[CP2K-user] [CP2K:14195] Using BEEF-vdW functionals

[hut... at chem.uzh.ch]

Hi

you can often find reference input files (that might have to be adapted
for better convergence and accuracy) in the tests directories.

For the BEEF functional 
tests/QS/regtest-dft-vdw-corr-3/argon-beef.inp

    &XC
      &XC_FUNCTIONAL  BEEFVDW
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
        &NON_LOCAL
            TYPE LMKLL
            KERNEL_FILE_NAME vdW_kernel_table.dat
        &END NON_LOCAL
      &END VDW_POTENTIAL
    &END XC

regards

Juerg Hutter
--------------------------------------------------------------
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: "cp2k" <cp... at googlegroups.com>
From: "Story Temen" 
Sent by: cp... at googlegroups.com
Date: 11/10/2020 09:36PM
Subject: [CP2K:14195] Using BEEF-vdW functionals


Hi all,
I'm trying to set up a simple energy calculation using BEEF-vdW functionals. I have found input settings in the CP2K manual to use, specifically `&XC_FUNCTIONAL BEEFVDW`, but it is my understanding that I would also have to select BEEF-vdW potentials from the potential file and include it under `&KIND POTENTIAL`. I can't find BEEF-vdW potentials to use. Any guidance would be appreciated.
Thanks,
Story
  
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