[CP2K-user] [CP2K:11580] Re: general normconserving UPF in CP2K

Michiel van Setten mjvan... at googlemail.com
Thu Apr 25 11:11:00 UTC 2019

thanks for replying, I'll be looking at it as well I'll keep you updated If 
I find something. 

For now at least I'm sure that the set of coefficients and exponents for 
the local part do not reproduce the local part I know I should get.
But there seems to be a transformation there that I don't understand yet.


Op woensdag 24 april 2019 09:18:18 UTC+2 schreef jgh:
> Hi 
> yes, this is a bug. I will have a look as soon as time permits. 
> best regards 
> Juerg Hutter 
> -------------------------------------------------------------- 
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> -----"'Michiel van Setten' via cp2k" <c... at googlegroups.com <javascript:>> 
> wrote: ----- 
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> From: "'Michiel van Setten' via cp2k" <c... at googlegroups.com 
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> Date: 04/18/2019 11:50AM 
> Subject: [CP2K:11580] Re: general normconserving UPF in CP2K 
> Dear colleges, 
> I have been continuing on this project last weeks performing various 
> tests. At present I have the feeling something is going wrong when using 
> upf pseudopotentials in CP2K. 
> I have attached a small example on carbon that illustrates the problem. 
> Both the upf from the regression tests and the upf from the pseudo dojo 
> result in ridiculously large stresses, the GTH is correct, all for a 
> geometry that should be the PBE groundstate geometry. 
> Both upfs are UPF v2.0.1. 
> The confusing point is that CP2K runs perfectly fine in all cases. The 
> electronic structure converges rapidly an no weirdly deviating energies 
> appear. 
> note 1, When I run similar comparisons using CBS basis sets the results 
> are similar, to me this indicates that the problem may not be causes by the 
> none optimizes basis set. 
> note 2,  we are currently on version 5.1, I started compiling 6.1. Are 
> there any relevant changes in the upf reading part between these versions? 
> note 3, When we were using atomic runtype with basis optimization, in an 
> attempt to generate a fitting basis, cp2k tries to fit exponents to none 
> existing angular momentum numbers reporting two X exponents past f: 
>  error l value too high aobasis/ai_overlap.f 2104. 
> maybe this is a related problem 
> note 4 when the PD potential has none-linear core corrections, i.e. the 
> tag core correction is T cp2k segfaults. 
> I hope someone may understand what is causing this behaviors. 
> Many thanks, 
> Michiel van Setten 
> 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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> [attachment "upf_examples_cp2k.tgz" removed by Jürg Hutter/at/UZH] 
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