> Dear all QE users, > > I am trying to run relax calculation for my ZnO system. There are > something I want to ask. > 1. In running relax calculation, what occupations should I use? I am > trying to use occupations = 'tetrahedra', but it doesn't work. I am > afraid if I use occupations = 'smearing', my result calculation doesn't > valid since ZnO is a semiconductor, not a metal.?
? For semiconductor?? occupations=fixed > > 2. After my relax calculation is done, should I run a scf calculation > again with atomic positions I get from relax calculation?? ? ?? For what? ?? > I also attach my input file. Thank you very much for your attention. > > Regards, > Angga > ? > Angga Dito Fauzi > Undergraduate Student > Department of Physics, Faculty of Mathematics and Natural Sciences > Universitas Indonesia, Depok 16424, Indonesia > Phone: +628124139348 > Email: angga_dito_fauzi at yahoo.com > -- > This message has been scanned for viruses and > dangerous content by MailScanner, and is > believed to be clean. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130110/d6fe8636/attachment.html
