[Pw_forum] Warning: negative or imaginary starting charge

Gerardo Ballabio g.ballabio at cineca.it
Mon Oct 18 09:40:51 CEST 2004

On Sat, 2004-10-16 at 05:46, Aleksandr Tkachenko 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 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.

I've successfully compiled and run PWscf on an Itanium2 machine using
the Intel compilers version 8.0 and the Intel MKL libraries version 7.0.
All examples seem to run correctly.
Which compiler are you using? Did you use the "configure" script for
configuration? Did it give any warnings? Could you post the "make.sys"
file used for compilation?


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