[Pw_forum] Warning: negative or imaginary starting charge

[Eyvaz Isaev]

Dear Alexander,

Go ahead! That is just warning and arises  from Fast
Fourier Transformation of starting atomic charge
density into real space.  Doubtless, \rho(r) should be
a real function.

Best regards,
Eyvaz. 

--- Aleksandr Tkachenko  <sanix at operamail.com> wrote:

> Hello,
> 
>  I'm using the last version of pwscf (2.1) on an
> Itanium2 architecture. On running example01 files
> (any calculation) I get the following warning in the
> output:
> " Warning: negative or imaginary starting charge 
> -XXX.XXX   0.000000  1".
>  Even with this warning, the al.scf.david is able to
> converge (in a large number of iterations) and other
> calculations do not converge at all with "too many
> bands are not converged" error.
> 
> What can be the cause of the problem ?
> 
> Thanks in advance,
>  Alexander Tkachenko
> 
> -- 
>
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