[Pw_forum] FM and AFM calculations

Matteo Cococcioni matteo at umn.edu
Sat Aug 14 16:39:26 CEST 2010

Dear Padmaja,

if you give zero starting_magnetization to all the atoms in your system you
will obtain a non magnetic solution.
The code won't be able to evolve any finite magnetization on any atom.
what you should do is to give finite magnetization to atoms, some positive
some negative, so that an antiferromagnetic
solution can in principle appear. The AFM solution could be not unique,
however, so different initial configurations
could correspond to different final results.

hope this helps,


On Sat, Aug 14, 2010 at 4:02 PM, Padmaja Patnaik <
padmaja_patnaik at yahoo.co.uk> wrote:

> Dear All
> I have a doubt in the input for FM and AFM calculations. I am calculating
> for a compound semiconductor. If i have three different elements in the
> sample. I want to proceed with FM calculations then in the input I give
> nspin =2 and some positive value for starting magnetization for each element
> in the sample. Again for AFM calculations I give the input as nspin =2 and
> zero starting magnetization for all the three elements. Is this correct?
> Thanking in advance
> regards
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
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