The ABINIT Users Mailing List ( CLOSED )

[Josef Zwanziger <jzwanzig@dal.ca>]

Dear Colleagues, 

before I and a colleague here embark on a huge long series of phonon
calculations, I'd like to get the following clarified: 

in anaddb, when analyzing phonons, two input variables are brav and ngqpt. For
a moderately low symmetry cell, for example monoclinic, I'm assuming that brav
should be set to 1 (actually, for any symmetry other than fcc, bcc, or hex, is
that right?) Secondly, in general for low symmetry the suggested kpt grids 
from
prtkpt 1 are not simply ngkpt n1 n2 n3 type, but are expressed with more
complicated 3X3 kptrlatt variables. In this case, how do you input ngqpt
properly for anaddb?

thanks for your help,

Joe Zwanziger