[Pw_forum] Band structure of non-metallic antiferromagnet

[Lorenzo Paulatto]

On Wed, 22 Dec 2010 23:04:46 +0100, Paolo Giannozzi  
<giannozz at democritos.it> wrote:
> actually the input documentation says
>                  If you fix the magnetization with "tot_magnetization",
>                  you should not specify starting_magnetization.
> Setting starting_magnetization should be sufficient to produce an AFM
> state (if the systems wants to go there)

The documentation is wrong: unfortunately a check slipped in the code  
which requires a starting_magnetization to be specified even when the  
magnetization is constrained IF AND ONLY IF the constraint is specified  
with constrained_magnetization='total', fixed_magnetization(3)=XXX.

Workaround: use tot_magnetization instead. I.e. change:

  constrained_magnetization='total'
  fixed_magnetization(3)=XXX

to

  tot_magnetization=XXX


best regards


-- 
Lorenzo Paulatto (IdR)
IMPMC - CNRS UMR 7590 & Université P&M Curie
T23-C13/23-5e27 - 4 place Jussieu - 75252 Paris Cedex5
phone: +33 (0)144 27 5211
www:   http://www-int.impmc.upmc.fr/~paulatto/