[Pw_forum] magnetic interaction

[Stefano Baroni]

give them a different type label. the code will treat them as  
different, even though they have the same pp
SB

On Nov 5, 2009, at 6:47 AM, kajal jindal wrote:

> Hi,
>
> Thanks for ur previous reply, but i think this will work if the two  
> atoms considered are of different types. Actually i m working on ZnO  
> and I am substituting two O atoms with two N atoms and hence ,want  
> to consider the magnetic interaction between them..So how to proceed  
> in that case coz I have to consider ferromagnetic and  
> antiferromagnetic spin alignments for the two N atoms only..
>
> Thanks,
>
> sincerely,
> Miss Kajal
> (UTA)(University of Delhi)
>
>
> On Wed, Nov 4, 2009 at 1:39 PM, Mighfar Imam <mighfar at jncasr.ac.in>  
> wrote:
> You can specify equal but opposite (-ve) values of
> starting_magnetization(i) for the two atoms to cosider  
> antiferromagnetic
> interaction.
>
>
> Mighfar Imam
> PhD Student,
> Theoretical Sciences Unit,
> Jawaharlal Nehru Center for
> Advanced Scientific Research,
> Jakkur, Bangalore-64, India.
> Ph.(Lab.) +91 -(80) 22082835
> Cell: +919480336087
>
>
> kajal jindal
> > Hi,
> >
> > I am trying to study the magnetic interaction between two  
> atoms...and I
> > want
> > to  determine the stability of the ferromagnetic versus  
> antiferromagnetic
> > state..So for this,  I need to calculate the total energies  
> corresponding
> > to
> > both ferromagnetic and antiferromagnetic spin alignments...So.can  
> anyone
> > guide me how to calculate the energy by specifying the spin  
> alignments..?
> >
> > sincerely,
> > Miss Kajal
> > (UTA)(University of Delhi)
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> >
>
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

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