[Pw_forum] Help in cif file atomic positions

Krishnaiah Kallamadi krishnsustain at gmail.com
Fri Oct 7 15:29:48 CEST 2016


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:

> [image: Boxbe] <https://www.boxbe.com/overview> This message is eligible
> for Automatic Cleanup! (manuel.perez at list.lu) Add cleanup rule
> <https://www.boxbe.com/popup?url=https%3A%2F%2Fwww.boxbe.com%2Fcleanup%3Fkey%3D5mIWJiXqfAVDJSbTzloNaXO2oDMenQuTb1P0FwOGFrM%253D%26token%3D5vIEbEdNtWRIEghXrNsqXOhh82elgPNfT4QhT0HZVZDEKUKSUoPCBuC94rFtPd0dkOBUXggcKneU%252FuZf%252Ba%252B%252FiHBEg5XT3RJtH%252BlqvJwNxjw0LsVlI9uqkiMUlvkHYR%252BOG5hzTfG%252FDMQ%253D&tc_serial=27077121623&tc_rand=768335961&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001>
> | More info
> <http://blog.boxbe.com/general/boxbe-automatic-cleanup?tc_serial=27077121623&tc_rand=768335961&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001>
>
> 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:
>
>> [image: Boxbe] <https://www.boxbe.com/overview> This message is eligible
>> for Automatic Cleanup! (andrius.merkys at gmail.com) Add cleanup rule
>> <https://www.boxbe.com/popup?url=https%3A%2F%2Fwww.boxbe.com%2Fcleanup%3Fkey%3DXwuYbtQTWmfZGZsFKbO6InxZfjQtGSxrL%252FwuVJ%252FUXAE%253D%26token%3DJUW0Wts7GmUB4X1qCEMY8jvGAd0zfkPK1lTr9NzQRQI0yaxZFlH1MMfBGJfWwNxAn9vrVh0QLSJUWizBuQx1RH1a7mw3Iol2zUDxjiWVehZ%252Bx2PzIhsM%252FIEhy78t1KraT3iv3nEj9prEPJ0yaqyzmA%253D%253D&tc_serial=27072627350&tc_rand=1012971690&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001>
>> | More info
>> <http://blog.boxbe.com/general/boxbe-automatic-cleanup?tc_serial=27072627350&tc_rand=1012971690&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001>
>>
>> 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
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>
>
> --
> Thanks and Regards,
>
> K.Krishna
> JRF, AcSIR-RE
> CSIR-SERC
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>


-- 
Thanks and Regards,

K.Krishna
JRF, AcSIR-RE
CSIR-SERC
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20161007/4df9f3c7/attachment.html>


More information about the users mailing list