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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090912/b1f44092/attachment.htm
