How to use optB88-vdW functional correctly in cp2k?

[Nimali Rathnayake]

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

[hut...@chem.uzh.ch]

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...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

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From: "Nimali Rathnayake"
Sent by: cp...@googlegroups.com
Date: 09/23/2019 06:22AM
Subject: [CP2K:12249] How to use optB88-vdW functional correctly in cp2k?

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[Nimali Rathnayake]

Hi Juerg,

Thank you very much.

Kind regards,

Nimali

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/OF0D4A4239.7969229D-ONC125847E.0028E852-C125847E.0028E854%40lotus.uzh.ch.

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Thank you,

Best Regards,

Nimali