[Pw_forum] Pw_forum Digest, Vol 35, Issue 29

[Padmaja Patnaik]

Thank you for your response. Will check as per your advise.

Padmaja Patnaik

Research Scholar

Dept of Physics

IIT Bombay

Mumbai, India

Message: 2
Date: Sun, 16 May 2010 18:22:14 +0200
From: Stefano Baroni <baroni at sissa.it>
Subject: Re: [Pw_forum] Doubt in starting magnetization value
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <B0126248-9A70-49EA-B5AD-194E1D785145 at sissa.it>
Content-Type: text/plain; charset="iso-8859-1"

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
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
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