[Pw_forum] Spin-Unrestricted Calculation for O2 Adsorption

[Paolo Giannozzi]

On Tue, 2013-05-07 at 19:28 -0400, Vic Bermudez wrote:

> starting_magnetization=0.17

should be starting_magnetization(1)=0.17
and should not be needed if option

> occupations='from_input'

is present. In general: either you set the
occupations or the total magnetization,
or you set them free and give a starting
magnetization to break the symmetry

P/
-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222