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. > > P. > -- > 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 > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131028/3fd397e5/attachment.html
