[Wien] electronic polarization

[Oleg Rubel]

Dear Rahimi,

here is what I understand from reading the paper:

> As far as I know SO has been very recently implemented in the BerryPI
code by Oleg Rubel (after publishing the Nature Commun.) . I am not sure
whether the BerryPI developed by Oleg was used in the above paper. Maybe
you had your own developed unofficial Berry Phase program with SO(?).

BerryPI was not used there, since the spin polarization feature was added
at the end of 2013. The polarization calculations were done with VASP (see
the Method section).

> So, my question is that whether the SO coupling was used only for
relaxation of the system or it was applied for calculating the electronic
polarization too.

My guess would be that you need SO in order to induce ferroelectric
displacements as per PRL 106, 026401 (2011). So it is important for the
structure, but may not be so critical for the polarization itself. (The
orbital potential needs to be there.)


I hope it will help.

Thank you
Oleg
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