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: > [image: Boxbe] <https://www.boxbe.com/overview> This message is eligible > for Automatic Cleanup! ([email protected]) 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > -- Thanks and Regards, K.Krishna JRF, AcSIR-RE CSIR-SERC
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