[Pw_forum] a question about magnetization

[Stefano Baroni]

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) /  
stefanobaroni (skype)

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