[Pw_forum] problems with integrated charge

[Malgorzata Wierzbowska]

On Tue, 24 Oct 2006, Vivek Ranjan wrote:

> 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 ?
>


    Maybe, ecut, rhocut, choice of PP, or the structure is far from
"physical/chemical".....
- for me it happened when I made a mistake in the geometry.

  Gosia


> Thank you,
> Vivek
>
>
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