[Wien] Ferrimagnetic calculation

[shamik chakrabarti]

Dear Stefan Cottenier Sir,

                 Thank you very much for your reply. We got our answer.

with best regards,


On Tue, Jul 19, 2011 at 6:46 PM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>                             We want to do a calculation on [A][B]O4
>> type  ferrimagnetic material where [A] & [B] are two sublattices having
>> opposite spin orientations. Now my question is:
>>
>> Whether we can do this calculation by modifying case.inst file
>> accordingly (making [A] and [B] spin opposite) and choosing
>> *ferromagnetic calculation*?
>>
>>                                                           OR
>>
>> We have to go for *antiferromagnetic calculation* and then we should
>> modify the case.inst file accordingly?
>>
>
> An antiferromagnetic calculation (runafm_lapw) is only possible when you
> have moments that are exactly opposite. For a ferrimagnetic case you need to
> put the proper moments in case.inst, and do a normal spin-polarized
> calculation (runsp_lapw).
>
> Stefaan
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>



-- 
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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