[Pw_forum] "charge is wrong" error

[Aihua Zhang]

CPU is opteron 850. Compiler is pgf95 8.0-4 64-bit target on x86-64 Linux
-tp k8-64. Linked with amcl. QE is 4.0.4.
The problem is extremely subtle. It disappears if any one of the following
changes is applied:

nproc is changed (6 or 10 instead of 8)
npool is changed (2 instead of default 1)
kpoint is changed (4x4x1 instead of 6x6x1, or shifted by 1 1 1)
cutfoff is lowered to 30 Ry
one layer of atoms is removed.

and the problem is not influenced by different occupations schemes,
different number of bands (nbnd).
The charge is already incorrect before psymrho. The orbitals are orthogonal
after c_bands.

Aihua


On Fri, Mar 13, 2009 at 4:15 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> Aihua Zhang wrote:
>
> >      from electrons : error #         1
> >      charge is wrong
>
> on which machine (hardware and software) do you get this error?
>
> P.
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
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