[CP2K-user] general normconserving UPF in CP2K

Michiel van Setten mjvan... at googlemail.com
Fri Apr 19 09:04:23 UTC 2019

update: I reran with 6.1. The results are idential.

Just as additional info: the PD pseudo has been tested rigorously it should 
not have these large stresses

Op maandag 17 december 2018 11:40:06 UTC+1 schreef Michiel van Setten:
> 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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