[Wien] Gd5Si4 calculations freeze

Sun Oct 24 08:44:22 CEST 2010

If the program hangs in lapw2, the program "before lapw2" should be 
checked, i.e. scf1(up/dn) files should be examined. Are there reasonable 
eigenvalues ? Are the energy parameters "reasonable" ?

To get an idea how far lapw2 comes:
Edit uplapw2.def and change unit 6 to 66.
Then run:   lapw2 uplapw2.def
This will direct the output2 file (unit 6) to your screen (without 
buffering), so you may find out where the program hangs.

Am 23.10.2010 22:04, schrieb Volodymyr Svitlyk:
> 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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> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671