[DFTB-Plus-User] grimme d3 dispersion in a MPI version of dftb+

[daniele selli]

Dear Bálint,

I finally succeed installing the MPI version of DFTB+ 17.1, however I am
experiencing some strange
behaviour of the code.
It worked pretty well for small organic molecules and carbon structures,
however I am now trying a
geometry optimization for an oxide cluster and the SCC is getting crazy.
Furthermore, if I use the same code but in serial everything works fine for
the same oxide cluster.

Have you experienced some similar behaviour before?
Thank you for your help,

Daniele



2018-02-13 10:08 GMT+01:00 Bálint Aradi <aradi at uni-bremen.de>:

> Hi Daniele,
>
> > I will try to use a more recent version of the compiler.
> > Regarding the mpifx and scalapackfx I have downloaded them separately as
> > zip files.
>
> If you download the development version, I'd strongly suggest to use
> 'git clone' as described in the INSTALL.rst file
>
> https://github.com/dftbplus/dftbplus/blob/master/INSTALL.rst
>
> This would automatically downoad the mpifx and scalapackfx libraries and
> put them into the right location. Downloading as zip is discouraged, as
> it does not get the submodules.
>
>   Cheers,
>
>    Bálint
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
>
>
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