Density matrix UPUP block, real part. L= 2 0.67298 0.00000 -0.01162 0.00000 0.05667 0.00000 0.76095 0.00000 0.05398 0.00000 -0.01162 0.00000 0.38173 0.00000 -0.01162 0.00000 0.05398 0.00000 0.76095 0.00000 0.05667 0.00000 -0.01162 0.00000 0.67298 Density matrix UPUP block, imag part 0.00000 0.00000 -0.03704 0.00000 -0.15460 0.00000 0.00000 0.00000 0.07866 0.00000 0.03704 0.00000 0.00000 0.00000 -0.03704 0.00000 -0.07866 0.00000 0.00000 0.00000 0.15460 0.00000 0.03704 0.00000 0.00000 :TRA001: TRACE of UPUP MATRIX= 3.24953 0.00000 :POM001UP:Partial ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 0.00000 :ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000 :SPI001: SPIN MOMENT: 0.00000 0.00000 -3.24953 PROJECTION ON M -3.24953 Density matrix UPUP block, real part. L= 2 0.67299 0.00000 -0.01177 0.00000 0.05670 0.00000 0.76092 0.00000 0.05399 0.00000 -0.01177 0.00000 0.38169 0.00000 -0.01177 0.00000 0.05399 0.00000 0.76092 0.00000 0.05670 0.00000 -0.01177 0.00000 0.67299 Density matrix UPUP block, imag part 0.00000 0.00000 -0.03695 0.00000 -0.15461 0.00000 0.00000 0.00000 0.07866 0.00000 0.03695 0.00000 0.00000 0.00000 -0.03695 0.00000 -0.07866 0.00000 0.00000 0.00000 0.15461 0.00000 0.03695 0.00000 0.00000 :TRA001: TRACE of UPUP MATRIX= 3.24950 0.00000 :POM001UP:Partial ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 0.00000 :ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000 :SPI001: SPIN MOMENT: 0.00000 0.00000 -3.24950 PROJECTION ON M -3.24950 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.0429 Ry = 0.584 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.229142 0.463643 1.00000000 :BAN00049: 49 0.343692 0.500674 1.00000000 :BAN00050: 50 0.348858 0.500674 1.00000000 :BAN00051: 51 0.410017 0.504410 1.00000000 :BAN00052: 52 0.411230 0.505955 1.00000000 :BAN00053: 53 0.445744 0.516309 1.00000000 :BAN00054: 54 0.454351 0.519594 1.00000000 :BAN00055: 55 0.483867 0.544277 1.00000000 :BAN00056: 56 0.486060 0.544706 1.00000000 :BAN00057: 57 0.511540 0.591148 1.00000000 :BAN00058: 58 0.533153 0.591148 1.00000000 :BAN00059: 59 0.634069 0.788874 0.00000000 :BAN00060: 60 0.643100 0.791928 0.00000000 :BAN00061: 61 0.660901 0.876271 0.00000000 :BAN00062: 62 0.660901 0.917648 0.00000000 :BAN00063: 63 0.703378 0.927842 0.00000000 Energy to separate low and high energystates: 0.11834 :NOE : NUMBER OF ELECTRONS = 116.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.59115 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 3.249531 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.0000 0.0000 3.2496 0.0000 0.0000 0.0000 0.0000 0.3817 0.7296 0.6162 0.7069 0.8149 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 0.0000 10.0000 0.0479 -0.1394 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0000 10.0000 0.0000 10.0000 3.2017 0.4836 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ001: -0.93586 -1.12381 -4.24868 5.18453 2.500 :POS002: AT.NR. -2 POSITION = 0.18820 0.35520 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.000000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00000 0.00000 0.00000 0.00000 2.270 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 58.000000 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.0429 Ry = 0.584 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.229143 0.463651 1.00000000 :BAN00049: 49 0.343693 0.500662 1.00000000 :BAN00050: 50 0.348854 0.500662 1.00000000 :BAN00051: 51 0.410016 0.504411 1.00000000 :BAN00052: 52 0.411232 0.505934 1.00000000 :BAN00053: 53 0.445745 0.516313 1.00000000 :BAN00054: 54 0.454348 0.519586 1.00000000 :BAN00055: 55 0.483868 0.544304 1.00000000 :BAN00056: 56 0.486063 0.544746 1.00000000 :BAN00057: 57 0.511512 0.591148 1.00000000 :BAN00058: 58 0.533154 0.591148 1.00000000 :BAN00059: 59 0.634067 0.788864 0.00000000 :BAN00060: 60 0.643092 0.791919 0.00000000 :BAN00061: 61 0.660912 0.876270 0.00000000 :BAN00062: 62 0.660912 0.917647 0.00000000 :BAN00063: 63 0.703381 0.927842 0.00000000 Energy to separate low and high energystates: 0.11834 :NOE : NUMBER OF ELECTRONS = 116.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.59115 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 3.249491 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.0000 0.0000 3.2495 0.0000 0.0000 0.0000 0.0000 0.3817 0.7296 0.6162 0.7069 0.8149 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 0.0000 10.0000 0.0479 -0.1394 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0000 10.0000 0.0000 10.0000 3.2017 0.4836 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ001: -0.94775 -1.12951 -4.23897 5.18674 2.500 :POS002: AT.NR. -2 POSITION = 0.18820 0.35520 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.000000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00000 0.00000 0.00000 0.00000 2.270 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 58.000000 HYBRID B3PW91 calculation :NATO : 2 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 LATTICE = P :POT : POTENTIAL OPTION 6 :LAT : LATTICE CONSTANTS= 11.02239 12.35427 6.04202 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 822.76428 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 96 48 Factor: 2.00 1 0 1.605586 atom, L, SLater integraL F^2L, Ry 1 2 0.717305 atom, L, SLater integraL F^2L, Ry 1 4 0.441181 atom, L, SLater integraL F^2L, Ry 1 6 0.315085 atom, L, SLater integraL F^2L, Ry :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647561E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4647570E-03 Hybrid potential with 0.2000 of Fock exchange 1 1 0 1.605586 iat, atom, k, F^k Slater integral from lapw0, Ry 1 1 2 0.717305 1 1 4 0.441181 1 1 6 0.315085 1 1 1 0 0 -3.611740 -4.815653 iatorb, type, lm1, l, m, fexck, fvxck 1 1 2 2 0 0.054035 0.072047 1 1 3 2 2 0.013638 0.018184 1 1 4 -2 2 -0.006620 -0.008827 1 1 5 4 0 0.146014 0.194685 1 1 6 4 2 0.039603 0.052803 1 1 7 -4 2 -0.069588 -0.092784 1 1 8 4 4 -0.041226 -0.054968 1 1 9 -4 4 -0.112085 -0.149446 1 1 -3.345055 -4.460073 iatorb, type, integral of Exc, integral of Vxc :EORB: 0.432677 Atom 1 spin up Potential real part (Ry) M= -2 0.01411 0.00000 0.00333 0.00000 -0.01625 M= -1 0.00000 -0.01242 0.00000 -0.01531 0.00000 M= 0 0.00333 0.00000 0.09649 0.00000 0.00333 M= 1 0.00000 -0.01531 0.00000 -0.01242 0.00000 M= 2 -0.01625 0.00000 0.00333 0.00000 0.01411 Potential imaginary part (Ry) M= -2 0.00000 0.00000 -0.01060 0.00000 -0.04436 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01060 0.00000 0.00000 0.00000 -0.01060 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04436 0.00000 0.01060 0.00000 0.00000 PRATT mixing scheme with 1.000 Hybrid potential with 0.2000 of Fock exchange 1 1 0 1.605586 iat, atom, k, F^k Slater integral from lapw0, Ry 1 1 2 0.717305 1 1 4 0.441181 1 1 6 0.315085 1 1 1 0 0 -3.611718 -4.815624 iatorb, type, lm1, l, m, fexck, fvxck 1 1 2 2 0 0.054058 0.072077 1 1 3 2 2 0.013530 0.018040 1 1 4 -2 2 -0.006674 -0.008899 1 1 5 4 0 0.146026 0.194701 1 1 6 4 2 0.039705 0.052940 1 1 7 -4 2 -0.069539 -0.092719 1 1 8 4 4 -0.041238 -0.054984 1 1 9 -4 4 -0.112094 -0.149459 1 1 -3.345000 -4.460000 iatorb, type, integral of Exc, integral of Vxc :EORB: 0.432672 Atom 1 spin down Potential real part (Ry) M= -2 0.01410 0.00000 0.00338 0.00000 -0.01626 M= -1 0.00000 -0.01241 0.00000 -0.01531 0.00000 M= 0 0.00338 0.00000 0.09650 0.00000 0.00338 M= 1 0.00000 -0.01531 0.00000 -0.01241 0.00000 M= 2 -0.01626 0.00000 0.00338 0.00000 0.01410 Potential imaginary part (Ry) M= -2 0.00000 0.00000 -0.01058 0.00000 -0.04436 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01058 0.00000 0.00000 0.00000 -0.01058 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04436 0.00000 0.01058 0.00000 0.00000 PRATT mixing scheme with 1.000