[Pw_forum] Projwfc and NaN's

[Andrea Ferretti]

Hi Lex,

which version of Q-E are you using ??
running serial or parallel ??
is the problem reproducible ??

in order to figure out where the problem is, it would be of much help if
you could provide the make.sys file obtained during the configuration of
Q-E, and a working example showing the problem.

all the best
andrea

>
> 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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-- 
Andrea Ferretti
MIT, Dept Material Science & Engineering
bldg 13-4078, 77, Massachusetts Ave, Cambridge, MA
Tel: +1 617-452-2455;  Skype: andrea_ferretti
URL: http://quasiamore.mit.edu

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