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On 04/08/2011 01:35 PM, sonu kumar wrote:
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<pre wrap=""> Respected Prof. Stefano de Gironcoli and QE users,
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<pre wrap="">Are the symmetry operations determined in the two systems the same ?
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Yes.
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<pre wrap="">because there is a symmetry reason.
like a mirror plane or something ...
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Na(H) and F have D3d , C3v site sym resp.
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so, i guess, Na(H) should have diagonal Z* while F could have off
diagonal one and could be non-symmetric ...<br>
<br>
stefano<br>
<br>
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cite="mid:BANLkTinqJ6bu6sLER7ndXe7ZeW9zJgG=oQ@mail.gmail.com"
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<pre wrap="">If your symmetry allows the born effective charge to be non zero they
will, much or little depending on the details of the system.
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NaHF2 is mainly ionic than CuAlO2, so one may expect to have differences
in born-effective charges.
Thank you very much.
with regards,
Sonu
IITD
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