[Pw_forum] Four Electron Pseudopotnetial for tin: US vs NC-PP

[Giovani Faccin]

Thank you Lorenzo!

I realized what I'd written made no sense right after sending the email.
Was typing another one to correct that, but you were faster. It's the after
lunch sleepness :O)

Giovani


2012/5/8 Lorenzo Paulatto <Lorenzo.Paulatto at impmc.upmc.fr>

> On Tue, 08 May 2012 19:45:38 +0200, Giovani Faccin
> <faccin.giovani at gmail.com> wrote:
> > 1 - On the 6D line, why a negative number of electrons? Sorry if I'm
> > mistaken, but shouldn't that number be positive?
>
> No, this is correct, it only means that the state label is reserved but
> not used in the all-electron calculation. However, I would rather use the
> 5D instead of the 6D, but I does not really make any difference for the
> pseudo-wavefunctions.
>
> > 2 - On this same line, why not use the reference energy (0.00), since
> > it's a bound state, as done in 5S and 5P?
>
> Because using a negative occupation number the eigenvalue is not computed
> :-)
>
> >
> > 3 - If everything else is ok, the cutoff parameters (the 2.50 and 2.70
> > guys in the 6th and 7th columns) are usually to blame when generation
> > fails.
>
> Indeed, I think it is almost impossible to find a good cutoff radius for
> all the 5 reference wavefunctions, maybe one could start with a
> single-channel pseudopotential; then only add a second channel if
> necessary. However, 2 channels are required for ultrasoft, maybe Sven
> really want to make an USPP in the end.
>
> bests
>
> --
> Lorenzo Paulatto IdR CNRS @ IMPMC/UPMC - Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www.impmc.upmc.fr/~paulatto/
> mail:  23-24/4é14 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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