DFTB Zn

[Ben Levine]

AH, yes, that's exactly what happened.  In fact, I even tried to run
an older job which I knew worked, EXCEPT I changed the starting
geometry from a restart file to an XYZ so that it would be neater for
me to upload.  Thanks!

Ben

On Dec 5, 11:25 am, Juerg Hutter <hut... at pci.uzh.ch> wrote:
> Hi Ben
>
> the problem is that the parser converts the name of the
> atom to uppercase (Zn -> ZN).
>
> OK Teo beat me to this. Thanks.
>
> However, the input worked if you include the coordinates
> in the input file.
> I also guess that this is the real change you did that caused
> the error, not the update of the code.
>
> You guys are much too fast. Already an aswer to the answer...
>
> Juerg
>
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich           E-mail: hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ----------------------------------------------------------
>
> On Fri, 5 Dec 2008, Ben Levine wrote:
>
> > Hi Guys,
> > I recently updated and recompiled my copy of CP2K, and I found a
> > difficulty I previously didn't have.  I've been running some SCC DFTB
> > jobs using the parameters I took from the "tests" subdirectory.  Since
> > my recent update my jobs all fail with the messages:
>
> > ERROR3 in qs_dftb_parameters:qs_dftb_param_init processor
> > condition FAILED at line 198
>
> > I dug around in the code a little and found that this is caused
> > because in one place the element Zinc is stored as "Zn" and in another
> > it is stored as "ZN", and these don't match up.  I tried to change the
> > name in my xyz input file, but this didn't change the problem.  I'll
> > upload a sample job which reproduces this problem in the following
> > files:
>
> > Zn6b.inp
> > Zn6b.xyz
>
> > Thanks for your help!
>
> > Ben