[Wien] treshold in rstruc.f
Stefaan Cottenier
Stefaan.Cottenier at UGent.be
Wed Apr 3 12:46:29 CEST 2013
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
More information about the Wien
mailing list