[Wien] runafm_lapw and runsp_lapw

[Nandan Tandon]

Thank you Prof. Blaha, for the clarification.

Nandan.

On Wed, 5 Apr 2006, Peter Blaha wrote:

> You can use runafm ONLY when the atoms are identically.
> Otherwise this is not AFM, but at best called   "ferrimagnetic".
>
>> I have followed the instructions in the UG for the AFM calculations. Also,
>> this behaviour is only observed in the cases where the AF atoms are not alike.
>> For cases where the AF atoms are identical the calculations do work as
>> expected i.e. the (energy_AF - energy_FM) is about 0.15 Ry or smaller.
>>
>> Thank you again, now i know which energies to trust.
>>
>> Nandan.
>>
>> On Wed, 5 Apr 2006, Peter Blaha wrote:
>>
>>> You are doing something wrong in the AFM calculation.
>>>
>>> The difference between AF and FM is in most cases very small, in the order
>>> of a
>>> few mRy, but never ever 10Ry.
>>>
>>> Trust the runsp results.
>
>
>                                      P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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Nandan Tandon
Research Student
Department of Physics,
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