[CP2K-user] [CP2K:12250] How to use optB88-vdW functional correctly in cp2k?

[Nimali Rathnayake]

Hi Juerg,

Thank you very much.

Kind regards,

Nimali

On Mon, Sep 23, 2019 at 5:26 PM <hut... at chem.uzh.ch> wrote:

> Hi
>
> this should be it. You might want to set additional keywords to
> optimize performance.
>
> regards
>
> Juerg Hutter
>
> # vdW-DF-B88:
> # J Klimes, DR Bowler, A Michaelides,
> # Chemical accuracy for the van der Waals density functional,
> # Journal of Physics: Condensed Matter 22, 022201 (2010).
> #
> # CUTOFF should be optimised for accuracy and efficiency
> #
>     &XC
>       &XC_FUNCTIONAL
>         &LIBXC
>           FUNCTIONAL XC_GGA_X_OPTB88_VDW
>         &END LIBXC
>         &PW92
>         &END PW92
>       &END XC_FUNCTIONAL
>       &vdW_POTENTIAL
>          DISPERSION_FUNCTIONAL NON_LOCAL
>          &NON_LOCAL
>            TYPE DRSLL
>            VERBOSE_OUTPUT
>            KERNEL_FILE_NAME vdW_kernel_table.dat
>          &END NON_LOCAL
>       &END vdW_POTENTIAL
>     &END XC
>
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: "Nimali Rathnayake"
> Sent by: cp... at googlegroups.com
> Date: 09/23/2019 06:22AM
> Subject: [CP2K:12249] How to use optB88-vdW functional correctly in cp2k?
>
> Dear CP2k users,
>
> I am trying to use the optB88-vdW function in cp2k for my calculations.
>
> Can anyone teach me how to put this function under XC subsection?
>
> Thank you.
>
> Kind regards,
>
> Nimali
>
>
>   --
>  You received this message because you are subscribed to the Google Groups
> "cp2k" group.
>  To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
>  To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/CANmcfQ8GbjigveVcL2cunkcy%2B2GZUQ%2BBwXF6troqh-tiiwt52A%40mail.gmail.com
> .
>
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/OF0D4A4239.7969229D-ONC125847E.0028E852-C125847E.0028E854%40lotus.uzh.ch
> .
>


-- 
Thank you,

Best Regards,

Nimali
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190923/8f919d22/attachment.htm>