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.
2. After my relax calculation is done, should I run a scf calculation
again with atomic positions I get from relax calculation?
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
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