[CP2K:1612] DFTB Zn

[Teodoro Laino]

Hi Ben,

thanks for reporting this bug. It's fixed now in the CVS.
The reason is that internally elements internally are stored uppercase 
and when reading parameters with DFTB
there was no uppercase conversion for the element read from the DFTB 
parameter file.
I'm just a bit suspicious whether this input may have never run with 
CP2K. The uppercase call was
missing since the very beginning and no change has been done in the last 
2-3 years on the convention to store
internally element as uppercase.

Anyway.. now your input is working.
Thanks for reporting.
Ciao,
Teo

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
> >
>