Dear Somayeh; Since you have reduced the beta-mixing and increased the cut-off without success, try to change the type of diagonalization (for the two kind of PP)...it will may be work.?
Good luck ======================================= Abdesalem HOUARI ------------------------------------------------------------------------------------------- Department of physics, Theoretical Physics Laboratory University of Bejaia-06000. Algeria. E-mail:?abdeslam.houari at univ-bejaia.dz & habdslam at yahoo.fr https://sites.google.com/site/houariabdeslam/homepage ======================================== --- En date de?: Jeu 1.3.12, somayeh fotohi <somayehfotohi at yahoo.com> a ?crit?: De: somayeh fotohi <somayehfotohi at yahoo.com> Objet: [Pw_forum] scf calculations ?: Pw_forum at pwscf.org Date: Jeudi 1 mars 2012, 9h40 Dear all, ? I performe?scf calculations but running the program is stopped with erorr " too many bands are not converged".I chane the below parameter in the input scf but?the error remains . ? - reduce mixing beta from 0.7 to 0.5 and 0.3. - increase energy cut off to from 60 to 70 Ry Also, I alter?C.pz-vbc.UPF to C.pz-rrkjus.UPF but this failure appears?" diagonalization (ZHEGV*) failed " ? ?Can anyone help me? ? Somayeh Fotoohi ? ? -----La pi?ce jointe associ?e suit----- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120301/72f2f90c/attachment.htm
