[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



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