[Pw_forum] Help in cif file atomic positions

[Andrius Merkys]

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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