[Pw_forum] Doubt in starting magnetization value

[Stefano Baroni]

may be your allegedly "non-magnetic" material is actually magnetic? (or at least predicted to be so by the XC functional you are using ...)
SB

On May 16, 2010, at 4:31 AM, Padmaja Patnaik wrote:

> Dear all
> 
> I have the following doubt. Is it possible that in a non magnetic sample, when i perform the scf calculations with a small value of starting magnetization (starting_magnetization=0.5) for each type of atom in the sample, then the final value of 'total magnetization' obtained will be some positive value? I expect that 'total magnetization' to be zero irrespective is the starting magnetization value as the sample is non-magnetic. 
> 
> Regards
> 
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
> 
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
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