[CP2K-user] [CP2K:11608] Re: general normconserving UPF in CP2K

[hut... at chem.uzh.ch]

Hi

I already located some bugs (e.g. non-local part was not used
in semi-local UPF case).
Unfortunately, there are more problems that have appeared.

regards

Juerg
--------------------------------------------------------------
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: 04/25/2019 01:11PM
Subject: Re: [CP2K:11608] Re: general normconserving UPF in CP2K

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.

Best,
Michiel

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 
-------------------------------------------------------------- 
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 
Winterthurerstrasse 190 
CH-8057 Zürich, Switzerland 
--------------------------------------------------------------- 
 
-----"'Michiel van Setten' via cp2k" <c... at googlegroups.com> wrote: ----- 
To: "cp2k" <c... at googlegroups.com> 
From: "'Michiel van Setten' via cp2k" <c... at googlegroups.com> 
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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