[Wien] C2/m: strange behavior

[Xavier Rocquefelte]

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 <mazin at 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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