Dear Xirainbow If i have to write occupations from input for say for Cr (nbnd=12) how does my occupations card look like
On Sat, Sep 12, 2009 at 11:59 AM, xirainbow <nkxirainbow at gmail.com> wrote: > Dear udayagiri sai babu? *If you deal with non-metal, you can choose > "fixed".* > In metal, band structure will cross fermi level. This may result into > non-convergence of scf calculation. > *Therefore,if you deal with metal, the occupation can accelerate the > convergence.* > *But you much check the convergence of the occupation value.* > > http://blog.sina.com.cn/s/blog_5f15ead20100d1ki.html > There are some convergence test result. I hope it will give you some help?? > * > * > On Sat, Sep 12, 2009 at 6:15 AM, udayagiri sai babu <udayagiri3 at > gmail.com>wrote: > >> Dear all >> Can somebody clearly tell me how to define occupations from input. I cant >> find much about that in this forum. The card "occupations" described in the >> example 11 for Al is not at all clear to me. What are those values mean. >> Looking forward to your help.... >> >> >> -- >> U.Saibabu >> PhD student, >> Deformation mechanisms modeling group, >> Materials engineering department, >> IISc Bangalore, >> India. >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > ____________________________________ > Hui Wang > School of physics, Nankai University, Tianjin, China > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- U.Saibabu PhD student, Deformation mechanisms modeling group, Materials engineering department, IISc Bangalore, India. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090912/28dfa5c7/attachment.htm
