[Pw_forum] Help in cif file atomic positions

[Krishnaiah Kallamadi]

I used *CIF2CELL*,  But it is saying because compound is alloy, It can't
generate correct *scf.in <http://scf.in>* file for espresso

On Fri, Oct 7, 2016 at 5:28 PM, Manuel Pérez Jigato <manuel.perez at list.lu>
wrote:

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>
> hi
>
> you could try CIF2CELL, freely available (look for it in the web)
> this software produces input for ESPRESSO (and other ab-initio codes)
> starting from CIF files
> I like it a lot: easy to use and very helpful
>
> regards
>
> Manuel
>
> -----pw_forum-bounces at pwscf.org wrote: -----
> To: PWSCF Forum <pw_forum at pwscf.org>
> From: Krishnaiah Kallamadi
> Sent by: pw_forum-bounces at pwscf.org
> Date: 10/07/2016 01:53PM
> Subject: Re: [Pw_forum] Help in cif file atomic positions
>
> 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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-- 
Thanks and Regards,

K.Krishna
JRF, AcSIR-RE
CSIR-SERC
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