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"
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Date: 09/23/2019 06:22AM
Subject: [CP2K:12249] How to use optB88-vdW functional correctly in cp2k?
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