Dear Juerg, Please suggest solutions to make B3LYP converge in a smaller number of steps/iteration (~15 for BLYP relative to >40 for B3LYP) and with CPU time/step/iteration comparable to BLYP (4.5s/step/iteration for BLYP relative to 5400s/step/iteration for B3LYP). B3LYP calculations start converging only when EPS_PGF_ORB is reduced to 1.0E-32 (as previously suggested in a CP2K thread). Below you will find the input for a B3LYP calculation that differs from a BLYP one only in the exchange-correlation functional and EPS_PGF_ORB. Minimal sample output is also provided for both BLYP and B3LYP. Input: @SET CURR_I 07 @SET REPLICA 001 @SET SEED 2000 &GLOBAL PROGRAM_NAME CP2K PROJECT_NAME xxx_${REPLICA}_${CURR_I} RUN_TYPE MD SEED ${SEED} PREFERRED_FFT_LIBRARY FFTW PRINT_LEVEL LOW SAVE_MEM &END GLOBAL &FORCE_EVAL METHOD QMMM &DFT BASIS_SET_FILE_NAME ./BASIS_MOLOPT POTENTIAL_FILE_NAME ./POTENTIAL CHARGE 0 MULTIPLICITY 1 &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 50 &OUTER_SCF MAX_SCF 10 &END OUTER_SCF &OT # My scheme PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 7 &END OT &PRINT &RESTART &EACH MD 20 &END EACH &END RESTART &RESTART_HISTORY OFF &END RESTART_HISTORY &END PRINT &END SCF &QS METHOD GAPW # My scheme EPS_DEFAULT 1.0E-12 EPS_PGF_ORB 1.0E-32 EPS_FILTER_MATRIX 0.0E+0 &END QS &MGRID COMMENSURATE CUTOFF 300 &END MGRID &POISSON POISSON_SOLVER MULTIPOLE PERIODIC NONE &MULTIPOLE RCUT 40 &END MULTIPOLE &END POISSON &XC #&XC_FUNCTIONAL BLYP #&END XC_FUNCTIONAL &XC_FUNCTIONAL &LYP SCALE_C 0.81 &END &BECKE88 SCALE_X 0.72 &END &VWN FUNCTIONAL_TYPE VWN3 SCALE_C 0.19 &END &XALPHA SCALE_X 0.08 &END &END XC_FUNCTIONAL &HF &SCREENING EPS_SCHWARZ 1.0E-10 &END &MEMORY MAX_MEMORY 512 EPS_STORAGE_SCALING 1.0E-1 &END FRACTION 0.20 &END &XC_GRID XC_SMOOTH_RHO NN10 XC_DERIV SPLINE2_SMOOTH &END XC_GRID &END XC &PRINT &E_DENSITY_CUBE &EACH MD 20 &END EACH &END E_DENSITY_CUBE &END PRINT &END DFT &MM &FORCEFIELD PARMTYPE CHM PARM_FILE_NAME ./par_all27_prot_na_heme.prm &SPLINE RCUT_NB 12.0 &END SPLINE &END FORCEFIELD &POISSON &EWALD EWALD_TYPE SPME ALPHA 0.35 GMAX 80 80 80 &END EWALD &END POISSON &END MM &QMMM USE_GEEP_LIB 7 E_COUPL GAUSS @INCLUDE run_${REPLICA}_cp2k.inp @INCLUDE mm_kinds &WALLS TYPE REFLECTIVE WALL_SKIN 1.5 1.5 1.5 &END WALLS &PRINT &PROGRAM_RUN_INFO SILENT &END PROGRAM_RUN_INFO &PERIODIC_INFO SILENT &END PERIODIC_INFO &QMMM_LINK_INFO SILENT &END QMMM_LINK_INFO &END PRINT &END QMMM &SUBSYS &CELL ABC 70.125 50.266 58.796 PERIODIC XYZ &END CELL &TOPOLOGY CONNECTIVITY UPSF CONN_FILE_NAME ./xxx.xplor_psf COORDINATE PDB COORD_FILE_NAME ./run_${REPLICA}_cp2k.pdb PARA_RES T &END TOPOLOGY ######################################## Basis sets and pseudopotentials &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH-q1 POTENTIAL GTH-BLYP-q1 &END KIND &KIND C BASIS_SET DZVP-MOLOPT-SR-GTH-q4 POTENTIAL GTH-BLYP-q4 &END KIND &KIND N BASIS_SET DZVP-MOLOPT-SR-GTH-q5 POTENTIAL GTH-BLYP-q5 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH-q6 POTENTIAL GTH-BLYP-q6 &END KIND &KIND Fe BASIS_SET DZVP-MOLOPT-SR-GTH-q16 POTENTIAL GTH-BLYP-q16 &END KIND &END SUBSYS &END FORCE_EVAL &MOTION &MD ENSEMBLE LANGEVIN STEPS 100 TIMESTEP 0.50 TEMPERATURE 298.15 &LANGEVIN GAMMA 0.004 &END &PRINT &ENERGY &EACH MD 20 &END EACH &END ENERGY &END PRINT &END MD &PRINT &RESTART &EACH MD 20 &END EACH &END RESTART &RESTART_HISTORY OFF &END RESTART_HISTORY &TRAJECTORY SILENT FORMAT DCD &EACH MD 20 &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES &FORCES OFF &END FORCES &END PRINT &END MOTION ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ BLYP output: Decoupling Energy: 0.0120504335 Adding QM/MM electrostatic potential to the Kohn-Sham potential. 10 OT DIIS 0.15E+00 4.4 0.00000092 -512.9974428666 -1.08E-07 *** SCF run converged in 10 steps *** ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ B3LYP output: Decoupling Energy: 0.0112659720 Adding QM/MM electrostatic potential to the Kohn-Sham potential. 41 OT DIIS 0.15E+00 5396.1 0.00039599 -514.1666899734 -1.87E-02 Sincerely, Lavinia On Tuesday, August 28, 2012 3:31:11 AM UTC-4, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi there is currently no Fe B3LYP pseudopotential. Most people would use the corresponding BLYP PP in such a case (and also for all other elements in the calculation). The best choice for a basis set is the MOLOPT series. You can find them in BASIS_MOLOPT in tests/QS. Finally, you could generate your own (B3LYP) pseudos and basis sets using the atomic code that is part of CP2K. Some examples can be found in tests/ATOM. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Physical Chemistry Institute FAX : ++41 44 635 6838 University of Zurich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="tN-Kb1xGiScJ">hut...@pci.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zurich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="tN-Kb1xGiScJ">cp...@googlegroups.com</a> wrote: ----- To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="tN-Kb1xGiScJ">cp...@googlegroups.com</a> From: Lavinia Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="tN-Kb1xGiScJ">cp...@googlegroups.com</a> Date: 08/28/2012 05:18AM Subject: [CP2K:3995] GTH BLYP and B3LYP basis sets and pseudopotentials for Fe Dear GTH, I am preparing QM(DFT)/MM calculations for a chemical reaction catalyzed by an iron enzyme. I am interested in running the simulations both at BLYP and hybrid B3LYP level. While there is a Fe GTH optimized pseudopotential generated and available for the BLYP calculations in the CP2K database, there is no Fe basis set in the GTH_BASIS_SETS. Could you provide one? Can it be generated with the new ATOM BASIS_OPTIMIZATION codebase? Would you please address the same issue for B3LYP (BASIS/PSEUDOPOTENTIAL_OPTIMIZATION availability and accuracy)? Thank you, LC -- You received this message because you are subscribed to the Google Groups "cp2k" group. To view this discussion on the web visit <a href="https://groups.google.com/d/msg/cp2k/-/uXrQisPvBLEJ" target="_blank">https://groups.google.com/d/msg/cp2k/-/uXrQisPvBLEJ</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="tN-Kb1xGiScJ">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="tN-Kb1xGiScJ">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </blockquote>