[Wien] Gd5Si4 calculations freeze
Volodymyr Svitlyk
svitlyv at mcmaster.ca
Sat Oct 23 22:04:33 CEST 2010
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
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