[Pw_forum] systems with more than 10 types of atoms per unit cell
jsqdmg at gmail.com
Mon Oct 28 12:22:20 CET 2013
Hi, I have a anti-ferrimagnetic compound. I guess atoms which are not
related by symmetry should be treated as different types, right?
On Mon, Oct 28, 2013 at 1:31 AM, Paolo Giannozzi
<paolo.giannozzi at uniud.it>wrote:
> On Mon, 2013-10-28 at 00:57 -0700, Yundi Quan wrote:
> > Is it possible to calculate systems with more than 10 types of atoms
> > per unit cell? The compound that I'm interested in has 4 atoms per
> > unit cell. However, due to magnetic ordering, the unit cell become 4
> > times larger. Therefore, there are 16 non-equivalent atoms per unit
> > cell.
> of course it is (just change the value of ntypx from 10 to what you
> like in Modules/parameters.f90, recompile) but unless all your atoms
> are magnetic, you shouldn't need that many kinds of atoms.
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> Pw_forum mailing list
> Pw_forum at pwscf.org
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