[Pw_forum] Warning: negative or imaginary starting charge

Aleksandr Tkachenko sanix at operamail.com
Sat Oct 16 05:46:59 CEST 2004


 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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