[Wien] Confusion about monoclinic lattice

[shamik chakrabarti]

Dear Prof. Blaha,

                Thank you for your advice, Sir. It is running fine now.

with regards,

On Sat, 14 May 2022 at 11:46, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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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>
> --
> -----------------------------------------------------------------------
> 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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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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