[CP2K-user] [CP2K:12249] How to use optB88-vdW functional correctly in cp2k?

[hut... at 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... 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

  
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