[CP2K:9607] What is the default potential used with TPSS functional?

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

Hi

there are no default pseudopotentials in CP2K. You have to specify
the pseudopotential in the KIND section. The pseudo is then searched
for in the POTENTIAL_FILE_NAME. The default for POTENTIAL_FILE_NAME
is POTENTIAL and the default directory is /cp2k/data.

There are not many TPSS pseudos available. You either have to generate
them yourself or use PBE pseudos (what most people do).

regards

Juerg
--------------------------------------------------------------
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: Ada Sedova 
Sent by: cp... at googlegroups.com
Date: 10/30/2017 05:57PM
Subject: [CP2K:9607] What is the default potential used with TPSS functional?

Hi,
Since there is no entry in the GTH_POTENTIALS file for TPSS, I was wondering what potential is used if that file is given for POTENTIAL_FILE_NAME, and TPSS is used for the functional? The calculations proceed without complaint, yet it is unclear which potential in the file is being used.
Thanks!-AS



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