[CP2K-user] [CP2K:17004] How to use XTB methods

[Anna Hehn]

Dear Hamid,

I am sorry that there is not yet a tutorial on how to use GFN1-xTB in CP2K.

The standard input to run a GFN1-xTB calculation is to choose as method
"XTB" in the &QS section (differing from the DFTB input):

  &QS

   METHOD XTB

   &XTB

    CHECK_ATOMIC_CHARGES F

    COULOMB_INTERACTION  T

    DO_EWALD  T

    HYDROGEN_STO_NG  4

    STO_NG  6

    TB3_INTERACTION T

    USE_HALOGEN_CORRECTION T

    DO_NONBONDED F

   &END XTB

  &END QS


You can also find test inputs in the regtests directory of CP2K. CP2K 7.1
or newer should be fine. Does this help for a start?

Please feel free to get back to me with further questions!


Best wishes,


Anna



Am Fr., 20. Mai 2022 um 04:30 Uhr schrieb Hamid Z <languagehamid at gmail.com>:

> Dear all,
> I'm searching for a tutorial/exercise/example on the use of CP2K with the
> XTB methods.
> I'm not able to find it on the website.
>
> in   RUN_TYPE MD and in PARAM_FILE_NAME,  "xTB_parameters"  with which
> file_extension, should be placed in the directory folder?
> and Cp2k version 7.1, is enough to implement XTB methods or an update is
> necessary.
>
> Any suggestion?
>
> Thanks a lot in advance and best regards,
> Hamid Zabihi Heshajin.
>
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