[Wien] [Wien2k User Group] Transformation of structures

[Rocquefelte]

It is B112/m. I checked in wien and the angle which is not equal to 90° 
is gamma.

Regards

Xavier


Rocquefelte a écrit :
> Dear Suddhasattwa,
>
> I had similar question some times ago and I simply generated the two 
> settings using powder cell.
> This program is free and allows to convert a structure towards the 
> setting you want.
> You simply have to generate a case.ins file / open this file in powder 
> cell / change the setting / save the newcase.ins file / open 
> newcase.ins file in endeavour / save as newcase.cif / cif2struct ...
>
> I didn't remember which one should be used. But the last time I simply 
> tried these two settings and looked at the resulting nearest-neighbor 
> distances, allowing me to know which one was the good one.
>
> Regards
>
> Xavier
>
> Ghosh SUDDHASATTWA a écrit :
>>
>> Dear Wien2k users,
>>
>> It is mentioned in the Wien2k website that only B setting for 
>> monoclinic lattice are allowed.
>>
>> The Bilbao Crystallographic Server has a SETSTRU has a module for the 
>> transformation of C12/m 1 symmetry to the following symmetries
>>
>> C12/m1
>>
>> A12/m1
>>
>> I12/m1
>>
>> A112/m
>>
>> B112/m
>>
>> I112/m
>>
>> B2/m11
>>
>> C2/m11
>>
>> I2/m11
>>
>>  
>>
>> I have a structure with C12/m1 symmetry. Do I need to convert C12/m1 
>> to B112/m or B2/m11 for its subsequent use in Wien2k?
>>
>>  
>>
>>  
>>
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