<div dir="ltr"><div>Dear all,</div><div><br></div><div>I have run some tests on this topic and would just like to share my experience.</div><div><br></div><div>I ran the pseudo-dojo 0.4 PBE Si pseudo potential combined with the the molopt GTH DZ basis set.</div><div><br></div><div>It took me some time and reading the source code to find out how but eventually cp2k ran. I now use<br></div><div><br></div><div> POTENTIAL_FILE_NAME PD04-UPF-POTENTIALS (in the &DFT section) <br></div><div><br></div><div>and</div><div><br></div><div> &KIND Si<br> POTENTIAL UPF PD04-UPF-POTENTIALS<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> &END KIND<br></div><div><br></div><div></div><div>Comparing calculations with the same cutoff and relcutoff, only the psp is different, I observe the following<br></div><div><br></div><div>1) I needed to turn of non linear core corrections to prevent cp2k to segfaut in the conversion step</div><div><br></div><div>2) It seems the gausian fit results in many more gausians than the typical GTH pseudo's<br></div><div> - This however does not seem to deteriorate performace: calculate_rho_elec and integrate_v_rspace take more or less the same time per iteration for both psp's <br></div><div><br></div><div>3) I observe a somewhat improved convergence with cutoff and rel_cutoff, comparable to what I am used to when using this pseudo in abinit</div><div><br></div><div>4) The electronic convergence systematically takes more steps.</div><div> - I assume this is caused by the use of basisfunctions not optimized for this pseudo (can someone confirm?)<br></div><div><br></div><div>5) in the case of the UPF pseudo I see an additional read_qs_kind in the timing report, I assume this is the part where the upf is read and fitted. I assume it should be possible to do this fit once and safe the GTH format.<br></div><div><br></div><div>Any comment is welcome.<br></div><div><br></div><div>Please let me know if someone thinks I'm polluting this channel ;-)</div><div><br></div><div>thanks for reading,</div><div>Michiel<br></div><div><br></div>Op dinsdag 18 december 2018 09:29:20 UTC+1 schreef jgh:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi <br> <br>there is minimal support for general normconserving pseudopotentials from UPF <br>in CP2K. The potentials are internally fit to a Gaussian form, similar <br>to the GTH pseudos. The accuracy of the fit has not been thoroughly <br>tested. It should work for most variants (semi-local, non-local) forms, <br>but again only minimal testing has been done. <br>There are plans to implement a direct integration of the UPF pp <br>sometime next year. <br>Another problem will be the available basis sets. You will need <br>to generate also those, or rely on the PBE-GTH optimized basis sets. <br> <br>best regards <br> <br>Juerg <br>------------------------------<wbr>------------------------------<wbr>-- <br>Juerg Hutter Phone : ++41 44 635 4491 <br>Institut für Chemie C FAX : ++41 44 635 6838 <br>Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="kKqVvoUACQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> <br>Winterthurerstrasse 190 <br>CH-8057 Zürich, Switzerland <br>------------------------------<wbr>------------------------------<wbr>--- <br> <br>-----"'Michiel van Setten' via cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="kKqVvoUACQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> wrote: ----- <br>To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="kKqVvoUACQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> <br>From: "'Michiel van Setten' via cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="kKqVvoUACQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> <br>Date: 12/17/2018 11:40AM <br>Subject: [CP2K:11053] general normconserving UPF in CP2K <br> <br>Dear community, <br> <br>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. <br> <br>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. <br> <br>If any one has some experience, it would be very welcome, reasons why this would be a bad idea would be equally welcome ;-) <br> <br>many thanks, <br>Michiel van Setten <br> <br> <br> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group. <br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="kKqVvoUACQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>. <br> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="kKqVvoUACQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. <br> 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/<wbr>group/cp2k</a>. <br> 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/<wbr>optout</a>. <br> <br></blockquote></div>