[Wien] Tr : Spontaneous polarization with Berry phase method
Oleg Rubel
orubel at lakeheadu.ca
Wed Nov 6 23:48:26 CET 2013
Dear Mostefa,
For a long time we wanted to enable spin polarization in BerryPI. Maybe
it is the right time to look at it.
> How can I calculate spontaneous polarization ? whith "LSDA+U and
> antiferromagnetic state (AFM-C)" or "LSDA and Non-Mgnetic state (NM)".
AFM-C will require a larger cell (2x2x2), so at that point I would stay
with a single cell. I am trying LSDA+U for your structure and will let
you know how to proceed.
Thank you
Oleg
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