Re: [Wien] C2/m: strange behavior

Xavier Rocquefelte Thu, 13 Mar 2014 12:34:08 -0700

here is the correct message :

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08149.html







Xavier Rocquefelte <xavier.rocquefe...@cnrs-imn.fr> a écrit :

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 andproduces meaningful results. With some other set it fails to findthe right symmetry and bombs. An example of the setting that works:27.031372 26.390653 8.947710 90.000000 90.000000156.669608 Andexample 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 RELA27.031372 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 LOCALROT 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 LOCALROT 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 LOCALROT 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 LOCALROT 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 LOCALROT 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 LOCALROT 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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Re: [Wien] C2/m: strange behavior

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