<div dir="ltr"><div>great, thanks a lot. We will test.</div><div>I found the place where the grid based transformation is taking place. I may pla around with. </div><div>Would it be an Idea to make the 12 (number of gaussians) accessible via the inputfile?</div><div> </div><div>thanks again.</div><div>Michiel </div><div> </div> Op vrijdag 3 mei 2019 09:37:16 UTC+2 schreef jgh:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">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: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="DHwcJv7PAAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----"'Michiel van Setten' via cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="DHwcJv7PAAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="DHwcJv7PAAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> From: "'Michiel van Setten' via cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="DHwcJv7PAAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> 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 -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="DHwcJv7PAAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="DHwcJv7PAAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. [attachment "upf_examples_cp2k.tgz" removed by Jürg Hutter/at/UZH] </blockquote></div>