The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

Which paw pseudo are you using ?
Anyway, trying with the LDA paw pseudo I'v stumbled on your bug.
It looks like an arithmetic precision problem
An easy workaround is to edit src/03paw/mkeuler.F90
there, change every occurence of tol10  to tol8 and your calculation will go.

(PS: Any comment from the PAW team ?)

regards

PMA

On 8/31/06, 张�s <zhangting1980323@gmail.com> wrote:
> I've rebuild the compress file with .zip format.
>
> Thanks!
>
>
> 在06-8-31，Anglade Pierre-Matthieu <anglade@gmail.com> 写道：
> > Hi,
> > rar is quite an uncommon format for an archive. Would you mind sending
> > this in some kind of standard format (gz, bz2, Z, zip, 7z)?
> > regards
> > PMA
> >
> > On 8/31/06, 张�s <zhangting1980323@gmail.com> wrote:
> > >
> > >
> > >
> > > Dear ABINIT users:
> > >
> > >       I'm trying the PAW method to calculate a simple single point
> energy
> > > task, but the code got interrupted by a bug:
> > >
> -----------------------------------------------------------------------------------------------------------
> > >  mkeuler: BUG -
> > >   error in rot !
> > >   Action : contact ABINIT group.
> > >
> > >
> > >  Delivered    2 WARNINGs and   1 COMMENTs to log file.
> > >
> > >  leave_new : decision taken to exit ...
> > >
> -----------------------------------------------------------------------------------------------------------
> > >
> > >    What happened? The examples in Tutorials run quite ok by abinis, but
> my
> > > job fails. In the attachment are the input file, the .files file, and
> the
> > > log.Thanks!
> > >
> > >
> >
> >
> > --
> > Pierre-Matthieu Anglade
> >
> >


--
Pierre-Matthieu Anglade