[Wien] C2/m: strange behavior

[mazin]

Hi Peter,

nn finds inequivalent atoms. If I I take converged results from the 
other struct file and just change the unit cell, lapw0 complains about 
some angle not being equal to 90.

I was using vesrion 12.

Let me try the lates one, maybe it will help.

Thanks
Igor

On 3/13/2014 4:19 PM, Peter Blaha wrote:
> With my sources both struct files work without problems (both during
> init_lapw as well as for 2 scf cycles).
>
> Are you using version 13 ?  (although my version might be updated).
>
> Can you be more specific: Which program "bombs" ? How ?
>
> Peter
>
> Am 13.03.2014 17:56, schrieb mazin:
>> 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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Igor Mazin, NRL, code 6390, 4555 Overlook Ave SW, Washington, DC 20375
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