[CP2K:9609] What is the default potential used with TPSS functional?

[Ada Sedova]

Thank you, yes I used PBE in the input file, and was wondering if the
program really accepted this input. I don't see anything in the output
acknowledging this use.

I saw in a recent paper by Head-Gordon et al that showed this was OK for
water. However we are getting poor results with TPSS for molecular crystals
compared to experiment, while PBE does much better. The question is if this
is the problem of the functional or the use of that potential.


On Oct 31, 2017 07:36, <hut... at chem.uzh.ch> wrote:

> 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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