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
