[Pw_forum] problems with integrated charge

[Vivek Ranjan]

Hi !

I am trying to relax a structure. Within 3 scf steps the program aborts
with the following :
----------------------------------------------------------------------------
     WARNING: integrated charge=   207.40294106, expected=   208.00000000

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from electrons : error #         1
     charge is wrong
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
------------------------------------------------------------------------------

I have tried the following :

     occupations='smearing', smearing='mv', degauss=0.5

and changed the degauss value from 0.01 initially to 0.05, then 0.1, and
now 0.5. The integrated charge remains exactly the same at
207.40294106,when it expects it to be 208. The program aborts always in
the 3rd scf iteration.

What could be the reason ?

Thank you,
Vivek