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: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120508/a87ad1de/attachment.htm
