[CP2K-user] [CP2K:11054] delta factor / norm with cp2k

[Tiziano Müller]

Dear Michiel

On 17.12.18 11:45, 'Michiel van Setten' via cp2k wrote:
> Does anyone know of an attempt to run the delta test, aka delta factor 
> https://molmod.ugent.be/deltacodesdft , with CP2K with the 'standard' 
> set of pseudopotentials and basis sets?

Yes, I already did the deltatest with the GTH potentials and the MOLOPT 
basis sets (including the ones from UCL). If you want I can send you my 
poster and the raw data, it will also be published on materialscloud.org 
at some point.

A second set of tests with all-electron calculations and the POB 
(http://dx.doi.org/10.1002/jcc.23153) basis sets is still in progress.

Best regards,
Tiziano

-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch