[Pw_forum] Doubt in magnetic behaviour

[Axel Kohlmeyer]

On Fri, 2009-05-15 at 13:32 +0000, Padmaja Patnaik wrote:

dear padmaja,

this is a good question to try and answer for yourself.
you will be rewarded with a much better understanding 
of what you are doing and why. just consider what smearing
is used for in the first place and whether, in principle,
you can principle get the same (quality) result with fixed
occupations as well.

good luck,
    axel.

> 
> 
> I have another querry, while performing scf calculations for a
> semiconductor to which a transition metal has been added,  which
> occupations should be used, fixed or smearing?
> 
> Thanks in advance
> Regards
> 
> 
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
> 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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