[Pw_forum] Four Electron Pseudopotnetial for tin: US vs NC-PP
Lorenzo.Paulatto at impmc.upmc.fr
Tue May 8 19:50:32 CEST 2012
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
> 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
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.
Lorenzo Paulatto IdR CNRS @ IMPMC/UPMC - Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
mail: 23-24/4é14 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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