[Pw_forum] further: born charges in rhombohedral unit cell.
Stefano de Gironcoli
degironc at sissa.it
Fri Apr 8 13:43:57 CEST 2011
On 04/08/2011 01:35 PM, sonu kumar wrote:
> Respected Prof. Stefano de Gironcoli and QE users,
>> Are the symmetry operations determined in the two systems the same ?
>> because there is a symmetry reason.
>> like a mirror plane or something ...
> Na(H) and F have D3d , C3v site sym resp.
so, i guess, Na(H) should have diagonal Z* while F could have off
diagonal one and could be non-symmetric ...
>> If your symmetry allows the born effective charge to be non zero they
>> will, much or little depending on the details of the system.
> NaHF2 is mainly ionic than CuAlO2, so one may expect to have differences
> in born-effective charges.
> Thank you very much.
> with regards,
> Pw_forum mailing list
> Pw_forum at pwscf.org
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