On 10 January 2013 09:01, Angga Fauzi <angga_dito_fauzi at yahoo.com> wrote:
> 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. > > What do you mean by "it does not work"? Which symptom make you suspect that it may not be working? > > 1. I am afraid if I use occupations = 'smearing', my result > calculation doesn't valid since ZnO is a semiconductor, not a metal. > > If it is not a metal, you can normally use fixed occupations. > 1. After my relax calculation is done, should I run a scf calculation > again with atomic positions I get from relax calculation? > > You only need to for variable cell calculations, and only for code older that 5.0. cheers -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130112/0d98baf6/attachment.html
