[CPMD-list] error g-vec ordering

[Christian Tuma]

Hi Thierry,

I'm using CPMD 3.7, the latest version so far. The problem occurred 
when I used more than one processor. In the meantime I observed some
more things: The same input runs fine on other platforms, so the
problem might be CRAY-specific. Changing the cutoff doesn't seem
to have an effect, but, changing the box dimensions slightly as
suggested by Nikos Doltsinis turned out to be a workaround.

Fortunately the system under study is an isolated molecular system,
that means it is not a problem to change the box dimensions. 

cheers,
Christian.


On Tue, Feb 11, 2003 at 03:37:45PM +0100, Thierry Deutsch wrote:
> Hi Christian,
> 
> 	What is the number of CPMD version and the number of processors?
> I have tried to reproduce without success in a parallel machine.
> 
> Thierry Deutsch
> 

-- 
Christian Tuma             Humboldt-Universitaet Berlin
ct at chemie.hu-berlin.de     Arbeitsgruppe Quantenchemie (Prof. Sauer)
phone: +49-30-20937140     Brook-Taylor-Str. 2, 12489 Berlin, GERMANY
fax:   +49-30-20937136     http://www.chemie.hu-berlin.de/ag_sauer