[Wien] Warning during x symmetry

[Peter Blaha]

This space group has 2 settings, one with or without inversion at the 
origin of the cell.

Wien2k uses the setting with inversion.

You must accept the changes made by sgroup (case.struct_sgroup).

Am 24.04.2024 um 13:04 schrieb shamik chakrabarti:
> Dear Wien2k users,
>
>                     I am started to simulate structure of NiS2 (file 
> attached), which showed an warning during x symmetry
>
> SPACE GROUP CONTAINS INVERSION
>          BUT ATOMS SHOULD BE SHIFTED BY  -0.00000000   2.76745775  -1.60073365
>          (NOTE: You must convert carthesian to internal coordinates)
>   alpha(3) .lt. 89.8; reset to 90.1
> 0.003u 0.000s 0:00.00 0.0%	0+0k 0+32io 0pf+0w
>
> I have tried to change the origin by changing the coordinates. However, the changed structure exhibit Rmt overlap
>
> Any comment would be highly appreciated.
>
>
> 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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