[Pw_forum] Magnetization in the Adsorption of Molecular O2

[Paolo Giannozzi]

On Tue, 2013-06-11 at 06:59 -0400, Vic Bermudez wrote:

> Clearly I'm doing something wrong here

maybe you are, but not "clearly". I don't see anything fundamentally
wrong in a magnetization that is neither 2 nor 0 for a chemisorbed 
O2 molecule on a nonmagnetic surface.

> input_dft='pw91'

it may be unrelated to your case, but please note the following
(from Doc/release-notes):

   * VERY NASTY bug: exchange-correlation keyword 'PW91' was incorrectly
     interpreted (PZ LDA instead of PW) in all 4.3.x versions

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