[Wien] C2/m: strange behavior

[Xavier Rocquefelte]

here is the correct message :

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






Xavier Rocquefelte <Xavier.Rocquefelte at 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 <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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>
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