On 27 July 2012 20:07, Derek Stewart <stewart at cnf.cornell.edu> wrote:
> I would like to use the PW91 Mg pseudopotential for some calculations, > but I noticed something odd in the occupation listed at the beginning of > the pseudopotential. > > Dear Derek, a good quality pseudopotential works in a vast range of conditions, not only in the generation occupations. I.e. if the pseudo is well tested, no need to worry: the pw.x code will still use the "right" number of electrons, your cell won't be charged. -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120728/a50e9384/attachment.htm
