Thanks Paolo, I'll give a try to this s well and let you all know how it works
Vincenzo On Mon, Jul 1, 2013 at 3:15 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it>wrote: > On Mon, 2013-07-01 at 14:35 +0200, Vincenzo Verdolino wrote: > > > thank you so much. I was sure that the problem was something > > really "stupid" > > not necessarily so. In principle, everything should work even > - if the cutoff for the charge density is larger than needed > - if the plane-wave basis set is too small to yield a good > description of the system > - if starting from random wave functions (files for most HGH > PP do not contain atomic wavefunctions) > - if there are unconverged eigenvalues > - ... > For some reason, however, wavefunctions after the first > diagonalization are so bad that the charge density is not > correct (notice the "negative charge": this is something > that should never happen for norm-conserving PPs). It is > a rather peculiar case. You should first of all try a > simpler case, e.g. bcc iron or something similar > > OP. > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130701/cb36a967/attachment.html
