[Pw_forum] a question about magnetization

[mohsen modaresi]

Dear Stefano
Thanks
Ih has dont want any things whic conflict with nature, I want to calculate
GMR (in the situation with out any magnetic field there is an exchange
coupling which leads to different magnetization, But this kind of exchange
coupling do'nt colculated in Q.E so it must be intered artifically)
Thanks for your answers

Mohsen Modarersi





On Mon, Nov 30, 2009 at 10:32 AM, Stefano Baroni <baroni at sissa.it> wrote:

> If what you want is different from what Mother Nature wants (or, rather
> from the caricature of Mother Nature's willings given by DFT/GGA/etc.) the
> only way is to use magnetic constraints. They used to be implemented. Don't
> know what the current situation of the implemenattion is. You can try
> without constraints to start with ... SB
>
> On Nov 30, 2009, at 7:32 AM, mohsen modaresi wrote:
>
> Dear Paolo
> Thanks for your answer
> But I want a situation which atoms have different magnetization at the
> final,
> is there any suggestion?
> Thanks
>
> Mohsen Modaresi
>
> On Sun, Nov 29, 2009 at 1:19 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:
>
>>
>> On Nov 29, 2009, at 9:39 , mohsen modaresi wrote:
>>
>> > 1) A and B have parallel magnetization direction
>> > 2) A and C have anti parallel magnetization direction
>> > could i inter this deference in calculation
>>
>> with an appropriate usage of "starting_magnetization"
>> you should be able to select between a final state of
>> type 1) or 2). Energy differences may turn out to be
>> VERY small, though
>>
>> Paolo
>> ---
>> Paolo Giannozzi, Dept of Physics, University of Udine
>> via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>
>>
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> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
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