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
