[Pw_forum] error in routine electrons

[Paolo Giannozzi]

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