[Wien] Confusion about monoclinic lattice

[Peter Blaha]

This is a cif file from VESTA, which is always given in P1.

x cif2struct

x sgroup

will setup the structure as needed. You do not need to change angles,... 
yourself.

The resulting SG is C 2/m, a monoclinic C-centered structure.


Am 13.05.2022 um 15:26 schrieb shamik chakrabarti:
> Dear Wien2k users,
>
>                             I want to simulate the properties of a 
> structure which is attached herewith. It has a monoclinic lattice & I 
> have tried to change Beta to Gamma, b to c & y to z. However, this 
> shifting changes the structure totally & exhibits a different XRD 
> pattern than experimental XRD. I want to make these changes as I want 
> to run *4D optimization* after volume optimization.
>
> Looking forward to hearing from you.
>
> with regards,
>
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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