In my experience your first approach is required to do the
AF calculations, in addition you need to specify multiplicity or nelup and
down (depending on which QE version you are using). If you only use the
second approach alone your magnetic center may result a Lowdin population of
0 ( at least I have seen for homo valence systems). Again to confirm AF
states please do Lowdin analysis.
Hope this will be helpful.
On Thu, Jan 13, 2011 at 12:55 AM, Padmaja Patnaik <
padmaja_patnaik at yahoo.co.uk> wrote:
> Dear All
> For an anti-ferromagnetic calculation to run in QE which of the following
> way is more correct.
> 1. specify different values of starting magnetization for different atoms
> in the compound. I mean one positive and one negative value.
> 2. specifying the nelup and neldown.
> Thanks and regards
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
> Pw_forum mailing list
> Pw_forum at pwscf.org
Department of Chemistry, NanoScience Technology Center
12424 Research Parkway, Suite 400
University of Central Florida
'friendship doubles joys and reduces sorrows by half' (Francis Bacon).
-------------- next part --------------
An HTML attachment was scrubbed...