Thanks professor, I see the mistake now. I'll retry with POTENTIAL_UZH and see if it gives improvements. I was doing some benchmarking and found Tl compounds had very poor property predictions, maybe q21 will resolve that. <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, October 26, 2022 at 4:26:29 AM UTC-7 jgh wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi your input for the PP optimization misses the 4f electrons ELECTRON_CONFIGURATION [Xe] 4f14 6s2 5d10 6p1 CORE [Xe] 4f14 I don't think the optimization will change the PP parameters significantly. In POTENTIAL_UZH and BASIS_MOLOPT_UZH you can find alternative PP and Basis sets. You could for example try q21. regards JH ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Nicholas Winner <<a href data-email-masked rel="nofollow">nwi...@berkeley.edu</a>> Sent: Wednesday, October 26, 2022 5:07 AM To: cp2k Subject: [CP2K:17935] Possibly incorrect GTH-PBE pseudopotential for Tl I was optimizing Tl lattice parameter, and found a large discrepancy with published PBE results. On a hunch, I decided to re-optimize the pseudopotential, and based on what I tried, it seems the GTH pseudopotential for Tl that ships with CP2K is not correct. The published potential is: ``` Tl GTH-PBE-q13 GTH-PBE 2 1 10 0.55000000 1 12.29058515 3 0.51280306 2 7.19017017 -2.86301073 3.69613096 0.57711505 2 4.76094580 -3.67332496 4.34633671 0.39323001 2 -11.01268700 6.42159202 -7.28140093 ``` But, if you run pseudopotential optimization, then you get the following. Note only 1 number changes: `0.39323001 -> 0.32379979 ` ``` Tl GTH-PBE-q13 2 1 10 0 0.55000000 1 12.29058515 3 0.51280306 2 7.19017017 -2.86301073 3.69613096 0.57711505 2 4.76094580 -3.67332496 4.34633671 0.32379979 2 -11.01268700 6.42159202 -7.28140093 ``` The input file I used to generate this is is listed at the end of this message. Can the devs, especially Prof. Hutter, comment on whether this is a real issue? If it is, then I hope it can be updated in the repo. &GLOBAL PROGRAM_NAME ATOM &END GLOBAL &ATOM ELEMENT Tl RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION ELECTRON_CONFIGURATION [Xe] 6s2 5d10 6p1 CORE [Xe] ! MAX_ANGULAR_MOMENTUM 2 COULOMB_INTEGRALS ANALYTIC EXCHANGE_INTEGRALS ANALYTIC &METHOD METHOD_TYPE KOHN-SHAM RELATIVISTIC DKH(3) &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END METHOD &OPTIMIZATION EPS_SCF 5e-9 max_iter 1000 damping .2 n_diis 15 &END OPTIMIZATION &PRINT &BASIS_SET &END &END &AE_BASIS BASIS_TYPE GEOMETRICAL_GTO &END AE_BASIS &PP_BASIS BASIS_TYPE GEOMETRICAL_GTO &END PP_BASIS &POTENTIAL PSEUDO_TYPE GTH POTENTIAL_FILE_NAME POTENTIAL POTENTIAL_NAME GTH-PBE-q13 &END POTENTIAL &POWELL ACCURACY 1.e-10 STEP_SIZE 0.5 WEIGHT_PSIR0 0.1 &END POWELL &END ATOM -- 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><mailto:<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/ca5634d0-1e75-41b6-8821-77b4b0ba76e5n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/ca5634d0-1e75-41b6-8821-77b4b0ba76e5n%2540googlegroups.com&source=gmail&ust=1666912346021000&usg=AOvVaw3-ipAsuqfcDBYxKh7MhJ9I">https://groups.google.com/d/msgid/cp2k/ca5634d0-1e75-41b6-8821-77b4b0ba76e5n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/ca5634d0-1e75-41b6-8821-77b4b0ba76e5n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/ca5634d0-1e75-41b6-8821-77b4b0ba76e5n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1666912346021000&usg=AOvVaw0OLg6YDE218bQcrOBoNs9h">https://groups.google.com/d/msgid/cp2k/ca5634d0-1e75-41b6-8821-77b4b0ba76e5n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. </blockquote></div> -- 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="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/fd1ee1ad-4768-4839-922f-37f0c2a33749n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/fd1ee1ad-4768-4839-922f-37f0c2a33749n%40googlegroups.com</a>.