[Wien] warning in sgroup
LAKDJA Abdelaziz
alakdja at softhome.net
Mon Jul 21 18:42:50 CEST 2003
B. Yanchitsky wrote:
>If nn does not produce error messages, then, please,
>send me your structure file.
>
>
>
>>my question is: can I ignore this warning?
>>
>
>Probably no, if nn also believes that file is wrong.
>
>Regards,
>
>Bogdan Yanchitsky
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
Dear B. Yanchitsky, here is the struct file that I have used.
-----------------case.struct-----------------------------------
GaAs
CXY LATTICE,NONEQUIV.
ATOMS:36
MODE OF
CALC=RELA
11.057737 11.057737 99.519631 90.000000 90.000000
90.000000
ATOM= -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ga NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
31.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -2: X=0.00000000 Y=0.50000000 Z=0.05555555
MULT= 1 ISPLIT= 8
Ga1 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
31.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -3: X=0.00000000 Y=0.00000000 Z=0.11111111
MULT= 1 ISPLIT= 8
Ga2 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
31.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -4: X=0.00000000 Y=0.50000000 Z=0.16666667
MULT= 1 ISPLIT= 8
Ga3 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
31.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -5: X=0.00000000 Y=0.00000000 Z=0.22222222
MULT= 1 ISPLIT= 8
Ga4 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
31.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -6: X=0.00000000 Y=0.50000000 Z=0.27777778
MULT= 1 ISPLIT= 8
Ga5 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
31.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -7: X=0.00000000 Y=0.00000000 Z=0.33333333
MULT= 1 ISPLIT= 8
Ga6 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
31.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -8: X=0.00000000 Y=0.50000000 Z=0.38888889
MULT= 1 ISPLIT= 8
Ga7 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
31.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM= -9: X=0.00000000 Y=0.00000000 Z=0.44444444
MULT= 1 ISPLIT= 8
Ga8 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
31.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-10: X=0.00000000 Y=0.00000000 Z=0.55555556
MULT= 1 ISPLIT= 8
Ga9 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
31.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-11: X=0.00000000 Y=0.50000000 Z=0.61111111
MULT= 1 ISPLIT= 8
Ga10 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
31.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-12: X=0.00000000 Y=0.00000000 Z=0.66666667
MULT= 1 ISPLIT= 8
Ga11 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
31.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-13: X=0.00000000 Y=0.50000000 Z=0.72222222
MULT= 1 ISPLIT= 8
Ga12 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
31.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-14: X=0.00000000 Y=0.00000000 Z=0.77777778
MULT= 1 ISPLIT= 8
Ga13 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
31.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-15: X=0.00000000 Y=0.50000000 Z=0.83333333
MULT= 1 ISPLIT= 8
Ga14 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
31.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-16: X=0.00000000 Y=0.00000000 Z=0.88888889
MULT= 1 ISPLIT= 8
Ga15 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
31.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-17: X=0.00000000 Y=0.50000000 Z=0.94444444
MULT= 1 ISPLIT= 8
Ga16 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
31.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-18: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Ga17 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
31.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-19: X=0.25000000 Y=0.25000000 Z=0.02777778
MULT= 1 ISPLIT= 8
As NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
33.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-20: X=0.25000000 Y=0.75000000 Z=0.08333333
MULT= 1 ISPLIT= 8
As1 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
33.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-21: X=0.25000000 Y=0.25000000 Z=0.13888889
MULT= 1 ISPLIT= 8
As2 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
33.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-22: X=0.25000000 Y=0.75000000 Z=0.19444444
MULT= 1 ISPLIT= 8
As3 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
33.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-23: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
As4 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
33.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-24: X=0.25000000 Y=0.75000000 Z=0.30555556
MULT= 1 ISPLIT= 8
As5 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
33.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-25: X=0.25000000 Y=0.25000000 Z=0.36111111
MULT= 1 ISPLIT= 8
As6 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
33.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-26: X=0.25000000 Y=0.75000000 Z=0.41666667
MULT= 1 ISPLIT= 8
As7 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
33.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-27: X=0.25000000 Y=0.25000000 Z=0.47222222
MULT= 1 ISPLIT= 8
As8 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
33.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-28: X=0.25000000 Y=0.75000000 Z=0.52777778
MULT= 1 ISPLIT= 8
As9 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
33.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-29: X=0.25000000 Y=0.25000000 Z=0.58333333
MULT= 1 ISPLIT= 8
As10 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
33.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-30: X=0.25000000 Y=0.75000000 Z=0.63888889
MULT= 1 ISPLIT= 8
As11 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
33.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-31: X=0.25000000 Y=0.25000000 Z=0.69444444
MULT= 1 ISPLIT= 8
As12 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
33.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-32: X=0.25000000 Y=0.75000000 Z=0.75000000
MULT= 1 ISPLIT= 8
As13 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
33.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-33: X=0.25000000 Y=0.25000000 Z=0.80555556
MULT= 1 ISPLIT= 8
As14 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
33.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-34: X=0.25000000 Y=0.75000000 Z=0.86111111
MULT= 1 ISPLIT= 8
As15 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
33.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-35: X=0.25000000 Y=0.25000000 Z=0.91666667
MULT= 1 ISPLIT= 8
As16 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
33.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM=-36: X=0.25000000 Y=0.75000000 Z=0.97222222
MULT= 1 ISPLIT= 8
As17 NPT= 381 R0=0.00005000 RMT= 2.0000 Z:
33.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
4 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
1
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
2
0-1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
3
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
4
-------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20030721/38cdeedb/attachment.html
More information about the Wien
mailing list