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[Matthieu Verstraete <mjv500@york.ac.uk>]

Hi Martin, thanks for the precious info.

On Wed, 31 May 2006, Martin Fuchs wrote:

> 4) the 3d wavefunction that for a Si++ with 3s1 3p0.75 3d0.25 occupation,
> generated by a separate run; the occupation is like in the BHS paper;
> this yields a bound eigenstate, i.e. a localized function, to be prefered
> e.g. for the Kleinman-Bylander form of the pseudopotential (of course
> irrelevant if d is used as local component, see below too!)  or for
> projected DOS purposes
Now this is strange. What could be is that the old pseudopotentials which 
existed for 4 or 5 elements were preserved and incorporated into the ones 
I had generated. Could it be that the the whole file (psp+pswf) was 
generated from this same configuration? Probably not. In any event I 
didn't do any of the psp and pswfk mixing in these pseudopotentials, so it 
really is wierd. I'm more inclined to believe your reverse engineering 
than my memory, though. How do you reverse engineer? Or is that just 
personal craft?

> 6) thus this is not a problem of changing fhipp versions but
> of how fhipp has been used:)
or abused as the case may be.

> ... and perhaps more importantly
>
> 7) the abinit files for Si and N (and presumably other main group
> elements) contain f components. If I understand alright, those f's
> are included in an actual abinit run!? Usually, s,p,d should be sufficient
> for Si and N, and d is an appropriate local potential (this holds for
> many other main group elements too, not for transition metals).
> Why the extra computational effort (5 more pseudopotential projections)
> for including also the f's???
My process was a script which explains why everyone has f channels. Not 
optimal, I agree, but it insured some measure of preliminary testing. If 
someone wants to tweak them, please feel free! It would suffice to cut out 
the excess psp and pswf and reduce the maximum l value in the header. For 
the first 2 rows at least, it would be worth it.

Matthieu


--
================================================================
Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
Dept. of Physics, University of York,     tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14