730720 0.000000 19932.476625 19938.207345 :RTO002: 2 14.933589 0.000000 304.070452 319.004041 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8384561 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2418429 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9095657 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.98986 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8359508 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2547466 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9093026 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0167145 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002319 :DIS : CHARGE DISTANCE ( 0.0167145 for atom 1 spin 1) 0.0084732 :BIG check (qbig,qrms,qtot) 0.557D-02 0.836D-02 0.847D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.102300076567384E-006 2 :PLANE: INTERSTITIAL TOTAL 4.11468 DISTAN 0.510D-01 % :CHARG: CLM CHARGE TOTAL 2.90897 DISTAN 0.868D-01 % :REDuction and DMIX in Broyd: 1.0832 0.2000 :INFO : Dynamic rescale 0.305D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 238 :INFO : Bounds 0.211D-01 0.200D+00 0.369D+01 0.211D-01 :DIRM : MEMORY 8/8 RESCALE 3.054 RED 1.414 PRED 0.024 NEXT 0.027 :INFO : DMIXM and Projections 0.211D-01 0.271D-01 :DIRP : |BROYD|= 0.109D-01 |PRATT|= 0.756D-03 ANGLE= 5.4 DEGREES :DIRB : |BROYD|= 0.222D-01 |PRATT|= 0.248D-02 ANGLE= 51.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.021 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8391982 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2521452 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9086566 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43826651 ------- NiO.scf0 -------- --------- :ITE259:259. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35761E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54863E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580507E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580507E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4681842E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4681842E-03 :DEN : DENSITY INTEGRAL = -1366.48741064 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44016 -2.44016 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53446 -2.44016 -1.09429 v5,v5c,v5x -3.53446 -2.44016 -1.09429 :VZERY:v0,v0c,v0x -0.81890 0.00000 -0.81890 v5,v5c,v5x -0.81890 0.00000 -0.81890 :VZERX:v0,v0c,v0x -0.81890 0.00000 -0.81890 v5,v5c,v5x -0.81890 0.00000 -0.81890 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3001 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2517 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 133 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)= -0.8153 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 184 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2863004 -4.2863004 -4.2863004 -0.9368251 0.2674316 :EIG00006: 0.2674316 0.2674316 0.2863032 0.2863032 0.3457159 :EIG00011: 0.3457159 0.3457159 0.6238624 1.8036488 1.9094102 :EIG00016: 1.9094102 1.9094102 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.245755 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7479 0.0301 0.0000 0.0000 0.0000 2.1148 5.6331 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: 0.0838 -0.3047 6.0223 -4.2639 0.0383 -0.7050 0.0044 -0.7094 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1529 0.1060 0.2014 0.1178 7.7096 0.3222 0.0256 0.1680 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908921 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1298 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6731 -0.8409 0.2598 -0.0467 0.0010 -2.1475 0.0003 -3.1938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2581 3.8700 0.1641 0.0320 0.2963 0.0081 0.3049 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.992430 :SUM : SUM OF EIGENVALUES = -23.871242985 :XSUM : SUM OF EIGENVALUES = -29.939076974 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.657347081 Phidc= 584.561920387 Eimp-TrlogGimp= -272.562705902 Tr(Sigma*G)/2-Phidc= -305.904573306 = 70.3169967427 sum_i Sigma_oo(i)*n(i)/2= 283.770220662 *n/2= 286.044806206 :EORB -22.4835734103 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488368157 Ry :2S 001: 2S -71.167541659 Ry :2PP001: 2P* -61.951993345 Ry :2P 001: 2P -60.666821721 Ry :3S 001: 3S -7.200202917 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656209346 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859402 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733042 0.000000 19932.483247 19938.216290 :RTO002: 2 14.933664 0.000000 304.070542 319.004206 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8378539 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2443493 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9089210 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99112 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8391982 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2521452 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9086566 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0102700 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002741 :DIS : CHARGE DISTANCE ( 0.0102700 for atom 1 spin 1) 0.0052721 :BIG check (qbig,qrms,qtot) 0.342D-02 0.514D-02 0.527D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.684661011724536E-007 2 :PLANE: INTERSTITIAL TOTAL 4.12307 DISTAN 0.294D-01 % :CHARG: CLM CHARGE TOTAL 2.90888 DISTAN 0.531D-01 % :REDuction and DMIX in Broyd: 1.0895 0.2000 :INFO : Dynamic rescale 0.307D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 239 :INFO : Bounds 0.347D-01 0.200D+00 0.269D+01 0.347D-01 :DIRM : MEMORY 8/8 RESCALE 3.066 RED 0.609 PRED 0.027 NEXT 0.037 :INFO : DMIXM and Projections 0.347D-01 0.372D-01 :DIRP : |BROYD|= 0.523D-02 |PRATT|= 0.721D-03 ANGLE= 175.2 DEGREES :DIRB : |BROYD|= 0.105D-01 |PRATT|= 0.248D-02 ANGLE= 128.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8376246 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2534283 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9089471 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43814477 ------- NiO.scf0 -------- --------- :ITE260:260. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35727E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54816E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579977E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579977E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4687556E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4687556E-03 :DEN : DENSITY INTEGRAL = -1366.49364711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43802 -2.43802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53191 -2.43802 -1.09388 v5,v5c,v5x -3.53191 -2.43802 -1.09388 :VZERY:v0,v0c,v0x -0.81868 0.00000 -0.81868 v5,v5c,v5x -0.81868 0.00000 -0.81868 :VZERX:v0,v0c,v0x -0.81868 0.00000 -0.81868 v5,v5c,v5x -0.81868 0.00000 -0.81868 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2997 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2520 E(BOTTOM)= -0.047 E(TOP)= 0.551 0 1 124 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)= -0.8157 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2859333 -4.2859333 -4.2859333 -0.9371666 0.2676628 :EIG00006: 0.2676628 0.2676628 0.2865532 0.2865532 0.3453736 :EIG00011: 0.3453736 0.3453736 0.6235845 1.8032738 1.9091766 :EIG00016: 1.9091766 1.9091766 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.244479 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7467 0.0301 0.0000 0.0000 0.0000 2.1140 5.6328 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: 0.0838 -0.3050 6.0223 -4.2636 0.0383 -0.7053 0.0044 -0.7097 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1529 0.1059 0.2014 0.1175 7.7084 0.3224 0.0256 0.1678 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909240 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1301 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6731 -0.8412 0.2599 -0.0470 0.0010 -2.1479 0.0003 -3.1943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2580 3.8703 0.1638 0.0320 0.2965 0.0081 0.3051 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.991792 :SUM : SUM OF EIGENVALUES = -23.869765312 :XSUM : SUM OF EIGENVALUES = -29.936835466 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.657347081 Phidc= 584.561920387 Eimp-TrlogGimp= -272.562705902 Tr(Sigma*G)/2-Phidc= -305.904573306 = 70.3169967427 sum_i Sigma_oo(i)*n(i)/2= 283.770220662 *n/2= 286.044806206 :EORB -22.4835734103 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487972883 Ry :2S 001: 2S -71.167080501 Ry :2PP001: 2P* -61.951539808 Ry :2P 001: 2P -60.666367448 Ry :3S 001: 3S -7.199814027 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656473054 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859357 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.731808 0.000000 19932.480119 19938.211928 :RTO002: 2 14.933493 0.000000 304.070495 319.003987 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8381378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2430731 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9092405 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99045 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8376246 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2534283 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9089471 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0134698 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002625 :DIS : CHARGE DISTANCE ( 0.0134698 for atom 1 spin 1) 0.0068662 :BIG check (qbig,qrms,qtot) 0.449D-02 0.674D-02 0.687D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.813168866041693E-007 2 :PLANE: INTERSTITIAL TOTAL 4.11903 DISTAN 0.401D-01 % :CHARG: CLM CHARGE TOTAL 2.90892 DISTAN 0.697D-01 % :REDuction and DMIX in Broyd: 1.0864 0.2000 :INFO : Dynamic rescale 0.307D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 240 :INFO : Bounds 0.264D-01 0.200D+00 0.355D+01 0.264D-01 :DIRM : MEMORY 8/8 RESCALE 3.073 RED 1.316 PRED 0.037 NEXT 0.028 :INFO : DMIXM and Projections 0.264D-01 0.282D-01 :DIRP : |BROYD|= 0.587D-02 |PRATT|= 0.746D-03 ANGLE= 6.4 DEGREES :DIRB : |BROYD|= 0.124D-01 |PRATT|= 0.248D-02 ANGLE= 50.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8394070 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2519780 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9086150 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43821617 ------- NiO.scf0 -------- --------- :ITE261:261. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35765E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54870E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580530E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580530E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4684728E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4684728E-03 :DEN : DENSITY INTEGRAL = -1366.48557210 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44042 -2.44042 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53478 -2.44042 -1.09436 v5,v5c,v5x -3.53478 -2.44042 -1.09436 :VZERY:v0,v0c,v0x -0.81893 0.00000 -0.81893 v5,v5c,v5x -0.81893 0.00000 -0.81893 :VZERX:v0,v0c,v0x -0.81893 0.00000 -0.81893 v5,v5c,v5x -0.81893 0.00000 -0.81893 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3001 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2517 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 132 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)= -0.8153 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2863730 -4.2863730 -4.2863730 -0.9367919 0.2673806 :EIG00006: 0.2673806 0.2673806 0.2862523 0.2862523 0.3457465 :EIG00011: 0.3457465 0.3457465 0.6238895 1.8036935 1.9094330 :EIG00016: 1.9094330 1.9094330 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.245753 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7479 0.0301 0.0000 0.0000 0.0000 2.1149 5.6330 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: 0.0838 -0.3047 6.0223 -4.2640 0.0383 -0.7050 0.0044 -0.7094 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1529 0.1060 0.2014 0.1178 7.7096 0.3222 0.0256 0.1680 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908889 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1298 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6730 -0.8408 0.2598 -0.0467 0.0010 -2.1474 0.0003 -3.1938 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0613 0.2581 3.8700 0.1641 0.0320 0.2963 0.0081 0.3048 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.992574 :SUM : SUM OF EIGENVALUES = -23.871825740 :XSUM : SUM OF EIGENVALUES = -29.940045173 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.657347081 Phidc= 584.561920387 Eimp-TrlogGimp= -272.562705902 Tr(Sigma*G)/2-Phidc= -305.904573306 = 70.3169967427 sum_i Sigma_oo(i)*n(i)/2= 283.770220662 *n/2= 286.044806206 :EORB -22.4835734103 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488471708 Ry :2S 001: 2S -71.167645349 Ry :2PP001: 2P* -61.952097302 Ry :2P 001: 2P -60.666925646 Ry :3S 001: 3S -7.200279406 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656225413 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859409 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733113 0.000000 19932.484170 19938.217283 :RTO002: 2 14.933624 0.000000 304.070595 319.004219 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8377922 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2443466 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9088891 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99103 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8394070 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2519780 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9086150 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0100049 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002463 :DIS : CHARGE DISTANCE ( 0.0100049 for atom 1 spin 1) 0.0051256 :BIG check (qbig,qrms,qtot) 0.333D-02 0.500D-02 0.513D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.541377603873082E-007 2 :PLANE: INTERSTITIAL TOTAL 4.12350 DISTAN 0.289D-01 % :CHARG: CLM CHARGE TOTAL 2.90887 DISTAN 0.516D-01 % :REDuction and DMIX in Broyd: 1.0898 0.2000 :INFO : Dynamic rescale 0.313D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 241 :INFO : Bounds 0.357D-01 0.200D+00 0.345D+01 0.357D-01 :DIRM : MEMORY 8/8 RESCALE 3.130 RED 0.739 PRED 0.028 NEXT 0.029 :INFO : DMIXM and Projections 0.357D-01 0.290D-01 :DIRP : |BROYD|= 0.143D-01 |PRATT|= 0.742D-03 ANGLE= 7.3 DEGREES :DIRB : |BROYD|= 0.298D-01 |PRATT|= 0.248D-02 ANGLE= 50.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8437045 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2484051 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9078903 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43811219 ------- NiO.scf0 -------- --------- :ITE262:262. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35856E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.55002E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582046E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582046E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4671986E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4671986E-03 :DEN : DENSITY INTEGRAL = -1366.46352166 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44616 -2.44616 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54165 -2.44616 -1.09549 v5,v5c,v5x -3.54165 -2.44616 -1.09549 :VZERY:v0,v0c,v0x -0.81954 0.00000 -0.81954 v5,v5c,v5x -0.81954 0.00000 -0.81954 :VZERX:v0,v0c,v0x -0.81954 0.00000 -0.81954 v5,v5c,v5x -0.81954 0.00000 -0.81954 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3013 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2508 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 131 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)= -0.8143 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2875193 -4.2875193 -4.2875193 -0.9358852 0.2666300 :EIG00006: 0.2666300 0.2666300 0.2854526 0.2854526 0.3466503 :EIG00011: 0.3466503 0.3466503 0.6246147 1.8046999 1.9100339 :EIG00016: 1.9100339 1.9100339 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.249788 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2369 6.2238 7.7517 0.0301 0.0000 0.0000 0.0000 2.1176 5.6342 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: 0.0838 -0.3039 6.0223 -4.2651 0.0384 -0.7041 0.0044 -0.7085 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1530 0.1064 0.2015 0.1183 7.7134 0.3215 0.0256 0.1683 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908001 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1291 0.0330 0.0084 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6730 -0.8399 0.2598 -0.0460 0.0010 -2.1458 0.0003 -3.1926 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0614 0.2581 3.8693 0.1646 0.0320 0.2960 0.0081 0.3042 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.994692 :SUM : SUM OF EIGENVALUES = -23.877802988 :XSUM : SUM OF EIGENVALUES = -29.949567942 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.657347081 Phidc= 584.561920387 Eimp-TrlogGimp= -272.562705902 Tr(Sigma*G)/2-Phidc= -305.904573306 = 70.3169967427 sum_i Sigma_oo(i)*n(i)/2= 283.770220662 *n/2= 286.044806206 :EORB -22.4835734103 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489807540 Ry :2S 001: 2S -71.169127539 Ry :2PP001: 2P* -61.953563595 Ry :2P 001: 2P -60.668393453 Ry :3S 001: 3S -7.201490489 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655663961 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859539 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.736519 0.000000 19932.494920 19938.231439 :RTO002: 2 14.933827 0.000000 304.070950 319.004778 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8369486 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2483834 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080010 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99333 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8437045 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2484051 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9078903 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000881 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001455 :DIS : CHARGE DISTANCE ( 0.0001455 for atom 2 spin 1) 0.0001168 :BIG check (qbig,qrms,qtot) 0.485D-04 0.850D-04 0.117D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.524981589703841E-010 2 :PLANE: INTERSTITIAL TOTAL 4.13409 DISTAN 0.149D-02 % :CHARG: CLM CHARGE TOTAL 2.90874 DISTAN 0.128D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.296D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 242 :INFO : Bounds 0.714D-01 0.200D+00 0.148D+00 0.714D-01 :DIRM : MEMORY 8/8 RESCALE 2.964 RED 0.028 PRED 0.029 NEXT 0.676 :INFO : DMIXM and Projections 0.714D-01 0.676D+00 :DIRP : |BROYD|= 0.621D-03 |PRATT|= 0.728D-04 ANGLE= 8.1 DEGREES :DIRB : |BROYD|= 0.948D-03 |PRATT|= 0.138D-03 ANGLE= 35.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8435839 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2484715 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079446 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.43777812 ------- NiO.scf0 -------- --------- :ITE263:263. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35852E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54998E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582105E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582105E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4673971E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4673971E-03 :DEN : DENSITY INTEGRAL = -1366.46273887 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44596 -2.44596 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54139 -2.44596 -1.09543 v5,v5c,v5x -3.54139 -2.44596 -1.09543 :VZERY:v0,v0c,v0x -0.81952 0.00000 -0.81952 v5,v5c,v5x -0.81952 0.00000 -0.81952 :VZERX:v0,v0c,v0x -0.81952 0.00000 -0.81952 v5,v5c,v5x -0.81952 0.00000 -0.81952 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3013 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.2508 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 134 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)= -0.8143 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2875357 -4.2875357 -4.2875357 -0.9359188 0.2666097 :EIG00006: 0.2666097 0.2666097 0.2854332 0.2854332 0.3466169 :EIG00011: 0.3466169 0.3466169 0.6245800 1.8046585 1.9100004 :EIG00016: 1.9100004 1.9100004 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254575 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7566 0.0301 0.0000 0.0000 0.0000 2.1147 5.6419 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: 0.0500 -0.4896 6.0192 -4.2673 0.2608 -0.1269 0.0039 -0.8008 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1868 0.2699 0.2046 0.2583 7.4958 0.2337 0.0262 0.2922 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907409 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1285 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6709 -0.8410 0.1065 -0.0735 0.0016 -1.3893 0.0005 -2.3474 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0635 0.3323 4.0220 0.2973 0.0314 0.2318 0.0080 0.2559 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999230 :SUM : SUM OF EIGENVALUES = -23.877515845 :XSUM : SUM OF EIGENVALUES = -29.932820421 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.736406706 Phidc= 584.912297768 Eimp-TrlogGimp= -273.088006292 Tr(Sigma*G)/2-Phidc= -306.175891062 = 70.3255590761 sum_i Sigma_oo(i)*n(i)/2= 283.843277557 *n/2= 286.251108915 :EORB -22.5035148993 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489820554 Ry :2S 001: 2S -71.169140446 Ry :2PP001: 2P* -61.953576452 Ry :2P 001: 2P -60.668406319 Ry :3S 001: 3S -7.201506395 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655708936 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859538 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.736086 0.000000 19932.494802 19938.230888 :RTO002: 2 14.933283 0.000000 304.070982 319.004265 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8372944 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2531707 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9074086 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99787 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8435839 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2484715 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079446 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0060092 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007504 :DIS : CHARGE DISTANCE ( 0.0060092 for atom 1 spin 1) 0.0033798 :BIG check (qbig,qrms,qtot) 0.200D-02 0.303D-02 0.338D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.414989202133284E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13358 DISTAN 0.182D-01 % :CHARG: CLM CHARGE TOTAL 2.90875 DISTAN 0.327D-01 % :REDuction and DMIX in Broyd: 1.0933 0.2000 :INFO : Dynamic rescale 0.297D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 243 :INFO : Bounds 0.357D-01 0.200D+00 0.263D+01 0.357D-01 :DIRM : MEMORY 8/8 RESCALE 2.972 RED 9.999 PRED 0.676 NEXT 0.038 :INFO : DMIXM and Projections 0.357D-01 0.380D-01 :DIRP : |BROYD|= 0.195D-03 |PRATT|= 0.445D-03 ANGLE= 162.3 DEGREES :DIRB : |BROYD|= 0.390D-03 |PRATT|= 0.156D-02 ANGLE= 77.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8435919 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2484814 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079267 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45690046 ------- NiO.scf0 -------- --------- :ITE264:264. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35853E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54998E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582049E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582049E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4671952E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4671952E-03 :DEN : DENSITY INTEGRAL = -1366.46338861 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44600 -2.44600 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54145 -2.44600 -1.09545 v5,v5c,v5x -3.54145 -2.44600 -1.09545 :VZERY:v0,v0c,v0x -0.81952 0.00000 -0.81952 v5,v5c,v5x -0.81952 0.00000 -0.81952 :VZERX:v0,v0c,v0x -0.81952 0.00000 -0.81952 v5,v5c,v5x -0.81952 0.00000 -0.81952 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3013 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2508 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 134 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)= -0.8143 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2875127 -4.2875127 -4.2875127 -0.9359114 0.2666302 :EIG00006: 0.2666302 0.2666302 0.2854535 0.2854535 0.3466242 :EIG00011: 0.3466242 0.3466242 0.6245904 1.8046694 1.9100115 :EIG00016: 1.9100115 1.9100115 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254461 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7565 0.0301 0.0000 0.0000 0.0000 2.1146 5.6418 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: 0.0500 -0.4896 6.0192 -4.2673 0.2608 -0.1269 0.0039 -0.8008 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1868 0.2699 0.2046 0.2583 7.4957 0.2337 0.0262 0.2922 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907420 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1285 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6709 -0.8410 0.1065 -0.0735 0.0016 -1.3893 0.0005 -2.3476 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0634 0.3323 4.0220 0.2973 0.0314 0.2318 0.0080 0.2559 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999165 :SUM : SUM OF EIGENVALUES = -23.877173976 :XSUM : SUM OF EIGENVALUES = -29.932213287 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.736406706 Phidc= 584.912297768 Eimp-TrlogGimp= -273.088006292 Tr(Sigma*G)/2-Phidc= -306.175891062 = 70.3255590761 sum_i Sigma_oo(i)*n(i)/2= 283.843277557 *n/2= 286.251108915 :EORB -22.5035148993 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489804030 Ry :2S 001: 2S -71.169118945 Ry :2PP001: 2P* -61.953555621 Ry :2P 001: 2P -60.668385419 Ry :3S 001: 3S -7.201482854 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655693505 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859537 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.736048 0.000000 19932.494835 19938.230883 :RTO002: 2 14.933385 0.000000 304.070968 319.004353 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8372964 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2530561 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9074205 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99777 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8435919 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2484814 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079267 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0058325 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007496 :DIS : CHARGE DISTANCE ( 0.0058325 for atom 1 spin 1) 0.0032910 :BIG check (qbig,qrms,qtot) 0.194D-02 0.294D-02 0.329D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.398913816448753E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13373 DISTAN 0.181D-01 % :CHARG: CLM CHARGE TOTAL 2.90875 DISTAN 0.318D-01 % :REDuction and DMIX in Broyd: 1.0934 0.2000 :INFO : Dynamic rescale 0.297D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 244 :INFO : Bounds 0.366D-01 0.200D+00 0.669D+01 0.366D-01 :DIRM : MEMORY 8/8 RESCALE 2.972 RED 0.975 PRED 0.038 NEXT 0.015 :INFO : DMIXM and Projections 0.366D-01 0.149D-01 :DIRP : |BROYD|= 0.105D-02 |PRATT|= 0.454D-03 ANGLE= 10.2 DEGREES :DIRB : |BROYD|= 0.150D-02 |PRATT|= 0.156D-02 ANGLE= 79.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8434477 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2485503 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080020 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45692907 ------- NiO.scf0 -------- --------- :ITE265:265. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35847E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54992E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582194E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582194E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4680680E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4680680E-03 :DEN : DENSITY INTEGRAL = -1366.46199030 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44571 -2.44571 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54106 -2.44571 -1.09535 v5,v5c,v5x -3.54106 -2.44571 -1.09535 :VZERY:v0,v0c,v0x -0.81949 0.00000 -0.81949 v5,v5c,v5x -0.81949 0.00000 -0.81949 :VZERX:v0,v0c,v0x -0.81949 0.00000 -0.81949 v5,v5c,v5x -0.81949 0.00000 -0.81949 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3013 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2508 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 136 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)= -0.8144 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 178 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2875541 -4.2875541 -4.2875541 -0.9359633 0.2665852 :EIG00006: 0.2665852 0.2665852 0.2854111 0.2854111 0.3465729 :EIG00011: 0.3465729 0.3465729 0.6245341 1.8046025 1.9099568 :EIG00016: 1.9099568 1.9099568 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254748 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7567 0.0301 0.0000 0.0000 0.0000 2.1148 5.6420 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: 0.0500 -0.4897 6.0192 -4.2673 0.2608 -0.1269 0.0039 -0.8009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1868 0.2699 0.2046 0.2582 7.4959 0.2337 0.0262 0.2921 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907420 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1285 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6708 -0.8410 0.1064 -0.0735 0.0016 -1.3892 0.0005 -2.3472 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0635 0.3323 4.0221 0.2972 0.0314 0.2317 0.0080 0.2559 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999317 :SUM : SUM OF EIGENVALUES = -23.878120551 :XSUM : SUM OF EIGENVALUES = -29.933927294 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.736406706 Phidc= 584.912297768 Eimp-TrlogGimp= -273.088006292 Tr(Sigma*G)/2-Phidc= -306.175891062 = 70.3255590761 sum_i Sigma_oo(i)*n(i)/2= 283.843277557 *n/2= 286.251108915 :EORB -22.5035148993 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489807458 Ry :2S 001: 2S -71.169139073 Ry :2PP001: 2P* -61.953573359 Ry :2P 001: 2P -60.668403406 Ry :3S 001: 3S -7.201523883 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655758337 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859536 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.736069 0.000000 19932.494248 19938.230317 :RTO002: 2 14.933149 0.000000 304.070992 319.004141 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8373151 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2533431 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9074199 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99808 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8434477 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2485503 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080020 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0061847 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007410 :DIS : CHARGE DISTANCE ( 0.0061847 for atom 1 spin 1) 0.0034629 :BIG check (qbig,qrms,qtot) 0.206D-02 0.311D-02 0.346D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.333508389135840E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13291 DISTAN 0.177D-01 % :CHARG: CLM CHARGE TOTAL 2.90875 DISTAN 0.336D-01 % :REDuction and DMIX in Broyd: 1.0931 0.2000 :INFO : Dynamic rescale 0.298D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 245 :INFO : Bounds 0.349D-01 0.200D+00 0.701D+01 0.349D-01 :DIRM : MEMORY 8/8 RESCALE 2.981 RED 1.050 PRED 0.015 NEXT 0.014 :INFO : DMIXM and Projections 0.349D-01 0.143D-01 :DIRP : |BROYD|= 0.139D-04 |PRATT|= 0.424D-03 ANGLE= 157.0 DEGREES :DIRB : |BROYD|= 0.472D-04 |PRATT|= 0.156D-02 ANGLE= 71.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8434466 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2485521 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080012 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45684359 ------- NiO.scf0 -------- --------- :ITE266:266. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35847E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54992E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582189E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582189E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4680386E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4680386E-03 :DEN : DENSITY INTEGRAL = -1366.46203474 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44571 -2.44571 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54107 -2.44571 -1.09535 v5,v5c,v5x -3.54107 -2.44571 -1.09535 :VZERY:v0,v0c,v0x -0.81949 0.00000 -0.81949 v5,v5c,v5x -0.81949 0.00000 -0.81949 :VZERX:v0,v0c,v0x -0.81949 0.00000 -0.81949 v5,v5c,v5x -0.81949 0.00000 -0.81949 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3013 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2508 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 132 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)= -0.8144 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2875522 -4.2875522 -4.2875522 -0.9359629 0.2665868 :EIG00006: 0.2665868 0.2665868 0.2854127 0.2854127 0.3465733 :EIG00011: 0.3465733 0.3465733 0.6245347 1.8046032 1.9099575 :EIG00016: 1.9099575 1.9099575 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254671 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7567 0.0301 0.0000 0.0000 0.0000 2.1147 5.6419 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: 0.0500 -0.4897 6.0192 -4.2673 0.2608 -0.1269 0.0039 -0.8009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1868 0.2699 0.2046 0.2582 7.4958 0.2337 0.0262 0.2921 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907417 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1285 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6708 -0.8410 0.1064 -0.0735 0.0016 -1.3892 0.0005 -2.3472 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0635 0.3323 4.0221 0.2972 0.0314 0.2317 0.0080 0.2559 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999311 :SUM : SUM OF EIGENVALUES = -23.878095495 :XSUM : SUM OF EIGENVALUES = -29.933881979 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.736406706 Phidc= 584.912297768 Eimp-TrlogGimp= -273.088006292 Tr(Sigma*G)/2-Phidc= -306.175891062 = 70.3255590761 sum_i Sigma_oo(i)*n(i)/2= 283.843277557 *n/2= 286.251108915 :EORB -22.5035148993 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489806962 Ry :2S 001: 2S -71.169137801 Ry :2PP001: 2P* -61.953572194 Ry :2P 001: 2P -60.668402230 Ry :3S 001: 3S -7.201521970 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655757523 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859536 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.736065 0.000000 19932.494262 19938.230327 :RTO002: 2 14.933130 0.000000 304.070992 319.004122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8373152 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2532661 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9074171 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99800 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8434466 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2485521 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080012 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0060808 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007449 :DIS : CHARGE DISTANCE ( 0.0060808 for atom 1 spin 1) 0.0034129 :BIG check (qbig,qrms,qtot) 0.203D-02 0.306D-02 0.341D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.291506138688761E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13292 DISTAN 0.174D-01 % :CHARG: CLM CHARGE TOTAL 2.90875 DISTAN 0.331D-01 % :REDuction and DMIX in Broyd: 1.0932 0.2000 :INFO : Dynamic rescale 0.299D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 246 :INFO : Bounds 0.354D-01 0.200D+00 0.706D+01 0.354D-01 :DIRM : MEMORY 8/8 RESCALE 2.991 RED 0.985 PRED 0.014 NEXT 0.014 :INFO : DMIXM and Projections 0.354D-01 0.142D-01 :DIRP : |BROYD|= 0.574D-04 |PRATT|= 0.425D-03 ANGLE= 163.8 DEGREES :DIRB : |BROYD|= 0.103D-03 |PRATT|= 0.157D-02 ANGLE= 134.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8434616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2485387 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079997 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45684695 ------- NiO.scf0 -------- --------- :ITE267:267. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35848E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54993E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582194E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582194E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4680007E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4680007E-03 :DEN : DENSITY INTEGRAL = -1366.46190933 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44573 -2.44573 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54109 -2.44573 -1.09536 v5,v5c,v5x -3.54109 -2.44573 -1.09536 :VZERY:v0,v0c,v0x -0.81950 0.00000 -0.81950 v5,v5c,v5x -0.81950 0.00000 -0.81950 :VZERX:v0,v0c,v0x -0.81950 0.00000 -0.81950 v5,v5c,v5x -0.81950 0.00000 -0.81950 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3013 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.2508 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 135 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)= -0.8144 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 186 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2875574 -4.2875574 -4.2875574 -0.9359594 0.2665833 :EIG00006: 0.2665833 0.2665833 0.2854089 0.2854089 0.3465767 :EIG00011: 0.3465767 0.3465767 0.6245375 1.8046073 1.9099597 :EIG00016: 1.9099597 1.9099597 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254435 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7564 0.0301 0.0000 0.0000 0.0000 2.1147 5.6417 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: 0.0500 -0.4897 6.0192 -4.2673 0.2608 -0.1269 0.0039 -0.8009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1868 0.2699 0.2046 0.2582 7.4956 0.2337 0.0262 0.2921 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907432 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1285 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6709 -0.8410 0.1064 -0.0735 0.0016 -1.3892 0.0005 -2.3471 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0635 0.3323 4.0221 0.2972 0.0314 0.2317 0.0080 0.2559 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999317 :SUM : SUM OF EIGENVALUES = -23.878132702 :XSUM : SUM OF EIGENVALUES = -29.933939459 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.736406706 Phidc= 584.912297768 Eimp-TrlogGimp= -273.088006292 Tr(Sigma*G)/2-Phidc= -306.175891062 = 70.3255590761 sum_i Sigma_oo(i)*n(i)/2= 283.843277557 *n/2= 286.251108915 :EORB -22.5035148993 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489815473 Ry :2S 001: 2S -71.169145864 Ry :2PP001: 2P* -61.953580339 Ry :2P 001: 2P -60.668410366 Ry :3S 001: 3S -7.201527492 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655756490 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859536 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.736074 0.000000 19932.494344 19938.230418 :RTO002: 2 14.933382 0.000000 304.070996 319.004379 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8373111 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2530300 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9074325 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99777 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8434616 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2485387 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079997 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0057430 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007241 :DIS : CHARGE DISTANCE ( 0.0057430 for atom 1 spin 1) 0.0032335 :BIG check (qbig,qrms,qtot) 0.191D-02 0.289D-02 0.323D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.181652274065937E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13296 DISTAN 0.166D-01 % :CHARG: CLM CHARGE TOTAL 2.90875 DISTAN 0.315D-01 % :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.301D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 247 :INFO : Bounds 0.372D-01 0.200D+00 0.783D+01 0.372D-01 :DIRM : MEMORY 8/8 RESCALE 3.006 RED 0.952 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.372D-01 0.128D-01 :DIRP : |BROYD|= 0.332D-03 |PRATT|= 0.429D-03 ANGLE= 172.0 DEGREES :DIRB : |BROYD|= 0.878D-03 |PRATT|= 0.157D-02 ANGLE= 133.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8435821 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2484341 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079838 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45684971 ------- NiO.scf0 -------- --------- :ITE268:268. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35850E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54996E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582254E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582254E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4680506E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4680506E-03 :DEN : DENSITY INTEGRAL = -1366.46109987 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44588 -2.44588 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54127 -2.44588 -1.09539 v5,v5c,v5x -3.54127 -2.44588 -1.09539 :VZERY:v0,v0c,v0x -0.81951 0.00000 -0.81951 v5,v5c,v5x -0.81951 0.00000 -0.81951 :VZERX:v0,v0c,v0x -0.81951 0.00000 -0.81951 v5,v5c,v5x -0.81951 0.00000 -0.81951 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3013 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2508 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 130 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)= -0.8143 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2875968 -4.2875968 -4.2875968 -0.9359358 0.2665559 :EIG00006: 0.2665559 0.2665559 0.2853802 0.2853802 0.3466004 :EIG00011: 0.3466004 0.3466004 0.6245550 1.8046324 1.9099735 :EIG00016: 1.9099735 1.9099735 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254562 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7565 0.0301 0.0000 0.0000 0.0000 2.1148 5.6418 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: 0.0500 -0.4898 6.0192 -4.2674 0.2609 -0.1269 0.0039 -0.8009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1869 0.2699 0.2046 0.2583 7.4957 0.2336 0.0262 0.2921 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907385 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1285 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6708 -0.8410 0.1064 -0.0735 0.0016 -1.3891 0.0005 -2.3469 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0635 0.3323 4.0221 0.2972 0.0314 0.2317 0.0080 0.2559 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999396 :SUM : SUM OF EIGENVALUES = -23.878404303 :XSUM : SUM OF EIGENVALUES = -29.934390210 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.736406706 Phidc= 584.912297768 Eimp-TrlogGimp= -273.088006292 Tr(Sigma*G)/2-Phidc= -306.175891062 = 70.3255590761 sum_i Sigma_oo(i)*n(i)/2= 283.843277557 *n/2= 286.251108915 :EORB -22.5035148993 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489857245 Ry :2S 001: 2S -71.169193778 Ry :2PP001: 2P* -61.953627534 Ry :2P 001: 2P -60.668457632 Ry :3S 001: 3S -7.201568880 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655743987 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859540 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.736183 0.000000 19932.494624 19938.230807 :RTO002: 2 14.933166 0.000000 304.071008 319.004174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8372867 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2531571 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9073845 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99783 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8435821 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2484341 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9079838 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0060543 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007496 :DIS : CHARGE DISTANCE ( 0.0060543 for atom 1 spin 1) 0.0034020 :BIG check (qbig,qrms,qtot) 0.202D-02 0.305D-02 0.340D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.287688837972000E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13321 DISTAN 0.174D-01 % :CHARG: CLM CHARGE TOTAL 2.90874 DISTAN 0.331D-01 % :REDuction and DMIX in Broyd: 1.0932 0.2000 :INFO : Dynamic rescale 0.301D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 248 :INFO : Bounds 0.354D-01 0.200D+00 0.832D+01 0.354D-01 :DIRM : MEMORY 8/8 RESCALE 3.014 RED 1.050 PRED 0.013 NEXT 0.012 :INFO : DMIXM and Projections 0.354D-01 0.120D-01 :DIRP : |BROYD|= 0.460D-03 |PRATT|= 0.428D-03 ANGLE= 3.7 DEGREES :DIRB : |BROYD|= 0.113D-02 |PRATT|= 0.157D-02 ANGLE= 49.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8434270 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2485612 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080118 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45683245 ------- NiO.scf0 -------- --------- :ITE269:269. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35847E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54992E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582198E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582198E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4679712E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4679712E-03 :DEN : DENSITY INTEGRAL = -1366.46182661 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44568 -2.44568 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54103 -2.44568 -1.09535 v5,v5c,v5x -3.54103 -2.44568 -1.09535 :VZERY:v0,v0c,v0x -0.81949 0.00000 -0.81949 v5,v5c,v5x -0.81949 0.00000 -0.81949 :VZERX:v0,v0c,v0x -0.81949 0.00000 -0.81949 v5,v5c,v5x -0.81949 0.00000 -0.81949 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3013 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2508 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 131 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)= -0.8144 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2875566 -4.2875566 -4.2875566 -0.9359672 0.2665825 :EIG00006: 0.2665825 0.2665825 0.2854081 0.2854081 0.3465689 :EIG00011: 0.3465689 0.3465689 0.6245302 1.8045983 1.9099529 :EIG00016: 1.9099529 1.9099529 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254454 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7564 0.0301 0.0000 0.0000 0.0000 2.1147 5.6417 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: 0.0500 -0.4897 6.0192 -4.2673 0.2608 -0.1269 0.0039 -0.8009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1868 0.2699 0.2046 0.2582 7.4956 0.2337 0.0262 0.2921 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907431 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1285 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6709 -0.8410 0.1064 -0.0735 0.0016 -1.3891 0.0005 -2.3471 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0635 0.3323 4.0221 0.2972 0.0314 0.2317 0.0080 0.2559 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999322 :SUM : SUM OF EIGENVALUES = -23.878189489 :XSUM : SUM OF EIGENVALUES = -29.934047940 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.736406706 Phidc= 584.912297768 Eimp-TrlogGimp= -273.088006292 Tr(Sigma*G)/2-Phidc= -306.175891062 = 70.3255590761 sum_i Sigma_oo(i)*n(i)/2= 283.843277557 *n/2= 286.251108915 :EORB -22.5035148993 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489817076 Ry :2S 001: 2S -71.169145519 Ry :2PP001: 2P* -61.953580243 Ry :2P 001: 2P -60.668410246 Ry :3S 001: 3S -7.201526405 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655766538 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859536 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.736063 0.000000 19932.494345 19938.230409 :RTO002: 2 14.933306 0.000000 304.071005 319.004311 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8373157 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2530490 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9074308 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99780 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8434270 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2485612 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080118 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0057582 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007268 :DIS : CHARGE DISTANCE ( 0.0057582 for atom 1 spin 1) 0.0032425 :BIG check (qbig,qrms,qtot) 0.192D-02 0.290D-02 0.324D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.165373805728419E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13285 DISTAN 0.165D-01 % :CHARG: CLM CHARGE TOTAL 2.90875 DISTAN 0.315D-01 % :REDuction and DMIX in Broyd: 1.0935 0.2000 :INFO : Dynamic rescale 0.303D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 249 :INFO : Bounds 0.372D-01 0.200D+00 0.114D+02 0.372D-01 :DIRM : MEMORY 8/8 RESCALE 3.027 RED 0.952 PRED 0.012 NEXT 0.009 :INFO : DMIXM and Projections 0.372D-01 0.877D-02 :DIRP : |BROYD|= 0.922D-03 |PRATT|= 0.429D-03 ANGLE= 4.5 DEGREES :DIRB : |BROYD|= 0.242D-02 |PRATT|= 0.157D-02 ANGLE= 52.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8431145 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2488050 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080805 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45684354 ------- NiO.scf0 -------- --------- :ITE270:270. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35840E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54983E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582107E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582107E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4675916E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4675916E-03 :DEN : DENSITY INTEGRAL = -1366.46276981 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44527 -2.44527 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54055 -2.44527 -1.09528 v5,v5c,v5x -3.54055 -2.44527 -1.09528 :VZERY:v0,v0c,v0x -0.81945 0.00000 -0.81945 v5,v5c,v5x -0.81945 0.00000 -0.81945 :VZERX:v0,v0c,v0x -0.81945 0.00000 -0.81945 v5,v5c,v5x -0.81945 0.00000 -0.81945 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3012 E(BOTTOM)= -4.361 E(TOP)= -4.241 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.2508 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 131 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)= -0.8144 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 182 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2874908 -4.2874908 -4.2874908 -0.9360300 0.2666243 :EIG00006: 0.2666243 0.2666243 0.2854515 0.2854515 0.3465058 :EIG00011: 0.3465058 0.3465058 0.6244793 1.8045307 1.9099094 :EIG00016: 1.9099094 1.9099094 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254385 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7564 0.0301 0.0000 0.0000 0.0000 2.1146 5.6418 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: 0.0500 -0.4897 6.0192 -4.2673 0.2607 -0.1270 0.0039 -0.8009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1868 0.2699 0.2046 0.2582 7.4957 0.2337 0.0262 0.2921 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907481 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1286 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6709 -0.8411 0.1065 -0.0736 0.0016 -1.3893 0.0005 -2.3476 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0635 0.3323 4.0221 0.2972 0.0314 0.2317 0.0080 0.2559 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999215 :SUM : SUM OF EIGENVALUES = -23.877933035 :XSUM : SUM OF EIGENVALUES = -29.933669183 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.736406706 Phidc= 584.912297768 Eimp-TrlogGimp= -273.088006292 Tr(Sigma*G)/2-Phidc= -306.175891062 = 70.3255590761 sum_i Sigma_oo(i)*n(i)/2= 283.843277557 *n/2= 286.251108915 :EORB -22.5035148993 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489767153 Ry :2S 001: 2S -71.169074219 Ry :2PP001: 2P* -61.953511621 Ry :2P 001: 2P -60.668341359 Ry :3S 001: 3S -7.201456681 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655823976 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859528 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.735851 0.000000 19932.494074 19938.229925 :RTO002: 2 14.933169 0.000000 304.071026 319.004195 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8373687 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2529807 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9074810 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99783 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8431145 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2488050 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080805 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0054422 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007132 :DIS : CHARGE DISTANCE ( 0.0054422 for atom 1 spin 1) 0.0030777 :BIG check (qbig,qrms,qtot) 0.181D-02 0.274D-02 0.308D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.894303336969265E-008 2 :PLANE: INTERSTITIAL TOTAL 4.13211 DISTAN 0.152D-01 % :CHARG: CLM CHARGE TOTAL 2.90876 DISTAN 0.296D-01 % :REDuction and DMIX in Broyd: 1.0939 0.2000 :INFO : Dynamic rescale 0.304D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 250 :INFO : Bounds 0.397D-01 0.200D+00 0.822D+01 0.397D-01 :DIRM : MEMORY 8/8 RESCALE 3.039 RED 0.937 PRED 0.009 NEXT 0.012 :INFO : DMIXM and Projections 0.397D-01 0.122D-01 :DIRP : |BROYD|= 0.929D-03 |PRATT|= 0.424D-03 ANGLE= 177.0 DEGREES :DIRB : |BROYD|= 0.228D-02 |PRATT|= 0.157D-02 ANGLE= 127.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8434216 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2485618 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080166 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45685048 ------- NiO.scf0 -------- --------- :ITE271:271. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35847E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54992E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582201E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1582201E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4678291E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4678291E-03 :DEN : DENSITY INTEGRAL = -1366.46167655 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44568 -2.44568 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.54103 -2.44568 -1.09535 v5,v5c,v5x -3.54103 -2.44568 -1.09535 :VZERY:v0,v0c,v0x -0.81949 0.00000 -0.81949 v5,v5c,v5x -0.81949 0.00000 -0.81949 :VZERX:v0,v0c,v0x -0.81949 0.00000 -0.81949 v5,v5c,v5x -0.81949 0.00000 -0.81949 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3013 E(BOTTOM)= -4.361 E(TOP)= -4.242 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.2508 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 131 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)= -0.8144 E(BOTTOM)= -1.616 E(TOP)= -0.013 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2875595 -4.2875595 -4.2875595 -0.9359680 0.2665803 :EIG00006: 0.2665803 0.2665803 0.2854054 0.2854054 0.3465678 :EIG00011: 0.3465678 0.3465678 0.6245296 1.8045986 1.9099522 :EIG00016: 1.9099522 1.9099522 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.254570 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2238 7.7566 0.0301 0.0000 0.0000 0.0000 2.1147 5.6418 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: 0.0500 -0.4897 6.0192 -4.2673 0.2608 -0.1269 0.0039 -0.8009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1868 0.2699 0.2046 0.2582 7.4957 0.2336 0.0262 0.2921 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.907438 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7343 4.1285 0.0330 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6709 -0.8410 0.1064 -0.0735 0.0016 -1.3891 0.0005 -2.3471 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0635 0.3323 4.0221 0.2972 0.0314 0.2317 0.0080 0.2559 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.999333 :SUM : SUM OF EIGENVALUES = -23.878228438 :XSUM : SUM OF EIGENVALUES = -29.934118922 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.736406706 Phidc= 584.912297768 Eimp-TrlogGimp= -273.088006292 Tr(Sigma*G)/2-Phidc= -306.175891062 = 70.3255590761 sum_i Sigma_oo(i)*n(i)/2= 283.843277557 *n/2= 286.251108915 :EORB -22.5035148993 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489827991 Ry :2S 001: 2S -71.169153198 Ry :2PP001: 2P* -61.953588372 Ry :2P 001: 2P -60.668418329 Ry :3S 001: 3S -7.201529452 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.655773584 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859536 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.736063 0.000000 19932.494471 19938.230535 :RTO002: 2 14.933350 0.000000 304.071018 319.004368 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8373140 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2531655 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9074379 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99792 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8434216 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2485618 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9080166 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0059252 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007118 :DIS : CHARGE DISTANCE ( 0.0059252 for atom 1 spin 1) 0.0033185 :BIG check (qbig,qrms,qtot) 0.198D-02 0.298D-02 0.332D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.232232303714964E-007 2 :PLANE: INTERSTITIAL TOTAL 4.13284 DISTAN 0.170D-01 % :CHARG: CLM CHARGE TOTAL 2.90875 DISTAN 0.322D-01 % :REDuction and DMIX in Broyd: 1.0934 0.2000 :INFO : Dynamic rescale 0.323D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 251 :INFO : Bounds 0.364D-01 0.200D+00 0.250D+01 0.364D-01 :DIRM : MEMORY 8/8 RESCALE 3.234 RED 1.093 PRED 0.012 NEXT 0.040 :INFO : DMIXM and Projections 0.364D-01 0.401D-01 :DIRP : |BROYD|= 0.131D-01 |PRATT|= 0.460D-03 ANGLE= 3.4 DEGREES :DIRB : |BROYD|= 0.297D-01 |PRATT|= 0.157D-02 ANGLE= 49.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8393856 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2518448 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9087696 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45683840 ------- NiO.scf0 -------- --------- :ITE272:272. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35763E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54873E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580830E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580830E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4659108E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4659108E-03 :DEN : DENSITY INTEGRAL = -1366.47952497 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44036 -2.44036 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53472 -2.44036 -1.09436 v5,v5c,v5x -3.53472 -2.44036 -1.09436 :VZERY:v0,v0c,v0x -0.81892 0.00000 -0.81892 v5,v5c,v5x -0.81892 0.00000 -0.81892 :VZERX:v0,v0c,v0x -0.81892 0.00000 -0.81892 v5,v5c,v5x -0.81892 0.00000 -0.81892 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3003 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.2515 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 131 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)= -0.8153 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2865486 -4.2865486 -4.2865486 -0.9367984 0.2672421 :EIG00006: 0.2672421 0.2672421 0.2861012 0.2861012 0.3457360 :EIG00011: 0.3457360 0.3457360 0.6238681 1.8036963 1.9094013 :EIG00016: 1.9094013 1.9094013 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.251084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7533 0.0301 0.0000 0.0000 0.0000 2.1124 5.6409 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: 0.0501 -0.4890 6.0192 -4.2663 0.2595 -0.1279 0.0039 -0.8014 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1866 0.2699 0.2045 0.2580 7.4938 0.2339 0.0262 0.2923 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908253 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7344 4.1292 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0195 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: 1.6709 -0.8419 0.1072 -0.0738 0.0016 -1.3904 0.0005 -2.3523 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0634 0.3324 4.0220 0.2974 0.0314 0.2315 0.0080 0.2560 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.997505 :SUM : SUM OF EIGENVALUES = -23.873198212 :XSUM : SUM OF EIGENVALUES = -29.926189738 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.736406706 Phidc= 584.912297768 Eimp-TrlogGimp= -273.088006292 Tr(Sigma*G)/2-Phidc= -306.175891062 = 70.3255590761 sum_i Sigma_oo(i)*n(i)/2= 283.843277557 *n/2= 286.251108915 :EORB -22.5035148993 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488813322 Ry :2S 001: 2S -71.167932647 Ry :2PP001: 2P* -61.952392308 Ry :2P 001: 2P -60.667219870 Ry :3S 001: 3S -7.200461093 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656394223 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859420 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.732959 0.000000 19932.487238 19938.220197 :RTO002: 2 14.933119 0.000000 304.070955 319.004075 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8380587 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2496780 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082529 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 35.99599 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8393856 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2518448 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9087696 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026860 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005206 :DIS : CHARGE DISTANCE ( 0.0026860 for atom 1 spin 1) 0.0016033 :BIG check (qbig,qrms,qtot) 0.895D-03 0.137D-02 0.160D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.871289197800569E-008 2 :PLANE: INTERSTITIAL TOTAL 4.12322 DISTAN 0.954D-02 % :CHARG: CLM CHARGE TOTAL 2.90887 DISTAN 0.144D-01 % :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.320D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 252 :INFO : Bounds 0.727D-01 0.200D+00 0.345D+00 0.727D-01 :DIRM : MEMORY 8/8 RESCALE 3.199 RED 0.456 PRED 0.040 NEXT 0.290 :INFO : DMIXM and Projections 0.727D-01 0.290D+00 :DIRP : |BROYD|= 0.388D-02 |PRATT|= 0.511D-03 ANGLE= 11.6 DEGREES :DIRB : |BROYD|= 0.813D-02 |PRATT|= 0.144D-02 ANGLE= 50.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8405620 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2509262 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9085118 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.45710475 ------- NiO.scf0 -------- --------- :ITE273:273. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35788E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54907E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581182E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581182E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4661036E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4661036E-03 :DEN : DENSITY INTEGRAL = -1366.47485678 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44193 -2.44193 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53659 -2.44193 -1.09466 v5,v5c,v5x -3.53659 -2.44193 -1.09466 :VZERY:v0,v0c,v0x -0.81909 0.00000 -0.81909 v5,v5c,v5x -0.81909 0.00000 -0.81909 :VZERX:v0,v0c,v0x -0.81909 0.00000 -0.81909 v5,v5c,v5x -0.81909 0.00000 -0.81909 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3006 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.2513 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 130 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)= -0.8150 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2868110 -4.2868110 -4.2868110 -0.9365719 0.2670771 :EIG00006: 0.2670771 0.2670771 0.2859249 0.2859249 0.3459582 :EIG00011: 0.3459582 0.3459582 0.6240600 1.8039666 1.9095688 :EIG00016: 1.9095688 1.9095688 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.262623 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7647 0.0301 0.0000 0.0000 0.0000 2.1210 5.6438 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: 0.0307 -0.7769 6.0142 -4.2702 0.4617 -0.0846 0.0039 -0.8145 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2060 0.3073 0.2096 0.3186 7.3030 0.2034 0.0262 0.3049 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908390 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1292 0.0331 0.0085 0.0000 0.0000 0.0000 0.0137 0.0194 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: 1.6701 -0.8420 0.0205 -0.2655 0.0009 -2.4505 0.0009 -1.2297 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0643 0.3518 4.1087 0.3234 0.0322 0.2790 0.0076 0.2244 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.008987 :SUM : SUM OF EIGENVALUES = -23.870503008 :XSUM : SUM OF EIGENVALUES = -29.938948262 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.71726324 Phidc= 585.083599886 Eimp-TrlogGimp= -273.131918913 Tr(Sigma*G)/2-Phidc= -306.366336646 = 70.3230954695 sum_i Sigma_oo(i)*n(i)/2= 283.823984091 *n/2= 286.324911986 :EORB -22.5175123928 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489087971 Ry :2S 001: 2S -71.168259902 Ry :2PP001: 2P* -61.952713438 Ry :2P 001: 2P -60.667541595 Ry :3S 001: 3S -7.200739525 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656261597 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859453 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.734103 0.000000 19932.489409 19938.223512 :RTO002: 2 14.934952 0.000000 304.071001 319.005953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8380846 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2612179 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083899 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00769 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8405620 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2509262 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9085118 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0141309 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001820 :DIS : CHARGE DISTANCE ( 0.0141309 for atom 1 spin 1) 0.0071564 :BIG check (qbig,qrms,qtot) 0.471D-02 0.707D-02 0.716D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.904052488546586E-007 2 :PLANE: INTERSTITIAL TOTAL 4.12612 DISTAN 0.403D-01 % :CHARG: CLM CHARGE TOTAL 2.90884 DISTAN 0.715D-01 % :REDuction and DMIX in Broyd: 1.0858 0.2000 :INFO : Dynamic rescale 0.320D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 253 :INFO : Bounds 0.364D-01 0.200D+00 0.240D+01 0.364D-01 :DIRM : MEMORY 8/8 RESCALE 3.201 RED 4.890 PRED 0.290 NEXT 0.042 :INFO : DMIXM and Projections 0.364D-01 0.416D-01 :DIRP : |BROYD|= 0.229D-02 |PRATT|= 0.108D-02 ANGLE= 9.4 DEGREES :DIRB : |BROYD|= 0.459D-02 |PRATT|= 0.351D-02 ANGLE= 58.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8398870 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2514597 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9086532 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46716343 ------- NiO.scf0 -------- --------- :ITE274:274. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35774E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54887E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580980E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580980E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4661805E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4661805E-03 :DEN : DENSITY INTEGRAL = -1366.47773700 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44102 -2.44102 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53550 -2.44102 -1.09448 v5,v5c,v5x -3.53550 -2.44102 -1.09448 :VZERY:v0,v0c,v0x -0.81899 0.00000 -0.81899 v5,v5c,v5x -0.81899 0.00000 -0.81899 :VZERX:v0,v0c,v0x -0.81899 0.00000 -0.81899 v5,v5c,v5x -0.81899 0.00000 -0.81899 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3004 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2515 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 125 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)= -0.8152 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 175 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2866543 -4.2866543 -4.2866543 -0.9367066 0.2671759 :EIG00006: 0.2671759 0.2671759 0.2860310 0.2860310 0.3458256 :EIG00011: 0.3458256 0.3458256 0.6239468 1.8038080 1.9094713 :EIG00016: 1.9094713 1.9094713 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.262062 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7642 0.0301 0.0000 0.0000 0.0000 2.1206 5.6436 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: 0.0307 -0.7771 6.0142 -4.2700 0.4617 -0.0847 0.0038 -0.8147 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2060 0.3073 0.2096 0.3187 7.3025 0.2034 0.0262 0.3050 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908503 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1293 0.0331 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6701 -0.8422 0.0204 -0.2658 0.0009 -2.4524 0.0009 -1.2296 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0643 0.3519 4.1088 0.3235 0.0322 0.2790 0.0076 0.2244 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.008709 :SUM : SUM OF EIGENVALUES = -23.869787304 :XSUM : SUM OF EIGENVALUES = -29.937843812 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.71726324 Phidc= 585.083599886 Eimp-TrlogGimp= -273.131918913 Tr(Sigma*G)/2-Phidc= -306.366336646 = 70.3230954695 sum_i Sigma_oo(i)*n(i)/2= 283.823984091 *n/2= 286.324911986 :EORB -22.5175123928 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488910912 Ry :2S 001: 2S -71.168057133 Ry :2PP001: 2P* -61.952513510 Ry :2P 001: 2P -60.667341395 Ry :3S 001: 3S -7.200573356 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656342652 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859434 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733702 0.000000 19932.487935 19938.221637 :RTO002: 2 14.934926 0.000000 304.070966 319.005892 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8382221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2606564 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9085028 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00738 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8398870 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2514597 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9086532 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0127292 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001923 :DIS : CHARGE DISTANCE ( 0.0127292 for atom 1 spin 1) 0.0064608 :BIG check (qbig,qrms,qtot) 0.424D-02 0.637D-02 0.646D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.440981551521515E-007 2 :PLANE: INTERSTITIAL TOTAL 4.12442 DISTAN 0.358D-01 % :CHARG: CLM CHARGE TOTAL 2.90886 DISTAN 0.645D-01 % :REDuction and DMIX in Broyd: 1.0872 0.2000 :INFO : Dynamic rescale 0.319D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 254 :INFO : Bounds 0.404D-01 0.200D+00 0.235D+01 0.404D-01 :DIRM : MEMORY 8/8 RESCALE 3.192 RED 0.901 PRED 0.042 NEXT 0.042 :INFO : DMIXM and Projections 0.404D-01 0.425D-01 :DIRP : |BROYD|= 0.620D-03 |PRATT|= 0.106D-02 ANGLE= 170.5 DEGREES :DIRB : |BROYD|= 0.964D-03 |PRATT|= 0.351D-02 ANGLE= 127.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8400404 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2513529 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9086068 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46719740 ------- NiO.scf0 -------- --------- :ITE275:275. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35778E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54892E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581004E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581004E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4658459E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4658459E-03 :DEN : DENSITY INTEGRAL = -1366.47720774 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44125 -2.44125 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53578 -2.44125 -1.09453 v5,v5c,v5x -3.53578 -2.44125 -1.09453 :VZERY:v0,v0c,v0x -0.81901 0.00000 -0.81901 v5,v5c,v5x -0.81901 0.00000 -0.81901 :VZERX:v0,v0c,v0x -0.81901 0.00000 -0.81901 v5,v5c,v5x -0.81901 0.00000 -0.81901 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3004 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.2514 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 126 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)= -0.8151 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2866783 -4.2866783 -4.2866783 -0.9366799 0.2671644 :EIG00006: 0.2671644 0.2671644 0.2860164 0.2860164 0.3458499 :EIG00011: 0.3458499 0.3458499 0.6239745 1.8038503 1.9094981 :EIG00016: 1.9094981 1.9094981 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.261909 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7640 0.0301 0.0000 0.0000 0.0000 2.1206 5.6434 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: 0.0307 -0.7770 6.0142 -4.2700 0.4617 -0.0846 0.0038 -0.8146 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2060 0.3073 0.2096 0.3187 7.3024 0.2034 0.0262 0.3050 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908477 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1293 0.0331 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6701 -0.8421 0.0205 -0.2654 0.0009 -2.4510 0.0009 -1.2295 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0643 0.3519 4.1088 0.3235 0.0322 0.2790 0.0076 0.2244 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.008744 :SUM : SUM OF EIGENVALUES = -23.869836147 :XSUM : SUM OF EIGENVALUES = -29.937891915 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.71726324 Phidc= 585.083599886 Eimp-TrlogGimp= -273.131918913 Tr(Sigma*G)/2-Phidc= -306.366336646 = 70.3230954695 sum_i Sigma_oo(i)*n(i)/2= 283.823984091 *n/2= 286.324911986 :EORB -22.5175123928 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488955021 Ry :2S 001: 2S -71.168100073 Ry :2PP001: 2P* -61.952556809 Ry :2P 001: 2P -60.667384653 Ry :3S 001: 3S -7.200599372 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656342710 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859438 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733685 0.000000 19932.488470 19938.222155 :RTO002: 2 14.934759 0.000000 304.070992 319.005751 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8381799 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2605033 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9084772 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00716 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8400404 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2513529 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9086068 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0126469 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001766 :DIS : CHARGE DISTANCE ( 0.0126469 for atom 1 spin 1) 0.0064117 :BIG check (qbig,qrms,qtot) 0.422D-02 0.632D-02 0.641D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.454536486830770E-007 2 :PLANE: INTERSTITIAL TOTAL 4.12488 DISTAN 0.358D-01 % :CHARG: CLM CHARGE TOTAL 2.90886 DISTAN 0.641D-01 % :REDuction and DMIX in Broyd: 1.0873 0.2000 :INFO : Dynamic rescale 0.318D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 255 :INFO : Bounds 0.406D-01 0.200D+00 0.237D+01 0.406D-01 :DIRM : MEMORY 8/8 RESCALE 3.182 RED 0.994 PRED 0.042 NEXT 0.042 :INFO : DMIXM and Projections 0.406D-01 0.422D-01 :DIRP : |BROYD|= 0.441D-02 |PRATT|= 0.106D-02 ANGLE= 171.3 DEGREES :DIRB : |BROYD|= 0.735D-02 |PRATT|= 0.351D-02 ANGLE= 126.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8412343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2504738 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082918 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46720286 ------- NiO.scf0 -------- --------- :ITE276:276. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35805E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54928E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581283E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581283E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4645043E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4645043E-03 :DEN : DENSITY INTEGRAL = -1366.47268014 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44294 -2.44294 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53780 -2.44294 -1.09486 v5,v5c,v5x -3.53780 -2.44294 -1.09486 :VZERY:v0,v0c,v0x -0.81919 0.00000 -0.81919 v5,v5c,v5x -0.81919 0.00000 -0.81919 :VZERX:v0,v0c,v0x -0.81919 0.00000 -0.81919 v5,v5c,v5x -0.81919 0.00000 -0.81919 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3007 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.2513 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 133 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)= -0.8149 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2869061 -4.2869061 -4.2869061 -0.9364591 0.2670359 :EIG00006: 0.2670359 0.2670359 0.2858692 0.2858692 0.3460593 :EIG00011: 0.3460593 0.3460593 0.6241824 1.8041557 1.9096893 :EIG00016: 1.9096893 1.9096893 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.262683 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7648 0.0301 0.0000 0.0000 0.0000 2.1211 5.6437 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: 0.0307 -0.7768 6.0142 -4.2703 0.4617 -0.0845 0.0038 -0.8145 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2060 0.3072 0.2096 0.3186 7.3031 0.2034 0.0262 0.3049 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908390 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1292 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6701 -0.8419 0.0205 -0.2654 0.0009 -2.4534 0.0009 -1.2295 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0643 0.3518 4.1088 0.3233 0.0322 0.2791 0.0076 0.2245 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009129 :SUM : SUM OF EIGENVALUES = -23.870606616 :XSUM : SUM OF EIGENVALUES = -29.938977925 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.71726324 Phidc= 585.083599886 Eimp-TrlogGimp= -273.131918913 Tr(Sigma*G)/2-Phidc= -306.366336646 = 70.3230954695 sum_i Sigma_oo(i)*n(i)/2= 283.823984091 *n/2= 286.324911986 :EORB -22.5175123928 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489280019 Ry :2S 001: 2S -71.168443071 Ry :2PP001: 2P* -61.952898745 Ry :2P 001: 2P -60.667726664 Ry :3S 001: 3S -7.200843285 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656272275 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859470 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733954 0.000000 19932.491862 19938.225816 :RTO002: 2 14.935036 0.000000 304.071119 319.006155 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8378932 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2612781 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083895 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00756 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8412343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2504738 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082918 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0149138 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002732 :DIS : CHARGE DISTANCE ( 0.0149138 for atom 1 spin 1) 0.0075935 :BIG check (qbig,qrms,qtot) 0.497D-02 0.746D-02 0.759D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.124943933218004E-007 2 :PLANE: INTERSTITIAL TOTAL 4.12817 DISTAN 0.437D-01 % :CHARG: CLM CHARGE TOTAL 2.90883 DISTAN 0.754D-01 % :REDuction and DMIX in Broyd: 1.0849 0.2000 :INFO : Dynamic rescale 0.317D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 256 :INFO : Bounds 0.344D-01 0.200D+00 0.290D+01 0.344D-01 :DIRM : MEMORY 8/8 RESCALE 3.166 RED 1.180 PRED 0.042 NEXT 0.034 :INFO : DMIXM and Projections 0.344D-01 0.344D-01 :DIRP : |BROYD|= 0.640D-03 |PRATT|= 0.110D-02 ANGLE= 13.0 DEGREES :DIRB : |BROYD|= 0.140D-02 |PRATT|= 0.351D-02 ANGLE= 62.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8410467 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2506261 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083272 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46718059 ------- NiO.scf0 -------- --------- :ITE277:277. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35801E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54922E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581239E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581239E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4645274E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4645274E-03 :DEN : DENSITY INTEGRAL = -1366.47352289 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44269 -2.44269 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53750 -2.44269 -1.09481 v5,v5c,v5x -3.53750 -2.44269 -1.09481 :VZERY:v0,v0c,v0x -0.81916 0.00000 -0.81916 v5,v5c,v5x -0.81916 0.00000 -0.81916 :VZERX:v0,v0c,v0x -0.81916 0.00000 -0.81916 v5,v5c,v5x -0.81916 0.00000 -0.81916 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3006 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.2513 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 128 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)= -0.8150 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 185 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2868613 -4.2868613 -4.2868613 -0.9364965 0.2670646 :EIG00006: 0.2670646 0.2670646 0.2858995 0.2858995 0.3460226 :EIG00011: 0.3460226 0.3460226 0.6241514 1.8041121 1.9096626 :EIG00016: 1.9096626 1.9096626 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.262876 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7650 0.0301 0.0000 0.0000 0.0000 2.1211 5.6439 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: 0.0307 -0.7768 6.0142 -4.2702 0.4617 -0.0845 0.0038 -0.8144 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2060 0.3072 0.2096 0.3186 7.3033 0.2034 0.0262 0.3049 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908424 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1293 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6701 -0.8420 0.0205 -0.2654 0.0009 -2.4509 0.0009 -1.2297 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0643 0.3518 4.1088 0.3234 0.0322 0.2791 0.0076 0.2245 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009055 :SUM : SUM OF EIGENVALUES = -23.870383442 :XSUM : SUM OF EIGENVALUES = -29.938634294 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.71726324 Phidc= 585.083599886 Eimp-TrlogGimp= -273.131918913 Tr(Sigma*G)/2-Phidc= -306.366336646 = 70.3230954695 sum_i Sigma_oo(i)*n(i)/2= 283.823984091 *n/2= 286.324911986 :EORB -22.5175123928 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489229256 Ry :2S 001: 2S -71.168386047 Ry :2PP001: 2P* -61.952842427 Ry :2P 001: 2P -60.667670278 Ry :3S 001: 3S -7.200795840 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656288770 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859465 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733845 0.000000 19932.491450 19938.225295 :RTO002: 2 14.934982 0.000000 304.071099 319.006082 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8379327 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2614702 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9084237 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00783 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8410467 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2506261 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9083272 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0149929 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002602 :DIS : CHARGE DISTANCE ( 0.0149929 for atom 1 spin 1) 0.0076265 :BIG check (qbig,qrms,qtot) 0.500D-02 0.750D-02 0.763D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.150868008612278E-007 2 :PLANE: INTERSTITIAL TOTAL 4.12771 DISTAN 0.437D-01 % :CHARG: CLM CHARGE TOTAL 2.90884 DISTAN 0.758D-01 % :REDuction and DMIX in Broyd: 1.0849 0.2000 :INFO : Dynamic rescale 0.315D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 257 :INFO : Bounds 0.342D-01 0.200D+00 0.317D+01 0.342D-01 :DIRM : MEMORY 8/8 RESCALE 3.150 RED 1.005 PRED 0.034 NEXT 0.032 :INFO : DMIXM and Projections 0.342D-01 0.316D-01 :DIRP : |BROYD|= 0.560D-03 |PRATT|= 0.109D-02 ANGLE= 141.3 DEGREES :DIRB : |BROYD|= 0.341D-02 |PRATT|= 0.351D-02 ANGLE= 99.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8411044 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2506471 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082486 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46718452 ------- NiO.scf0 -------- --------- :ITE278:278. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35804E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54923E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581312E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581312E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4637192E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4637192E-03 :DEN : DENSITY INTEGRAL = -1366.47384769 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44286 -2.44286 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53767 -2.44286 -1.09482 v5,v5c,v5x -3.53767 -2.44286 -1.09482 :VZERY:v0,v0c,v0x -0.81917 0.00000 -0.81917 v5,v5c,v5x -0.81917 0.00000 -0.81917 :VZERX:v0,v0c,v0x -0.81917 0.00000 -0.81917 v5,v5c,v5x -0.81917 0.00000 -0.81917 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3006 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.2514 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 134 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)= -0.8150 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2868377 -4.2868377 -4.2868377 -0.9364938 0.2670925 :EIG00006: 0.2670925 0.2670925 0.2859188 0.2859188 0.3460219 :EIG00011: 0.3460219 0.3460219 0.6241703 1.8041448 1.9096853 :EIG00016: 1.9096853 1.9096853 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.262600 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7648 0.0301 0.0000 0.0000 0.0000 2.1210 5.6438 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: 0.0307 -0.7769 6.0142 -4.2702 0.4617 -0.0845 0.0039 -0.8144 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2060 0.3073 0.2096 0.3186 7.3030 0.2034 0.0262 0.3050 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908486 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1293 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6701 -0.8420 0.0205 -0.2654 0.0009 -2.4507 0.0009 -1.2297 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0643 0.3518 4.1088 0.3234 0.0322 0.2791 0.0076 0.2245 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.008999 :SUM : SUM OF EIGENVALUES = -23.870030600 :XSUM : SUM OF EIGENVALUES = -29.938003892 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.71726324 Phidc= 585.083599886 Eimp-TrlogGimp= -273.131918913 Tr(Sigma*G)/2-Phidc= -306.366336646 = 70.3230954695 sum_i Sigma_oo(i)*n(i)/2= 283.823984091 *n/2= 286.324911986 :EORB -22.5175123928 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489249082 Ry :2S 001: 2S -71.168395029 Ry :2PP001: 2P* -61.952853349 Ry :2P 001: 2P -60.667680995 Ry :3S 001: 3S -7.200772836 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656278458 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859465 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733598 0.000000 19932.492141 19938.225739 :RTO002: 2 14.935195 0.000000 304.071068 319.006263 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8378989 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2611943 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9084862 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00758 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8411044 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2506471 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082486 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0147107 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003300 :DIS : CHARGE DISTANCE ( 0.0147107 for atom 1 spin 1) 0.0075204 :BIG check (qbig,qrms,qtot) 0.490D-02 0.736D-02 0.752D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.008892887843702E-007 2 :PLANE: INTERSTITIAL TOTAL 4.12813 DISTAN 0.434D-01 % :CHARG: CLM CHARGE TOTAL 2.90885 DISTAN 0.745D-01 % :REDuction and DMIX in Broyd: 1.0851 0.2000 :INFO : Dynamic rescale 0.313D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 258 :INFO : Bounds 0.348D-01 0.200D+00 0.301D+01 0.348D-01 :DIRM : MEMORY 8/8 RESCALE 3.132 RED 0.984 PRED 0.032 NEXT 0.033 :INFO : DMIXM and Projections 0.348D-01 0.332D-01 :DIRP : |BROYD|= 0.578D-03 |PRATT|= 0.109D-02 ANGLE= 166.2 DEGREES :DIRB : |BROYD|= 0.167D-02 |PRATT|= 0.350D-02 ANGLE= 112.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8413031 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2504698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082272 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46721217 ------- NiO.scf0 -------- --------- :ITE279:279. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35808E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54929E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581401E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1581401E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4639217E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4639217E-03 :DEN : DENSITY INTEGRAL = -1366.47269618 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44311 -2.44311 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53797 -2.44311 -1.09486 v5,v5c,v5x -3.53797 -2.44311 -1.09486 :VZERY:v0,v0c,v0x -0.81920 0.00000 -0.81920 v5,v5c,v5x -0.81920 0.00000 -0.81920 :VZERX:v0,v0c,v0x -0.81920 0.00000 -0.81920 v5,v5c,v5x -0.81920 0.00000 -0.81920 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3007 E(BOTTOM)= -4.360 E(TOP)= -4.241 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.2513 E(BOTTOM)= -0.048 E(TOP)= 0.550 0 1 130 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)= -0.8149 E(BOTTOM)= -1.616 E(TOP)= -0.014 1 2 179 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2869011 -4.2869011 -4.2869011 -0.9364491 0.2670480 :EIG00006: 0.2670480 0.2670480 0.2858732 0.2858732 0.3460681 :EIG00011: 0.3460681 0.3460681 0.6242018 1.8041859 1.9097089 :EIG00016: 1.9097089 1.9097089 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.262738 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2368 6.2237 7.7649 0.0301 0.0000 0.0000 0.0000 2.1211 5.6437 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: 0.0307 -0.7768 6.0142 -4.2703 0.4617 -0.0845 0.0038 -0.8145 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2060 0.3072 0.2096 0.3186 7.3032 0.2034 0.0262 0.3049 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908424 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1292 0.0331 0.0085 0.0000 0.0000 0.0000 0.0136 0.0194 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: 1.6701 -0.8419 0.0205 -0.2654 0.0009 -2.4534 0.0009 -1.2294 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0643 0.3518 4.1088 0.3234 0.0322 0.2791 0.0076 0.2245 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.009118 :SUM : SUM OF EIGENVALUES = -23.870419876 :XSUM : SUM OF EIGENVALUES = -29.938640101 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.71726324 Phidc= 585.083599886 Eimp-TrlogGimp= -273.131918913 Tr(Sigma*G)/2-Phidc= -306.366336646 = 70.3230954695 sum_i Sigma_oo(i)*n(i)/2= 283.823984091 *n/2= 286.324911986 :EORB -22.5175123928 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.489308508 Ry :2S 001: 2S -71.168467263 Ry :2PP001: 2P* -61.952923996 Ry :2P 001: 2P -60.667751799 Ry :3S 001: 3S -7.200839392 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656238304 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859472 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733838 0.000000 19932.492476 19938.226315 :RTO002: 2 14.935177 0.000000 304.071070 319.006247 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8378678 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2613326 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9084236 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00762 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8413031 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2504698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082272 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0150835 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002934 :DIS : CHARGE DISTANCE ( 0.0150835 for atom 1 spin 1) 0.0076885 :BIG check (qbig,qrms,qtot) 0.503D-02 0.754D-02 0.769D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.402115568415499E-007 2 :PLANE: INTERSTITIAL TOTAL 4.12856 DISTAN 0.444D-01 % :CHARG: CLM CHARGE TOTAL 2.90884 DISTAN 0.764D-01 % :REDuction and DMIX in Broyd: 1.0847 0.2000 :INFO : Dynamic rescale 0.311D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 259 :INFO : Bounds 0.339D-01 0.200D+00 0.347D+01 0.339D-01 :DIRM : MEMORY 8/8 RESCALE 3.112 RED 1.025 PRED 0.033 NEXT 0.029 :INFO : DMIXM and Projections 0.339D-01 0.288D-01 :DIRP : |BROYD|= 0.480D-02 |PRATT|= 0.108D-02 ANGLE= 6.5 DEGREES :DIRB : |BROYD|= 0.857D-02 |PRATT|= 0.350D-02 ANGLE= 47.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8399130 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2515641 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9085229 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46719057 ------- NiO.scf0 -------- --------- :ITE280:280. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35777E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54887E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580773E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1580773E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4656150E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4656150E-03 :DEN : DENSITY INTEGRAL = -1366.48026145 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.44114 -2.44114 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53565 -2.44114 -1.09452 v5,v5c,v5x -3.53565 -2.44114 -1.09452 :VZERY:v0,v0c,v0x -0.81900 0.00000 -0.81900 v5,v5c,v5x -0.81900 0.00000 -0.81900 :VZERX:v0,v0c,v0x -0.81900 0.00000 -0.81900 v5,v5c,v5x -0.81900 0.00000 -0.81900 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.3003 E(BOTTOM)= -4.360 E(TOP)= -4.240 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.2516 E(BOTTOM)= -0.048 E(TOP)= 0.551 0 1 128 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)= -0.8152 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 183 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2865404 -4.2865404 -4.2865404 -0.9367317 0.2672738 :EIG00006: 0.2672738 0.2672738 0.2861275 0.2861275 0.3457902 :EIG00011: 0.3457902 0.3457902 0.6239591 1.8038364 1.9095030 :EIG00016: 1.9095030 1.9095030 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.261609 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7638 0.0301 0.0000 0.0000 0.0000 2.1203 5.6435 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: 0.0307 -0.7772 6.0142 -4.2699 0.4617 -0.0846 0.0038 -0.8147 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2060 0.3074 0.2095 0.3188 7.3021 0.2034 0.0262 0.3051 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1294 0.0331 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6701 -0.8422 0.0204 -0.2658 0.0009 -2.4520 0.0009 -1.2294 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0643 0.3519 4.1090 0.3235 0.0322 0.2791 0.0076 0.2244 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.008440 :SUM : SUM OF EIGENVALUES = -23.868574257 :XSUM : SUM OF EIGENVALUES = -29.935714528 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.71726324 Phidc= 585.083599886 Eimp-TrlogGimp= -273.131918913 Tr(Sigma*G)/2-Phidc= -306.366336646 = 70.3230954695 sum_i Sigma_oo(i)*n(i)/2= 283.823984091 *n/2= 286.324911986 :EORB -22.5175123928 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.488809152 Ry :2S 001: 2S -71.167941093 Ry :2PP001: 2P* -61.952399445 Ry :2P 001: 2P -60.667227127 Ry :3S 001: 3S -7.200456669 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656411188 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859428 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.733013 0.000000 19932.487771 19938.220784 :RTO002: 2 14.934865 0.000000 304.070964 319.005829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8381789 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2602033 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9086330 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00702 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8399130 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2515641 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9085229 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0119842 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001937 :DIS : CHARGE DISTANCE ( 0.0119842 for atom 1 spin 1) 0.0060889 :BIG check (qbig,qrms,qtot) 0.399D-02 0.599D-02 0.609D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.184260888823413E-007 2 :PLANE: INTERSTITIAL TOTAL 4.12483 DISTAN 0.349D-01 % :CHARG: CLM CHARGE TOTAL 2.90886 DISTAN 0.608D-01 % :REDuction and DMIX in Broyd: 1.0879 0.2000 :INFO : Dynamic rescale 0.310D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 260 :INFO : Bounds 0.427D-01 0.200D+00 0.116D+02 0.427D-01 :DIRM : MEMORY 8/8 RESCALE 3.098 RED 0.795 PRED 0.029 NEXT 0.009 :INFO : DMIXM and Projections 0.427D-01 0.864D-02 :DIRP : |BROYD|= 0.798D-02 |PRATT|= 0.106D-02 ANGLE= 7.6 DEGREES :DIRB : |BROYD|= 0.149D-01 |PRATT|= 0.350D-02 ANGLE= 44.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8375739 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2534760 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9089501 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46729170 ------- NiO.scf0 -------- --------- :ITE281:281. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35726E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54816E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579510E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1579510E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4690710E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4690710E-03 :DEN : DENSITY INTEGRAL = -1366.49545012 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43783 -2.43783 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.53178 -2.43783 -1.09395 v5,v5c,v5x -3.53178 -2.43783 -1.09395 :VZERY:v0,v0c,v0x -0.81867 0.00000 -0.81867 v5,v5c,v5x -0.81867 0.00000 -0.81867 :VZERX:v0,v0c,v0x -0.81867 0.00000 -0.81867 v5,v5c,v5x -0.81867 0.00000 -0.81867 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2996 E(BOTTOM)= -4.359 E(TOP)= -4.240 1 2 159 LOCAL ORBITAL :E2_0001: E( 2)= 0.2521 E(BOTTOM)= -0.047 E(TOP)= 0.551 0 1 131 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)= -0.8157 E(BOTTOM)= -1.617 E(TOP)= -0.014 1 2 181 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2858453 -4.2858453 -4.2858453 -0.9372238 0.2677233 :EIG00006: 0.2677233 0.2677233 0.2866315 0.2866315 0.3453023 :EIG00011: 0.3453023 0.3453023 0.6235520 1.8032484 1.9091703 :EIG00016: 1.9091703 1.9091703 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.259279 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2367 6.2237 7.7616 0.0301 0.0000 0.0000 0.0000 2.1187 5.6429 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: 0.0307 -0.7778 6.0141 -4.2692 0.4617 -0.0850 0.0038 -0.8152 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2060 0.3079 0.2095 0.3192 7.2999 0.2033 0.0262 0.3054 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909100 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1298 0.0331 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6702 -0.8427 0.0204 -0.2664 0.0009 -2.4556 0.0009 -1.2290 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0643 0.3523 4.1094 0.3239 0.0322 0.2790 0.0076 0.2244 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.007077 :SUM : SUM OF EIGENVALUES = -23.864542429 :XSUM : SUM OF EIGENVALUES = -29.929165501 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.71726324 Phidc= 585.083599886 Eimp-TrlogGimp= -273.131918913 Tr(Sigma*G)/2-Phidc= -306.366336646 = 70.3230954695 sum_i Sigma_oo(i)*n(i)/2= 283.823984091 *n/2= 286.324911986 :EORB -22.5175123928 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.487832561 Ry :2S 001: 2S -71.166926844 Ry :2PP001: 2P* -61.951386585 Ry :2P 001: 2P -60.666214203 Ry :3S 001: 3S -7.199721242 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.656722726 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859350 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.731266 0.000000 19932.478798 19938.210064 :RTO002: 2 14.934841 0.000000 304.070740 319.005581 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8387030 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2578727 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9090998 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00568 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8375739 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2534760 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9089501 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0058971 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002010 :DIS : CHARGE DISTANCE ( 0.0058971 for atom 1 spin 1) 0.0030491 :BIG check (qbig,qrms,qtot) 0.197D-02 0.295D-02 0.305D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.335434838128755E-007 2 :PLANE: INTERSTITIAL TOTAL 4.11864 DISTAN 0.177D-01 % :CHARG: CLM CHARGE TOTAL 2.90889 DISTAN 0.302D-01 % :REDuction and DMIX in Broyd: 1.0939 0.2000 :INFO : Dynamic rescale 0.312D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 261 :INFO : Bounds 0.854D-01 0.200D+00 0.126D+01 0.854D-01 :DIRM : MEMORY 8/8 RESCALE 3.121 RED 0.498 PRED 0.009 NEXT 0.079 :INFO : DMIXM and Projections 0.854D-01 0.791D-01 :DIRP : |BROYD|= 0.863D-02 |PRATT|= 0.109D-02 ANGLE= 7.7 DEGREES :DIRB : |BROYD|= 0.156D-01 |PRATT|= 0.349D-02 ANGLE= 44.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8350782 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2554458 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9094760 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46754167 ------- NiO.scf0 -------- --------- :ITE282:282. ITERATION --------- :NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35670E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54742E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578338E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1578338E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4724580E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4724580E-03 :DEN : DENSITY INTEGRAL = -1366.50946477 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.43429 -2.43429 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52762 -2.43429 -1.09334 v5,v5c,v5x -3.52762 -2.43429 -1.09334 :VZERY:v0,v0c,v0x -0.81831 0.00000 -0.81831 v5,v5c,v5x -0.81831 0.00000 -0.81831 :VZERX:v0,v0c,v0x -0.81831 0.00000 -0.81831 v5,v5c,v5x -0.81831 0.00000 -0.81831 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2990 E(BOTTOM)= -4.359 E(TOP)= -4.239 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.2525 E(BOTTOM)= -0.047 E(TOP)= 0.552 0 1 131 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)= -0.8163 E(BOTTOM)= -1.618 E(TOP)= -0.015 1 2 180 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= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2851862 -4.2851862 -4.2851862 -0.9377265 0.2681365 :EIG00006: 0.2681365 0.2681365 0.2870995 0.2870995 0.3448093 :EIG00011: 0.3448093 0.3448093 0.6231194 1.8026198 1.9088034 :EIG00016: 1.9088034 1.9088034 ******************************************************** :KPT : NUMBER OF K-POINTS: 165 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.00000 :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 = 22.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.256935 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2366 6.2236 7.7593 0.0301 0.0000 0.0000 0.0000 2.1171 5.6422 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: 0.0308 -0.7755 6.0141 -4.2686 0.4892 -0.0805 0.0039 -0.8147 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2058 0.3085 0.2095 0.3196 7.2701 0.2040 0.0262 0.3057 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909507 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7345 4.1301 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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: 1.6702 -0.8432 0.0211 -0.2588 0.0009 -2.4370 0.0009 -1.1883 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0643 0.3526 4.1091 0.3244 0.0323 0.2791 0.0075 0.2252 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.005815 :SUM : SUM OF EIGENVALUES = -23.861068848 :XSUM : SUM OF EIGENVALUES = -29.923620537 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 278.71726324 Phidc= 585.083599886 Eimp-TrlogGimp= -273.131918913 Tr(Sigma*G)/2-Phidc= -306.366336646 = 70.3230954695 sum_i Sigma_oo(i)*n(i)/2= 283.823984091 *n/2= 286.324911986 :EORB -22.5175123928 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.486919401 Ry :2S 001: 2S -71.165963857 Ry :2PP001: 2P* -61.950426604 Ry :2P 001: 2P -60.665253998 Ry :3S 001: 3S -7.199022002 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.657013321 Ry ------- NiO.scfm -------- :CINT Core integral, Spin Up atom 1 11.99859272 :CINT Core integral, Spin Up atom 2 2.00000000 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.729806 0.000000 19932.470219 19938.200026 :RTO002: 2 14.934766 0.000000 304.070528 319.005293 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8392724 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2555280 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9095073 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00431 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8350782 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2554458 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9094760 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001730 :DIS : CHARGE DISTANCE ( 0.0004661 for atom 1 spin 1) 0.0003195 :BIG check (qbig,qrms,qtot) 0.155D-03 0.249D-03 0.320D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.611848263590740E-010 2 :PLANE: INTERSTITIAL TOTAL 4.11195 DISTAN 0.786D-03 % :CHARG: CLM CHARGE TOTAL 2.90892 DISTAN 0.236D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.319D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 262 :INFO : Bounds 0.171D+00 0.200D+00 0.112D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 3.194 RED 0.075 PRED 0.079 NEXT 0.895 :INFO : DMIXM and Projections 0.112D+00 0.895D+00 :DIRP : |BROYD|= 0.171D-03 |PRATT|= 0.644D-04 ANGLE= 16.5 DEGREES :DIRB : |BROYD|= 0.505D-03 |PRATT|= 0.345D-03 ANGLE= 46.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8350890 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2554188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9094922 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3214.46775237