<div dir="ltr"><div><div><div>Good morning, </div>ok, I'm going to check the examples. Thanks for the useful information! </div>Best regards, </div>Lorenzo Lagasco</div> <div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">Il giorno mar 19 mag 2026 alle ore 16:57 Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> ha scritto: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi if you are really trying to do a HSE06 calculation, you need to change your &XC section. Have a look at some examples in the regtest directories tests/QS/regtest-hybrid-2/3/4 for examples of correctly defined functionals. regards JH ________________________________________ From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Lorenzo Lagasco <<a href="mailto:lagascolorenzo@gmail.com" target="_blank">lagascolorenzo@gmail.com</a>> Sent: Tuesday, May 19, 2026 11:48 AM To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> Subject: [CP2K:22238] Poor performance of hybrid functional calculation Good morning everyone, I'm launching a HSEO6 calculation on a 395 atom large system for computing PDOS and inter-eletronic coupling using Kondov diabatization scheme and Im trying to increase the velocity calculation. The convergence criteria are not particularly strict for scf convergence (as you can check from the input here copied). &GLOBAL PROJECT CuAlO2-HSE06 RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD QS &DFT WFN_RESTART_FILE_NAME /auto/tms7/llagasco/DELAFOSSITI-proj/INTERFACE/DOS-interface-HSE06/1.PBE/CuAlO2-PBE-RESTART.wfn LSD MULTIPLICITY 2 BASIS_SET_FILE_NAME ./BASIS_MOLOPT BASIS_SET_FILE_NAME ./BASIS_ADMM BASIS_SET_FILE_NAME ./BASIS_ADMM_MOLOPT POTENTIAL_FILE_NAME ./POTENTIAL &MGRID NGRIDS 5 CUTOFF 500 REL_CUTOFF 50 &END MGRID &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE &END &QS EPS_DEFAULT 1.0E-10 EPS_PGF_ORB 1.0E-6 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 #&DDAPC_RESTRAINT # STRENGTH 1.0 # TARGET -1.0 # ATOMS 43 # TYPE_OF_DENSITY SPIN # FUNCTIONAL_FORM RESTRAINT #&END &END QS &SCF EPS_SCF 1.0E-6 #SCF_GUESS ATOMIC SCF_GUESS RESTART MAX_SCF 50 &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 50 &END &OT ON MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE ENERGY_GAP 0.25 LINESEARCH 2PNT &END OT &END SCF &XC &XC_FUNCTIONAL &PBE SCALE_X 0.88 SCALE_C 1.0 &END PBE &PBE_HOLE_T_C_LR SCALE_X 0.12 ! + 25% of truncated PBE0 functional - that includes exact hfx CUTOFF_RADIUS 4.0 ! that has interaction truncated at 4.0 A from the atomic core &END &END XC_FUNCTIONAL &HF &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P TRUE &END &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 4.0 T_C_G_DATA /soft_rocky8/prod/cp2k/12may_2025/gnu14.2.0-openmpi4.1.6/cp2k/data/t_c_g.dat &END &MEMORY MAX_MEMORY 2000 EPS_STORAGE_SCALING 0.1 &END &END FRACTION 0.12 &END &END XC &DENSITY_FITTING &END &PRINT &PDOS NLUMO 100 COMPONENTS .TRUE. &END PDOS &END PRINT &END DFT &SUBSYS &CELL A 1.7166299819900004E+01 0.0000000000000000E+00 0.0000000000000000E+00 B 0.0000000000000000E+00 1.7678800582899999E+01 0.0000000000000000E+00 C 0.0000000000000000E+00 0.0000000000000000E+00 3.3554000854500003E+01 PERIODIC XYZ MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY COORD_FILE_NAME <a href="http://final-geom-opt.xyz" rel="noreferrer" target="_blank">final-geom-opt.xyz</a><<a href="http://final-geom-opt.xyz" rel="noreferrer" target="_blank">http://final-geom-opt.xyz</a>> COORD_FILE_FORMAT XYZ &END TOPOLOGY &KIND Cu ELEMENT Cu BASIS_SET DZVP-MOLOPT-SR-GTH BASIS_SET AUX_FIT cFIT10 POTENTIAL GTH-PBE-q11 &BS T &ALPHA NEL 2 2 L 2 0 N 3 4 &END ALPHA &BETA NEL -2 -2 L 2 0 N 3 4 &END BETA &END BS &END KIND &KIND Al ELEMENT Al BASIS_SET DZVP-MOLOPT-SR-GTH BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PBE-q3 &END KIND &KIND O_D ELEMENT O BASIS_SET DZVP-MOLOPT-SR-GTH BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PBE-q6 &END KIND &KIND O_COOH ELEMENT O BASIS_SET DZVP-MOLOPT-SR-GTH BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PBE-q6 &END KIND &KIND H ELEMENT H BASIS_SET DZVP-MOLOPT-SR-GTH BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PBE-q1 &END KIND &KIND H_COOH ELEMENT H BASIS_SET DZVP-MOLOPT-SR-GTH BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PBE-q1 &END KIND &KIND O ELEMENT O BASIS_SET DZVP-MOLOPT-SR-GTH BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PBE-q6 &END KIND &KIND N ELEMENT N BASIS_SET DZVP-MOLOPT-SR-GTH BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PBE-q5 &END KIND &KIND C ELEMENT C BASIS_SET DZVP-MOLOPT-SR-GTH BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PBE-q4 &END KIND &KIND C_COOH ELEMENT C BASIS_SET DZVP-MOLOPT-SR-GTH BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PBE-q4 &END KIND &END SUBSYS Moreover, I am running the calculation on 4 nodes with 52 processors each. The most surprising thing is that increasing the number of OMP threads beyond 1 actually makes the calculation slower. It is already quite slow — a single SCF step takes about 11 minutes.This is my SLUM submission script: #!/bin/bash #SBATCH --job-name=HSE06 #SBATCH --nodes=4 #SBATCH --ntasks-per-node=52 #SBATCH --partition=taras2-6230r module purge module load cp2k/may2025-gnu14.2.0-openmpi4.1.6-psm211.2.230 # OpenMP settings export OMP_NUM_THREADS=1 # Run mpirun cp2k.popt -i SLAB+DYE.inp -o SLAB+DYE.out I was wondering if it is possible to increase the calculation speed. I hope this email is clear ~ -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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