[Wien] runsp_lapw following afm_lapw

[Gerhard Fecher]

Just from experience:
It is helpfull to use charge consitence -cc 0.001 (at least) for AFM cases in SP calculations
otherwise one ends up very easily in a ferrimagnetic state.

Ciao
Gerhard
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Stefaan Cottenier [stefaan.cottenier at fys.kuleuven.be]
Gesendet: Mittwoch, 13. Februar 2008 09:18
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] runsp_lapw following afm_lapw

This is only because runafm is not guaranteed to be always correct (not
yet detected bugs etc.). To be safe, you should therefor continue
afterwards with a few iterations using runsp. If runafm was correct for
your case, nothing will change. If there was a bug (or if the material
wants to be ferrimagnetic rather than antiferromagnetic) you will see
changes.

Stefaan

Wenmei wrote:
> Dear Wien2k users,
> recently, I have done some AFM calculations, but I have somewhat confused
> by the recommedation below from the Wien2k userguide
> " It is recommended that you save your work(lapw_save) and check the
> results by continuing with a regular runsp_lapw. If nothing
> changes(E-tot and other properties),then you are ok."
> why E-tot and other properties should not change by continuting a
> regular runsp_lapw? if it is truely so, will it be conclude that the
> final converged result has dependence of the initial given condition,
> not uniquely determined???
> Any suggestion will be greatly appreciated!
> Best regards,
> Iphyboy
>
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