[CP2K-user] [CP2K:11053] general normconserving UPF in CP2K

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Dec 18 08:29:13 UTC 2018


there is minimal support for general normconserving pseudopotentials from UPF
in CP2K. The potentials are internally fit to a Gaussian form, similar
to the GTH pseudos. The accuracy of the fit has not been thoroughly
tested. It should work for most variants (semi-local, non-local) forms,
but again only minimal testing has been done.
There are plans to implement a direct integration of the UPF pp 
sometime next year. 
Another problem will be the available basis sets. You will need
to generate also those, or rely on the PBE-GTH optimized basis sets.

best regards

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

-----"'Michiel van Setten' via cp2k" <cp... at googlegroups.com> wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "'Michiel van Setten' via cp2k" <cp... at googlegroups.com>
Date: 12/17/2018 11:40AM
Subject: [CP2K:11053] general normconserving UPF in CP2K

Dear community,

I have seen some keywords concerning the use of UPF pseudo potentials in CP2K, I however did not manage to figure out if this means cp2k can use general normconserving UPF pseudopotentials. 

I would like to make some pseudopotentials with different amounts of valence electrons for some elements. Since I have some experience in generating ONVPSP pseudo potentials, for me the easiest would generate ONCVPSP's and use them in CP2K, either in upf format or, as a second option, via a conversion into HGH format. 

If any one has some experience, it would be very welcome, reasons why this would be a bad idea would be equally welcome ;-)

many thanks,
Michiel van Setten

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