[Pw_forum] Projwfc and NaN's
Lex Kemper
lex at phys.ufl.edu
Fri Jul 3 20:06:16 CEST 2009
Hey everyone,
I'm using projwfc to look at the contribution of certain orbitals to the
band structure. I am running into a strange result though for one of my
systems -- for some kpoints, the |psi|^2 is NaN for all energies. This
is of course not correct, unless all the projections are 0 identically
which I highly doubt is right (the kpoints just next to the one that
gives NaN look fine).
Any ideas where this originates?
Thanks,
Lex Kemper
Department of Physics
University of Florida
P.S. My apologies if this ends up on the listserv twice, I believe I
sent it from the wrong e-mail address before.
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