[Pw_forum] error in routine electrons

[Vincenzo Verdolino]

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
>
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