[Pw_forum] problems with integrated charge

[Paolo Giannozzi]

On Oct 25, 2006, at 24:22 , Vivek Ranjan wrote:

> 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
> [...]
> What could be the reason ?

incorrect data. The only reason related to the code I am aware of, is
a failure of the parallel algorithm for subspace diagonalization. You
can try to disable it, following the instructions I posted a few days  
ago.

If you have evidence that your data is good and the code still doesn't
work, please provide a test

Paolo