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.pe...@list.lu> wrote: > [image: Boxbe] <https://www.boxbe.com/overview> This message is eligible > for Automatic Cleanup! (manuel.pe...@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-boun...@pwscf.org wrote: ----- > To: PWSCF Forum <pw_forum@pwscf.org> > From: Krishnaiah Kallamadi > Sent by: pw_forum-boun...@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.mer...@gmail.com> > wrote: > >> [image: Boxbe] <https://www.boxbe.com/overview> This message is eligible >> for Automatic Cleanup! (andrius.mer...@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@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@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > -- Thanks and Regards, K.Krishna JRF, AcSIR-RE CSIR-SERC
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