[Pw_forum] "charge is wrong"

[Stefano de Gironcoli]

Dear Framcesca,
    when does the error occurs ?
    before/after the first scf iteration? just after an ionic move ? 
after restarting an interrupted run ?
    stefano

 Francesca Costanzo wrote:
> Dear all,
> I have a problem when I run the optimization geometry of
> terthiophene on Si(001).
>
> The error looks like:
> -------------------------------------------------------------------------
> WARNING: integrated charge=   476.79997686, expected=   490.00000000
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       from electrons : error #         1
>       charge is wrong
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>       stopping ...
> --------------------------------------------------------------
> I have read in your forum that this error can be generated by a wrong 
> pseudopotential.
> I don't think is that the problem 
> since  I have already optimized with the same conditions and the 
> same pseudopotentials the dithiophene molecule on the Si(001) surface 
> and the surface Si(001) such as.
> May you suggest to me what should I pay attention to ?
> best regards,
>  		Francesca Costanzo
>
>