[Pw_forum] Warning: negative or imaginary starting charge
eyvaz_isaev at yahoo.com
Sat Oct 16 10:14:42 CEST 2004
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.
--- Aleksandr Tkachenko <sanix at operamail.com> wrote:
> 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
> " 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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