[Wien] Ferrimagnetic calculation

[shamik chakrabarti]

Dear Wien2k users,

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?

Any response in this regard will be very helpful for us.

with besr regards,

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

[Stefaan Cottenier]

>  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

[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
> __**_
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at 
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien
>



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