[Pw_forum] magnetic interaction

[Duy Le]

The code does not understand your 2 oxygen atoms are of the same type unless
you tell it to understand so (O Mass PP). You just need to define 2
different type (for oxygen):
O1 Mass PP
O2 Mass PP
....

--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"


On Thu, Nov 5, 2009 at 12:47 AM, kajal jindal <kajalmh18 at gmail.com> 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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>
>
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