[Pw_forum] Warning: negative or imaginary starting charge
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,
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