[Pw_forum] a question about example06

Eyvaz Isaev eyvaz_isaev at yahoo.com
Thu Nov 4 13:36:05 CET 2004


This is usually connected to splitting of optical
phonon modes at the \Gamma-point for polar
semiconductors and insulators. I have already done
phonon calculations for FeAl and there was no problem
(please find attached file). More likely, you consider
FeAl as a semiconductor, if you follow the example 6. 

Try removing epsil=.true., and then adding keywords
for the metallic case (occupations,smearing, degauss)
in scf.in and nscf.in files.

Best regards,

--- Yi Kong <yi.kong at gmail.com> wrote:

> Dear all,
>    I have followed the example06 to calculate the
> phonon spectra of B2
> FeAl alloy. The pwscf program run and ended
> normally, but the two
> files named matdyn.out and phdos.out only have the
> following messages:
> %%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from matdyn : error #        -1
>     non-analytic term for q=0 missing !
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> can anyone give me some advice?
> thanks for your attention!
> sincerely
> Y. Kong
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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