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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
