DFTB Zn

Ben Levine ben.l... at gmail.com
Fri Dec 5 16:58:48 CET 2008


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


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