[CP2K-user] [CP2K:19886] DFTB calculation in cp2k.

[Jürg Hutter]

Hi

you need to specify the parameter files. See examples in
.../cp2k/tests/DFTB/scc

The data files can be found in cp2k/data/DFTB.
These are a collection of rather old parameters. You can find newer data sets online, but
you need to take care that those files are compatible with the specific DFTB method
implemented in CP2K.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of bijaya pathak <bijayapathak85 at gmail.com>
Sent: Wednesday, February 7, 2024 11:28 AM
To: cp2k
Subject: [CP2K:19885] DFTB calculation in cp2k.

Dear all,
I am trying to run DFTB calculations in cp2k. I am getting the following error :
Failure in assigning KINDS <H> and <H> to a DFTB interaction pair .qs_dftb_parameters.F:208
Can anyone please help me with the issue.
DFTB is defined as follows in my input file.

&QS
      METHOD DFTB
        &DFTB

        SELF_CONSISTENT T

        DO_EWALD        T

        DISPERSION      T
        &END DFTB
        EPS_DEFAULT 1.0E-14

    &END

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