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

[Michiel van Setten]

great, thanks a lot. We will test.
I found the place where the grid based transformation is taking place. I 
may pla around with. 
Would it be an Idea to make the 12 (number of gaussians) accessible via the 
inputfile?

thanks again.
Michiel


Op vrijdag 3 mei 2019 09:37:16 UTC+2 schreef jgh:
>
> Hi 
>
> I have updated the Trunk version. There are some bug fixes 
> for UPF pseudopotentials. Energy, forces and stress tensor 
> are now consistent for norm-conserving potentials from UPF files. 
>
> Remaining problems will be due to the conversion from the 
> numeric grid-based forms into analytic Gaussian expansions. 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: h... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----"'Michiel van Setten' via cp2k" <c... at googlegroups.com <javascript:>> 
> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "'Michiel van Setten' via cp2k" <c... at googlegroups.com 
> <javascript:>> 
> 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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