[Pw_forum] k point selection
Luke Thulin
lukethulin at netscape.net
Tue Jun 13 16:48:26 CEST 2006
Hello everyone,
I don't have a very good understanding of how to properly choose my k
points for sampling. Therefore, I'm currently staying with automatic
generation. To do band structure plots, is it necessary to choose the
same number of k points for both the scf and nscf calculations, or can
less be used for the scf?
If I try to enter a list of k points manually so that I can choose my
path, how do you determine the weights?
Thanks,
Luke
More information about the users
mailing list