[Pw_forum] systems with more than 10 types of atoms per unit cell

[Paolo Giannozzi]

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