[Wien] treshold in rstruc.f
Gavin Abo
gsabo at crimson.ua.edu
Wed Apr 3 20:39:37 CEST 2013
FYI, probably you have to slightly adjust the atomic position of Si8
(not 7).
You might know a better correction for the position, but it seems to
pass 'x symmetry' after slightly changing z=0.06274433 to z=0.06274333
(last 4 changed to 3).
On 4/3/2013 4:46 AM, Stefaan Cottenier wrote:
>
> The case.struct that is pasted hereafter leads to a 'negative position
> in rstruc. Please report.' error. There is indeed a slightly negative
> value (-7e-7) generated by atom Si7 in case.outputs.
>
> 'x patchsymm' leads to very small numbers (1e-15 to 1e-16), which --
> if I interpret that output correctly -- probably means that there is
> nothing really wrong with the coordinates as such.
>
> Is it correct to conclude that the -1e-7 treshold for which rstruc.f
> tests (line 400) is a little too strict? Can it be safely weakened to
> -1e-6?
>
> Thanks,
> Stefaan
>
>
>
> octavetmp
> R 10 166 R-3m
> RELA
> 29.230963 29.230963 35.800472 90.000000 90.000000120.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 4
> K 1 NPT= 781 R0=0.00005000 RMT= 2.0200 Z: 19.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.93762402 Y=0.43725325 Z=0.93762402
> MULT= 6 ISPLIT= 8
> -2: X=0.93762402 Y=0.93762402 Z=0.43725325
> -2: X=0.43725325 Y=0.93762402 Z=0.93762402
> -2: X=0.56274675 Y=0.06237598 Z=0.06237598
> -2: X=0.06237598 Y=0.06237598 Z=0.56274675
> -2: X=0.06237598 Y=0.56274675 Z=0.06237598
> Si1 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 14.00000
> LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254
> 0.0000000-0.8660254-0.5000000
> 1.0000000 0.0000000 0.0000000
> ATOM -3: X=0.43800362 Y=0.43800362 Z=0.93749774
> MULT= 6 ISPLIT= 8
> -3: X=0.93749774 Y=0.43800362 Z=0.43800362
> -3: X=0.43800362 Y=0.93749774 Z=0.43800362
> -3: X=0.56199638 Y=0.56199638 Z=0.06250226
> -3: X=0.56199638 Y=0.06250226 Z=0.56199638
> -3: X=0.06250226 Y=0.56199638 Z=0.56199638
> Si2 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 14.00000
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -4: X=0.43762170 Y=0.43762170 Z=0.43762170
> MULT= 2 ISPLIT= 4
> -4: X=0.56237830 Y=0.56237830 Z=0.56237830
> Si3 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 14.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.81157033 Y=0.81157033 Z=0.56000984
> MULT= 6 ISPLIT= 8
> -5: X=0.56000984 Y=0.81157033 Z=0.81157033
> -5: X=0.81157033 Y=0.56000984 Z=0.81157033
> -5: X=0.18842967 Y=0.18842967 Z=0.43999016
> -5: X=0.18842967 Y=0.43999016 Z=0.18842967
> -5: X=0.43999016 Y=0.18842967 Z=0.18842967
> Si4 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 14.00000
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -6: X=0.81347133 Y=0.31115295 Z=0.56242778
> MULT=12 ISPLIT= 8
> -6: X=0.56242778 Y=0.81347133 Z=0.31115295
> -6: X=0.31115295 Y=0.56242778 Z=0.81347133
> -6: X=0.68884705 Y=0.18652867 Z=0.43757222
> -6: X=0.18652867 Y=0.43757222 Z=0.68884705
> -6: X=0.43757222 Y=0.68884705 Z=0.18652867
> -6: X=0.18652867 Y=0.68884705 Z=0.43757222
> -6: X=0.43757222 Y=0.18652867 Z=0.68884705
> -6: X=0.68884705 Y=0.43757222 Z=0.18652867
> -6: X=0.31115295 Y=0.81347133 Z=0.56242778
> -6: X=0.81347133 Y=0.56242778 Z=0.31115295
> -6: X=0.56242778 Y=0.31115295 Z=0.81347133
> Si5 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 14.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.31310956 Y=0.31310956 Z=0.56488635
> MULT= 6 ISPLIT= 8
> -7: X=0.56488635 Y=0.31310956 Z=0.31310956
> -7: X=0.31310956 Y=0.56488635 Z=0.31310956
> -7: X=0.68689044 Y=0.68689044 Z=0.43511365
> -7: X=0.68689044 Y=0.43511365 Z=0.68689044
> -7: X=0.43511365 Y=0.68689044 Z=0.68689044
> Si6 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 14.00000
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -8: X=0.80483080 Y=0.80483080 Z=0.06047171
> MULT= 6 ISPLIT= 8
> -8: X=0.06047171 Y=0.80483080 Z=0.80483080
> -8: X=0.80483080 Y=0.06047171 Z=0.80483080
> -8: X=0.19516920 Y=0.19516920 Z=0.93952829
> -8: X=0.19516920 Y=0.93952829 Z=0.19516920
> -8: X=0.93952829 Y=0.19516920 Z=0.19516920
> Si7 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 14.00000
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -9: X=0.81507525 Y=0.31041547 Z=0.06274433
> MULT=12 ISPLIT= 8
> -9: X=0.06274433 Y=0.81507525 Z=0.31041547
> -9: X=0.31041547 Y=0.06274433 Z=0.81507525
> -9: X=0.68958453 Y=0.18492475 Z=0.93725567
> -9: X=0.18492475 Y=0.93725567 Z=0.68958453
> -9: X=0.93725567 Y=0.68958453 Z=0.18492475
> -9: X=0.18492475 Y=0.68958453 Z=0.93725567
> -9: X=0.93725567 Y=0.18492475 Z=0.68958453
> -9: X=0.68958453 Y=0.93725567 Z=0.18492475
> -9: X=0.31041547 Y=0.81507525 Z=0.06274433
> -9: X=0.81507525 Y=0.06274433 Z=0.31041547
> -9: X=0.06274433 Y=0.31041547 Z=0.81507525
> Si8 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 14.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -10: X=0.31558995 Y=0.31558995 Z=0.06561241
> MULT= 6 ISPLIT= 8
> -10: X=0.06561241 Y=0.31558995 Z=0.31558995
> -10: X=0.31558995 Y=0.06561241 Z=0.31558995
> -10: X=0.68441005 Y=0.68441005 Z=0.93438759
> -10: X=0.68441005 Y=0.93438759 Z=0.68441005
> -10: X=0.93438759 Y=0.68441005 Z=0.68441005
> Si9 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 14.00000
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 12 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1
> 0 0 1 0.00000000
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 2
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1 0 0 0.00000000
> 3
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 4
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 0-1 0 0.00000000
> 5
> 0 0-1 0.00000000
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 6
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 7
> 0 0-1 0.00000000
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 8
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> -1 0 0 0.00000000
> 9
> 0 1 0 0.00000000
> 1 0 0 0.00000000
> 0 0 1 0.00000000
> 10
> 1 0 0 0.00000000
> 0 0 1 0.00000000
> 0 1 0 0.00000000
> 11
> 0 0 1 0.00000000
> 0 1 0 0.00000000
> 1 0 0 0.00000000
> 12
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