[Pw_forum] FM and AFM calculations

Padmaja Patnaik padmaja_patnaik at yahoo.co.uk
Sun Aug 15 20:35:27 CEST 2010

Thank you for your explanation. 
Now if I want to do for FM calculations then i have to give some positive value of starting magnetization for all the elements even if they are not magnetic? For FM calculations can i give zero magnetization to few elements and positive value to other elements in the same compound?

Padmaja Patnaik

Research Scholar

Dept of Physics

IIT Bombay

Mumbai, India

--- On Sun, 15/8/10, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> wrote:


Message: 1
Date: Sat, 14 Aug 2010 16:39:26 +0200
From: Matteo Cococcioni <matteo at umn.edu>
Subject: Re: [Pw_forum] FM and AFM calculations
To: PWSCF Forum <pw_forum at pwscf.org>
    <AANLkTimWOt3mc0S8nLBF6as=w-eW9+mxYje+-=3=S8Z4 at mail.gmail.com>
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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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