Hi Jeurg,<div>Cool it works. But number of MO is not the same for ECP and GTH. Now for ECP we have:</div><div> Total number of - Atomic kinds: 2 - Atoms: 84 - Shell sets: 336 - Shells: 336 </div><div>Number of Shell cets is not equivalent to number of atoms, while in GTH this is the case. Maybe it is common for ECP. So, it means CP2K Documentation is not complete. Should I give a BUG report?</div><div>Warm wishes, Eugene</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">понедельник, 7 февраля 2022 г. в 21:54:50 UTC+3, jgh: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi check your basis set definition: the p shell says: 2 1 1 6 0 1 # Gauss type functions l=1 set 1 (3p orbital) That would be zero p-orbitals. Probably a typo. It should be 2 1 1 6 1 0 # Gauss type functions l=1 set 1 (3p orbital) Please also note that this is a not very well tested option. I'm not aware of any successful application using ECPs with CP2K. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Institut für Chemie E-mail: <a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a> Universität Zürich Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> From: "Eugene" Sent by: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> Date: 02/07/2022 05:30PM Subject: [CP2K:16557] How to use ECP potential in FORCE_EVAL According to cp2k documentation <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#POTENTIAL" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ru&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html%23POTENTIAL&source=gmail&ust=1644346743394000&usg=AFQjCNGCem4fk1OXRQsKs4kAxqB4dyXdDw">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#POTENTIAL</a> it is possible to set POTENTIAL variable value as ECP, in order to use Effective core potential. I've converted basis set from <a href="http://www.tc.uni-koeln.de/PP/clickpse.en.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ru&q=http://www.tc.uni-koeln.de/PP/clickpse.en.html&source=gmail&ust=1644346743394000&usg=AFQjCNHpKGt7KrgjRGgaOLJN1beHgV2Lfg">http://www.tc.uni-koeln.de/PP/clickpse.en.html</a> according to CP2K documentation. The section KIND in my input file is: &KIND V BASIS_SET STOLL-PBE POTENTIAL ECP &POTENTIAL V nelec 10 V ul 2 1.000000000 0.000000000 V S 2 14.490000000 178.447971000 2 6.524000000 19.831375000 V P 2 14.300000000 109.529763000 2 6.021000000 12.570310000 V D 2 17.480000000 -19.219657000 2 5.709000000 -0.642775000 &END &END KIND The basis set in new file is: V STOLL-PBE 4 2 0 0 7 1 0 # Gauss type functions l=0 set 1 (3s orbital) 12.8432080 0.460448 11.3757530 -0.495309 5.4069740 -0.350821 1.4659270 0.654979 0.5980800 0.582548 0.0887900 0.017081 0.0353180 -0.007455 2 0 0 7 1 0 # Gauss type functions l=0 set 2 (4s orbital) 12.8432080 0.126932 11.3757530 -0.139770 5.4069740 -0.089862 1.4659270 0.204669 0.5980800 0.321169 0.0887900 -0.657043 0.0353180 -0.474893 2 1 1 6 0 1 # Gauss type functions l=1 set 1 (3p orbital) 31.8898680 0.004658 8.2371780 -0.119249 4.3283730 0.125195 1.5405260 0.620704 0.5280810 0.416780 0.0899620 0.014015 2 2 2 5 1 # Gauss type functions l=2 set 1 (3d orbital) 22.6804330 0.031628 6.8613120 0.153807 2.2754450 0.378661 0.7319220 0.507276 0.2007460 0.275921 CP2K starts normally but exit with error message: CPASSERT failed qs_mo_types.F:295 By checking source code I have error here: CPASSERT(nmo >= nomo) Could someone kindly give a working example for force calculations with ECP potential. Many thx in advance, Eugene -- 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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/a65b2506-cc62-475b-8514-3ad646aea6a3n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ru&q=https://groups.google.com/d/msgid/cp2k/a65b2506-cc62-475b-8514-3ad646aea6a3n%2540googlegroups.com&source=gmail&ust=1644346743394000&usg=AFQjCNFPc_B9gbGdxaS3ymaIeDnSQQiXaw">https://groups.google.com/d/msgid/cp2k/a65b2506-cc62-475b-8514-3ad646aea6a3n%40googlegroups.com</a>. </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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