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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Sep 23 07:26:49 UTC 2019


this should be it. You might want to set additional keywords to
optimize performance.


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
        &END LIBXC
        &END PW92
           TYPE DRSLL
           KERNEL_FILE_NAME vdW_kernel_table.dat
         &END NON_LOCAL
    &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,


 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.

More information about the CP2K-user mailing list