[Pw_forum] Potassium PBE pseudopotential

Nicola Marzari marzari at MIT.EDU
Mon Sep 3 06:20:18 CEST 2007

Thanks Axel - I always forget this... The choice
3 8 10.0 ifqopt,nqf,qtryc almost always works.

The tutorial does mention the work "black art", though.


Axel Kohlmeyer wrote:
> On Sun, 2 Sep 2007, Nicola Marzari wrote:
> hi nicola, dmitry,
> it is usually not that easy. most of the -ca- (=LDA)
> potentials use ifqopt=2, which is not allowed for
> GGA functionals. as a consequence of changing that
> one frequently has to change a few parameters more
> and pay especially attention to negative densities
> during pseudization. the potassium potential should
> be ok with changing ifqopt to 3 only. it may help
> transferability to generate the all-electron
> calculation in slightly oxidazed config (+0.5).
> cheers and good luck,
>     axel.
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

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