[Pw_forum] Help in cif file atomic positions

[Krishnaiah Kallamadi]

As per my knowledge,
espresso can't deal with above cif file. Please help me and correct if I am
wrong.

On Fri, Oct 7, 2016 at 11:33 AM, Andrius Merkys <andrius.merkys at gmail.com>
wrote:

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> Dear Krishna,
>
> On 07/10/16 08:30, Krishnaiah Kallamadi wrote:
>
> In a *cif* file attached below, two different atoms have same atomic
> positions with occupancy of 0.5. Due to this i am not able to generate *scf.in
> <http://scf.in>* file from cif2cell program. Please help me.
>
>
> you have to account for a joint 0.5N+0.5C site at this position. I am not
> sure if/how such thing is possible at QE input, but AFAIK, people are
> dealing with such models.
>
> HTH,
> Andrius
>
> --
> Andrius Merkys
> PhD student at Vilnius University Institute of Biotechnology, SaulÄ—tekio al. 7
> LT-10223 Vilnius, Lithuania
>
>
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-- 
Thanks and Regards,

K.Krishna
JRF, AcSIR-RE
CSIR-SERC
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