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, Saulėtekio al. 7 LT-10223 Vilnius, Lithuania
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