[Pw_forum] GDIR in Berry phase calculation

[Paolo Giannozzi]

On Tue, 2013-11-12 at 08:58 -0500, Caloma Trumica wrote:

> I want to calculate polarization in the x direction in real space
> using the berry phase method. I was wondering which "gdir" I should
> set in the input file? gdir = 1 or gdir = 2?

gdir=1 is crystak axis 1 and so on, Crystal axis are described in the
documentation and reprinted in cartesian coordinates in the output.
Often, but not always, the x axis is along direction 1, i.e. gdir=1

Paolo

> Thanks for your help.
> 
> 
> Andy
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222