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
[email protected] wrote: -----
To: PWSCF Forum <[email protected]>
From: Krishnaiah Kallamadi
Sent by: [email protected]
Date: 10/07/2016 01:53PM
Subject: Re: [Pw_forum] Help in cif file atomic positions
--
From: Krishnaiah Kallamadi
Sent by: [email protected]
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 <[email protected]> wrote:
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 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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