Dear Wien2k community, With respect to my last question:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013805.html I think it may be useful if I add struct and scf files. For spin-polarized case: Gd5Si4_sp.struct *********************************************************************************** Gd5Si4_sp P LATTICE,NONEQUIV.ATOMS: 662_Pnma MODE OF CALC=RELA unit=ang 14.124386 27.878952 14.631021 90.000000 90.000000 90.000000 ATOM -1: X=0.02881000 Y=0.59724000 Z=0.18263000 MULT= 8 ISPLIT= 8 -1: X=0.97119000 Y=0.40276000 Z=0.81737000 -1: X=0.52881000 Y=0.59724000 Z=0.31737000 -1: X=0.47119000 Y=0.40276000 Z=0.68263000 -1: X=0.47119000 Y=0.09724000 Z=0.68263000 -1: X=0.52881000 Y=0.90276000 Z=0.31737000 -1: X=0.97119000 Y=0.09724000 Z=0.81737000 -1: X=0.02881000 Y=0.90276000 Z=0.18263000 Gd1 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 64.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.31646000 Y=0.12238000 Z=0.17964000 MULT= 8 ISPLIT= 8 -2: X=0.68354000 Y=0.87762000 Z=0.82036000 -2: X=0.81646000 Y=0.12238000 Z=0.32036000 -2: X=0.18354000 Y=0.87762000 Z=0.67964000 -2: X=0.18354000 Y=0.62238000 Z=0.67964000 -2: X=0.81646000 Y=0.37762000 Z=0.32036000 -2: X=0.68354000 Y=0.62238000 Z=0.82036000 -2: X=0.31646000 Y=0.37762000 Z=0.17964000 Gd2 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 64.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.14440000 Y=0.25000000 Z=0.51113000 MULT= 4 ISPLIT= 8 -3: X=0.85560000 Y=0.75000000 Z=0.48887000 -3: X=0.64440000 Y=0.25000000 Z=0.98887000 -3: X=0.35560000 Y=0.75000000 Z=0.01113000 Gd3 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 64.0 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.14390000 Y=0.04000000 Z=0.47230000 MULT= 8 ISPLIT= 8 -4: X=0.85610000 Y=0.96000000 Z=0.52770000 -4: X=0.64390000 Y=0.04000000 Z=0.02770000 -4: X=0.35610000 Y=0.96000000 Z=0.97230000 -4: X=0.35610000 Y=0.54000000 Z=0.97230000 -4: X=0.64390000 Y=0.46000000 Z=0.02770000 -4: X=0.85610000 Y=0.54000000 Z=0.52770000 -4: X=0.14390000 Y=0.46000000 Z=0.47230000 Si1 NPT= 781 R0=0.00010000 RMT= 2.3300 Z: 14.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.02140000 Y=0.25000000 Z=0.09960000 MULT= 4 ISPLIT= 8 -5: X=0.97860000 Y=0.75000000 Z=0.90040000 -5: X=0.52140000 Y=0.25000000 Z=0.40040000 -5: X=0.47860000 Y=0.75000000 Z=0.59960000 Si2 NPT= 781 R0=0.00010000 RMT= 2.3300 Z: 14.0 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.25900000 Y=0.25000000 Z=0.87530000 MULT= 4 ISPLIT= 8 -6: X=0.74100000 Y=0.75000000 Z=0.12470000 -6: X=0.75900000 Y=0.25000000 Z=0.62470000 -6: X=0.24100000 Y=0.75000000 Z=0.37530000 Si3 NPT= 781 R0=0.00010000 RMT= 2.3300 Z: 14.0 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 8 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 1 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 2 -1 0 0 0.50000000 0-1 0 0.00000000 0 0 1 0.50000000 3 -1 0 0 0.00000000 0 1 0 0.50000000 0 0-1 0.00000000 4 -1 0 0 0.50000000 0 1 0 0.50000000 0 0 1 0.50000000 5 1 0 0 0.50000000 0-1 0 0.50000000 0 0-1 0.50000000 6 1 0 0 0.00000000 0-1 0 0.50000000 0 0 1 0.00000000 7 1 0 0 0.50000000 0 1 0 0.00000000 0 0-1 0.50000000 8 *********************************************************************************** Gd5Si4_sp.scf file just has three labels with a folder name, time and a path to the Wien2k program Gd5Si4_sp.scf0 *********************************************************************************** --------- :ITE001: 1. ITERATION --------- :NATO : 6 INDEPENDENT AND 36 TOTAL ATOMS IN UNITCELL SUBSTANCE: Gd5Si4_sp LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 14.12439 27.87895 14.63102 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 5761.30219 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 108 216 120 Factor: 2.00 ATOMNUMBER= 1 Gd1 VCOUL-ZERO = 0.33143E+00 :EFG001: EFG = -0.01719 *10**21 V / m**2 V20 TOT/SRF= 0.00069 0.00327 V22 TOT/SRF= 0.00008 -0.00068 V22M TOT/SRF= -0.00231 -0.00731 V21 TOT/SRF= -0.01531 -0.02554 V21M TOT/SRF= -0.00609 -0.01568 -0.00032 -0.00231 -0.01531 -0.01719 0.00000 0.00000 -0.00231 -0.00047 -0.00609 0.00000 0.01606 0.00000 -0.01531 -0.00609 0.00079 0.00000 0.00000 0.00113 MAIN DIRECTIONS OF THE EFG 0.9759 -0.9004 -0.3955 0.4994 -0.2427 1.0000 1.0000 1.0000 -0.1134 :ANG001: ANGLE WITH OLD X-AXIS = 45.2 :ETA001: ASYMM. ETA = 0.86845 ATOMNUMBER= 2 Gd2 VCOUL-ZERO = 0.30110E+00 :EFG002: EFG = -0.02988 *10**21 V / m**2 V20 TOT/SRF= -0.00302 -0.00351 V22 TOT/SRF= -0.00780 -0.01583 V22M TOT/SRF= -0.00348 -0.01131 V21 TOT/SRF= -0.02486 -0.04135 V21M TOT/SRF= 0.00785 0.01366 -0.00605 -0.00348 -0.02486 -0.02988 0.00000 0.00000 -0.00348 0.00954 0.00785 0.00000 0.02453 0.00000 -0.02486 0.00785 -0.00349 0.00000 0.00000 0.00535 MAIN DIRECTIONS OF THE EFG 1.0000 -0.8962 0.4367 -0.1054 0.7317 1.0000 0.9733 1.0000 -0.3404 :ANG002: ANGLE WITH OLD X-AXIS = 44.9 :ETA002: ASYMM. ETA = 0.64192 ATOMNUMBER= 3 Gd3 VCOUL-ZERO = 0.28636E+00 :EFG003: EFG = 0.00597 *10**21 V / m**2 V20 TOT/SRF= -0.00382 -0.00930 V22 TOT/SRF= -0.00121 -0.00511 V22M TOT/SRF= -0.00356 -0.00758 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00100 -0.00356 0.00000 -0.00155 0.00000 0.00000 -0.00356 0.00342 0.00000 0.00000 0.00597 0.00000 0.00000 0.00000 -0.00441 0.00000 0.00000 -0.00441 MAIN DIRECTIONS OF THE EFG 1.0000 -0.7160 0.0000 0.7160 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 35.6 :ETA003: ASYMM. ETA = 0.47940 ATOMNUMBER= 4 Si1 VCOUL-ZERO = 0.43793E+00 :EFG004: EFG = 0.08104 *10**21 V / m**2 V20 TOT/SRF= -0.00198 -0.01920 V22 TOT/SRF= -0.00816 0.00440 V22M TOT/SRF= 0.04338 0.08261 V21 TOT/SRF= -0.00453 -0.01443 V21M TOT/SRF= -0.06246 -0.08545 -0.00702 0.04338 -0.00453 -0.00972 0.00000 0.00000 0.04338 0.00930 -0.06246 0.00000 0.08104 0.00000 -0.00453 -0.06246 -0.00229 0.00000 0.00000 -0.07132 MAIN DIRECTIONS OF THE EFG 1.0000 0.5328 -0.6137 0.0105 1.0000 1.0000 0.6978 -0.7786 0.8645 :ANG004: ANGLE WITH OLD X-AXIS = 39.1 :ETA004: ASYMM. ETA = 0.76001 ATOMNUMBER= 5 Si2 VCOUL-ZERO = 0.42709E+00 :EFG005: EFG = 0.08363 *10**21 V / m**2 V20 TOT/SRF= -0.03683 -0.06766 V22 TOT/SRF= -0.05342 -0.07014 V22M TOT/SRF= -0.03219 -0.07302 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.03215 -0.03219 0.00000 -0.04110 0.00000 0.00000 -0.03219 0.07468 0.00000 0.00000 0.08363 0.00000 0.00000 0.00000 -0.04253 0.00000 0.00000 -0.04253 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2780 0.0000 0.2780 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 15.5 :ETA005: ASYMM. ETA = 0.01707 ATOMNUMBER= 6 Si3 VCOUL-ZERO = 0.44260E+00 :EFG006: EFG = 0.05526 *10**21 V / m**2 V20 TOT/SRF= -0.04677 -0.07965 V22 TOT/SRF= 0.02778 0.03583 V22M TOT/SRF= 0.00517 -0.02405 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05478 0.00517 0.00000 0.05526 0.00000 0.00000 0.00517 -0.00078 0.00000 0.00000 -0.00126 0.00000 0.00000 0.00000 -0.05400 0.00000 0.00000 -0.05400 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0922 0.0000 0.0922 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 5.3 :ETA006: ASYMM. ETA = 0.95440 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 288.682 -62.543 -220.886 -175.028 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 316.345 -94.434 -295.370 -62.555 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 201.145 193.990 53.172 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 148.505 136.558 -57.038 -12.349 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 68.550 -68.471 3.283 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 67.952 -67.681 -6.057 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686871E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4745929E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1749421E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.9378482E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1100729E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6685931E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.5514733E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2844518E-03 :FIT005: SIGMA OF V-XC FIT FOR ATOM 5 0.4033801E-03 :FIT005: SIGMA OF V-XC FIT FOR ATOM 5 0.2901920E-03 :FIT006: SIGMA OF V-XC FIT FOR ATOM 6 0.3653512E-03 :FIT006: SIGMA OF V-XC FIT FOR ATOM 6 0.2641602E-03 :DEN : DENSITY INTEGRAL = -177794.13715881 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.02726 -0.02726 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.42117 0.42117 :VZERO:v0,v0c,v0x -0.80592 -0.02726 -0.77866 v5,v5c,v5x -0.80592 -0.02726 -0.77866 :VZERY:v0,v0c,v0x -0.28618 0.42117 -0.70736 v5,v5c,v5x -0.28618 0.42117 -0.70736 :VZERX:v0,v0c,v0x -0.84922 -0.07828 -0.77094 v5,v5c,v5x -0.84922 -0.07828 -0.77094 *********************************************************************************** I have performed successful spin-polarized LDA+U calculation for transition metal-containing compound, so I have a feeling that the Gd atoms may have something to do with the problem in this case. Thank you, Volodymyr
