<div>Dear Jürg,</div><div>Thank you for the input file for the pseudopotential optimization and for the explanation. I'll try this approach and test the new potential on smaller gold clusters and keep you updated.</div><div> </div><div>Best wishes,</div><div>Vladislav </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Dne čtvrtek 15. srpna 2024 v 13:28:38 UTC+2 uživatel Jürg Hutter napsal: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi I have attached an input file for the PP optimization that uses the UZH protocol. The parameters are almost converged (I run a couple of rounds, starting from the PBE0 values). I usually restart the optimization and change the parameters STEP_SIZE 0.002 MAX_INIT 5 MAX_FUN 100 STEP_SIZE_SCALING 0.95 until convergence is reached. Starting with large values for STEP_SIZE and small values for MAX_FUN (many restarts within one run). For the basis sets, you have many options and it really depends on what you want to do. There is also no single solution, it's a matter of taste. In CP2K you can either use the atom code or the full molecular optimizer. Atomic optimization is fast (first optimize the exponents, then generate the contraction). MOLOPT basis sets (molecular optimization) takes longer and needs more complex inputs. Example for both schemes can be found in my github repository. 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 Vladislav Sláma <<a href data-email-masked rel="nofollow">sla...@gmail.com</a>> Sent: Wednesday, August 14, 2024 2:37 PM To: cp2k Subject: [CP2K:20567] Au pseudopotential and basis set refinement for range separated functional Hello, I would like to use wB97XD functional (or some other range-separated one) with Au atoms for which I would like to fit pseudopotential and DZVP basis set. With pseudopotential I tried to follow what I have found in the test folder and started from the PBE pseudopotential parameters. 1) I would like to ask you if the input for the pseudopotential parameters fitting with wB97XD is reasonable, because I’ve never done such calculations? 2) What would be the correct strategy to get the DZVP basis set for the Au atoms with fitted pseudopotential? The only calculation I managed to run successfully (not sure if it is correct) was to fit the GAUSSIAN basis set. However, for the CONTRACTED_GTO calculation always failed, sometimes without specifying the error. Could you please suggest me how to do this calculation? I’ve never needed to fit my own basis and pseudopotential so any suggestion or advice is greatly appreciated. I’m including the input and output files in the attachment and below also the input for the GAUSSIAN basis set generation. Best wishes and thank you for your help, Vladislav Input I used for GAUSSIAN basis set fitting: &GLOBAL PROGRAM_NAME ATOM &END GLOBAL &ATOM ELEMENT Au RUN_TYPE BASIS_OPTIMIZATION ELECTRON_CONFIGURATION CORE 5d10 6s1 CORE [Xe] 4f14 MAX_ANGULAR_MOMENTUM 3 COULOMB_INTEGRALS ANALYTIC EXCHANGE_INTEGRALS NUMERIC &METHOD METHOD_TYPE KOHN-SHAM RELATIVISTIC DKH(3) &XC &XC_FUNCTIONAL &HYB_GGA_XC_WB97X_D &END HYB_GGA_XC_WB97X_D &END XC_FUNCTIONAL &HF FRACTION 1.000 &SCREENING EPS_SCHWARZ 1.0E-14 SCREEN_ON_INITIAL_P TRUE &END &INTERACTION_POTENTIAL POTENTIAL_TYPE MIX_CL SCALE_COULOMB 0.22036 SCALE_LONGRANGE 0.77964 OMEGA 0.20 &END &MEMORY MAX_MEMORY 4000 EPS_STORAGE_SCALING 0.1 &END &END &END XC &END METHOD &OPTIMIZATION MAX_ITER 500 EPS_SCF 1.e-08 &END &PP_BASIS NUM_GTO 6 6 6 S_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 P_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 D_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 EPS_EIGENVALUE 1.E-14 &END PP_BASIS &POTENTIAL PSEUDO_TYPE GTH &GTH_POTENTIAL 1 0 10 0 0.59017106458211 1 11.68962795194189 3 0.52046766556862 2 2.20132630023183 -1.04609353504732 2.87007982647554 0.63876105996853 2 0.42941169563709 -0.86977143557004 2.07606707053651 0.44087154543382 2 -4.71769832312536 0.72776406084227 -1.72921082494821 &END &END POTENTIAL &POWELL ACCURACY 1.e-8 STEP_SIZE 0.3 &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/779505a6-1e5d-4ee5-ac01-d3b2ae0afbfdn%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=cs&q=https://groups.google.com/d/msgid/cp2k/779505a6-1e5d-4ee5-ac01-d3b2ae0afbfdn%2540googlegroups.com&source=gmail&ust=1723813647620000&usg=AOvVaw3IQhSLryNgBN5eh-WnhKE9">https://groups.google.com/d/msgid/cp2k/779505a6-1e5d-4ee5-ac01-d3b2ae0afbfdn%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/779505a6-1e5d-4ee5-ac01-d3b2ae0afbfdn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=cs&q=https://groups.google.com/d/msgid/cp2k/779505a6-1e5d-4ee5-ac01-d3b2ae0afbfdn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1723813647620000&usg=AOvVaw2dORXhJbUsf6f95cVx74bu">https://groups.google.com/d/msgid/cp2k/779505a6-1e5d-4ee5-ac01-d3b2ae0afbfdn%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/8ca54103-3640-4272-ad46-8143bd948b24n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/8ca54103-3640-4272-ad46-8143bd948b24n%40googlegroups.com</a>.