Hi, Could you increase your Kpoint mesh to a denser one instead of 5x5x5 and find out if the code still complains. Best regards,
On Tue, Aug 10, 2010 at 9:31 AM, Hagai Eshet <hagai.eshet at gmail.com> wrote: > *Dear all, > ** > **I'm trying to calculate the electronic DOS for liquid sodium at high > pressure. > The scf calculation is going well, but the nscf stops with the following > message: > > Message from routine efermit: > internal error, cannot braket Ef > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from tweights : error # 1 > bad Fermi energy > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%** > ** ** > **I search for this problem in the forum and found few suggestions. > **So I tried to change nbnd, k-points grid, mixing_mode** > > and smearing but it doesn't work. > > Does anyone have suggestion? > > **Best regards, > Hagai Eshet** > > P.S I attached my input files > * > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Phillip W. Otieno Nyawere, International Center for Theoretical Physics, ICTP, Strada Costriera, 11 - 34014, Galileo Guest House, Trieste, Italy. Tel +393382213805 pnyawere at gmail.com, potieno at kabarak.ac.ke The battle belongs to the Lord. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100810/f00c2f95/attachment.htm
