Hi Augustin, <div> </div><div>Thank you, I will try with a later version!</div><div> </div><div>Thanks, </div><div> </div><div>Sophie </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, 25 February 2025 at 17:48:42 UTC Augustin Bussy wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Hi Sophie,</div><div> </div><div>ECP gradients were only introduced in CP2K since version 2024.2. You are most likely using v2024.1, you should upgrade to get that feature.</div><div> </div><div>Best,</div><div>Augustin</div> <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, 25 February 2025 at 18:31:16 UTC+1 Sophie Cooper wrote: </div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Cp2k Community, <div> </div><div>I am trying to run a DFT geometry optimisation and subsequently a vibration analysis on a molecular system using Stuttgart groups ECPs and their associated optimised basis sets. After a SCF cycle I get the following error 'ECP Gradients NYI'. I have previously used GTH Potentials and not had this issue. </div><div> </div><div>I am assuming that NYI means 'not yet implemented' in this context? Is there an issue with the ECP input I have used in the input file? I had taken the format from basis set exchange.</div><div> </div><div>Thank you in advance!</div><div> </div><div>Sophie</div><div> </div><div>&GLOBAL PROJECT Test RUN_TYPE GEO_OPT PRINT_LEVEL MEDIUM&END GLOBAL &FORCE_EVAL METHOD Quickstep ! Electronic structure method (DFT,...) &DFT !BASIS_SET_FILE_NAME BASIS_MOLOPT_AcPP1 BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS MULTIPLICITY 5 CHARGE +3 LSD &SCCS T RELATIVE_PERMITTIVITY 81 &END SCCS &RELATIVISTIC METHOD DKH DKH_ORDER 2 &END RELATIVISTIC &POISSON ! Solver requested for non periodic calculations PERIODIC NONE PSOLVER MT ! Type of solver &END POISSON &QS !METHOD GAPW &END QS &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. SCF_GUESS RANDOM EPS_SCF 1.0E-3 MAX_SCF 400 IGNORE_CONVERGENCE_FAILURE TRUE &MIXING METHOD BROYDEN_MIXING ALPHA 0.3 BETA 0.5 NBROYDEN 4 #DEFAULT IS 4 THE MIXING IS ALL FROM AN EXAMPLE INPUT FILE &END MIXING &END SCF &XC ! Parameters needed to compute the electronic exchange potential &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 15 15 15 PERIODIC NONE ! Non periodic calculations. That's why the POISSON section is needed &END CELL &TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules &CENTER_COORDINATES &END COORD_FILE_FORMAT xyz COORD_FILE_NAME ./TEST.xyz &END &KIND Pu ELEMENT Pu &BASIS 311 0 0 3 1 13367.5230000 0.000034 1955.3222000 0.000226 387.2387800 0.0010911 0 0 1 1 115.7611200 1.000001 0 0 3 1 67.5863080 0.055099 39.4881940 -0.268818 23.0278890 0.7824601 0 0 1 1 11.2765540 1.000001 0 0 1 1 3.1057620 1.000001 0 0 1 1 1.6316460 1.000001 0 0 1 1 0.6819060 1.000001 0 0 1 1 0.3052620 1.000001 0 0 1 1 0.0609050 1.000001 0 0 1 1 0.0246800 1.000001 1 1 5 1 2964.6281000 0.000129 <a href="tel:(704)%20390-9300" value="+17043909300" rel="nofollow" target="_blank">704.3909300</a> 0.001073 <a href="tel:(226)%20842-4300" value="+12268424300" rel="nofollow" target="_blank">226.8424300</a> 0.004934 81.9634700 0.014875 25.4817050 0.0296391 1 1 1 1 14.9892380 1.000001 1 1 1 1 8.7634560 1.000001 1 1 1 1 3.6451710 1.00000 1 1 1 1 1 1.8204090 1.000001 1 1 1 1 0.6954460 1.000001 1 1 1 1 0.2972810 1.000001 1 1 1 1 0.1043570 1.000001 1 1 1 1 0.0312250 1.000001 2 2 6 1 <a href="tel:(475)%20622-3800" value="+14756223800" rel="nofollow" target="_blank">475.6223800</a> 0.000097 160.5201000 0.000403 60.9145150 0.003340 19.4372680 0.019265 10.0185970 -0.082576 4.0349700 0.4353171 2 2 1 1 1.9648430 1.000001 2 2 1 1 0.8647010 1.000001 2 2 1 1 0.2755530 1.000001 2 2 1 1 0.0833630 1.000001 3 3 5 1 108.3220800 0.000384 36.6006770 0.003723 14.9386250 0.016442 5.3682640 0.140114 2.6257520 0.3492631 3 3 1 1 1.1974600 1.000001 3 3 1 1 0.4990010 1.000001 3 3 1 1 0.1797190 1.000001 4 4 4 1 108.3220800 0.000124 36.6006770 0.005173 14.9386250 0.034372 5.3682640 0.1691381 4 4 1 1 2.6257520 1.01 4 4 1 1 1.1974600 1.0&END POTENTIAL ECP &POTENTIAL !effective core potentials !Stuttgart_RSC_1997_ECP Pu nelec 60 Pu ul 2 1.000000000 0.000000000 Pu S 2 18.55968916 662.75624198 Pu P 2 9.47351697 179.41528979 Pu D 2 9.03069065 139.70591217 Pu F 2 7.13879779 56.04590914 Pu G 2 14.04399655 -65.12121611 &END &END KIND&KIND F ELEMENT F BASIS_SET DZVP-MOLOPT-GTH-q7 POTENTIAL GTH-PBE-q7 &END KIND &END SUBSYS&END FORCE_EVAL &MOTION&GEO_OPTOPTIMIZER LBFGS TYPE MINIMIZATION &END GEO_OPT&END MOTION !&VIBRATIONAL_ANALYSIS!THERMOCHEMISTRY!TC_TEMPERATURE 298!TC_PRESSURE 1.01325e+005!&END VIBRATIONAL_ANALYSIS</div><div> </div></blockquote></div></blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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