[Wien] runafm_lapw and runsp_lapw

[Peter Blaha]

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
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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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