Hi, 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, Eyvaz. --- 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 > __________________________________ Do you Yahoo!? Check out the new Yahoo! Front Page. www.yahoo.com -------------- next part -------------- A non-text attachment was scrubbed... Name: FeAl_phonon_THz_exp.ps Type: application/postscript Size: 20139 bytes Desc: FeAl_phonon_THz_exp.ps Url : /pipermail/attachments/20041104/f1cc69f6/attachment.ps
