Dear Igor,
Here is a nice reply from Peter (he did some time ago)
www.mail-archive.com/search?q=C2%2Fm&l=wien%40zeus.theochem.tuwien.ac.at
Indeed, for such space-group only one setting is working properly.
Cheers
Xavier
mazin <ma...@nrl.navy.mil> a écrit :
Hi,
I am working with a C2/m structure, the struct file follows.
It appears that with some sets of a,b,c,gamma WIEN works fine and
produces meaningful results. With some other set it fails to find
the right symmetry and bombs. An example of the setting that works:
27.031372 26.390653 8.947710 90.000000 90.000000156.669608 And
example of the setting that doesn't:
26.132077 25.467126 8.658449 90.000000 90.000000156.360789
The rest of the files are the same, namely:
blebleble CXZ LATTICE,NONEQUIV.ATOMS: 6 12 C2/m RELA
27.031372 26.390653 8.947710 90.000000 90.000000156.669608 ATOM
-1: X=0.72679200 Y=0.62928800 Z=0.50000000
MULT= 2 ISPLIT= 8
-1: X=0.27320800 Y=0.37071200 Z=0.50000000
Bi1 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 LOCAL
ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.12006400 Y=0.81046800 Z=0.50000000
MULT= 2 ISPLIT= 8
-2: X=0.87993600 Y=0.18953200 Z=0.50000000
Bi2 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 LOCAL
ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.20989200 Y=0.10964500 Z=0.50000000
MULT= 2 ISPLIT= 8
-3: X=0.79010800 Y=0.89035500 Z=0.50000000
Se1 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0 LOCAL
ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.89240000 Y=0.68777800 Z=0.00000000
MULT= 2 ISPLIT= 8
-4: X=0.10760000 Y=0.31222200 Z=0.00000000
Se2 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0 LOCAL
ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Se3 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0 LOCAL
ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Se4 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0 LOCAL
ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
4 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 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
3
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
4
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