PS: The CUTOFF_RADIUS is only relevant for the truncated Coulomb potential but ignored in your case. The internal cutoff radius r_c of the short-ranged Coulomb potential is chosen such that V(r_c)=EPS_DEFAULT. <div class="gmail_quote"><div dir="auto" class="gmail_attr">Frederick Stein schrieb am Freitag, 3. Mai 2024 um 10:36:59 UTC+2: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Dear Nóra,</div><div>This warning is not of concern in case of HSE06 (and similar functionals). CP2K raises this warning to inform the user of a potential violation of the minimum image convention meaning that the range of the interaction potential is supposed to smaller than half of the distance to the nearest neighbor. Its violation leads to unphysical double-counting of interacting reducing the numerical stability, but may be ignored in case of HSE. It is mostly of concern if you employ a truncated Coulomb potential with a cutoff radius larger than half the distance to the nearest neighbor.</div><div>Considering your input file, I wonder about the tight EPS_DEFAULT and especially EPS_PGF_ORB. Did you check that you actually need these tight thresholds? Unfortunately, some regtests employ these tight values although they are usually not necessary. I have never used EPS_PGF_ORB lower than 1.0E-7. EPS_DEFAULT also determines the range of the short-ranged Coulomb potential. In your case, you will probably not be able to reduce it to prevent the warning. You may get a first guess by testing with PBE.</div><div>Best,</div><div>Frederick </div> <div class="gmail_quote"><div dir="auto" class="gmail_attr">Nóra Kovács schrieb am Freitag, 3. Mai 2024 um 09:17:26 UTC+2: </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, I have been using the cp2k.9.1 version and I want to use for a periodic solid HSE06, but no matter what cutoff parameter I put in the input file it gives the same error: *** WARNING in hfx_types.F:1968 :: Periodic Hartree Fock calculation *** *** requested with use of a truncated or shortrange potential. The cutoff *** *** radius is larger than half the minimal cell dimension. This may lead *** *** to unphysical total energies. Reduce the cutoff radius in order to *** *** avoid possible problems. Can someone tell me if is it a problem with the cp2k version or I have some mistakes in my input file? Thank you for your help! This is my input file: &GLOBAL PROJECT 32_hse06 RUN_TYPE ENERGY PREFERRED_DIAG_LIBRARY SL PRINT_LEVEL medium &END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME BASIS_ADMM BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT LSD POTENTIAL_FILE_NAME GTH_POTENTIALS WFN_RESTART_FILE_NAME pbe_standard-RESTART.wfn SURFACE_DIPOLE_CORRECTION .TRUE. &MGRID CUTOFF 250 &END MGRID &QS METHOD GPW EPS_FILTER_MATRIX 0.0e0 EPS_DEFAULT 1.0E-17 EPS_PGF_ORB 1.0E-30 &END QS &POISSON PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics PSOLVER PERIODIC #The way to solve Poisson equation &END POISSON &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD MO_DIAG !EXCH_CORRECTION_FUNC PBEX &END AUXILIARY_DENSITY_MATRIX_METHOD &SCF SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess MAX_SCF 500 EPS_SCF 5.0E-5 CHOLESKY INVERSE &OT .TRUE. &END OT &END SCF &PRINT &MO_CUBES WRITE_CUBE F NHOMO 1 NLUMO 1 &END MO_CUBES &END PRINT &XC &HF FRACTION 0.25 &INTERACTION_POTENTIAL OMEGA 0.11 POTENTIAL_TYPE SHORTRANGE CUTOFF_RADIUS 7.0 &END INTERACTION_POTENTIAL &MEMORY EPS_STORAGE_SCALING 0.1 MAX_MEMORY 900 &END MEMORY &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &XC_FUNCTIONAL &PBE SCALE_C 1.0 SCALE_X 0.0 &END PBE &XWPBE OMEGA 0.11 SCALE_X -0.25 SCALE_X0 1.0 &END XWPBE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &KIND W POTENTIAL GTH-PBE ! POTENTIAL_TYPE GTH BASIS_SET DZVP-MOLOPT-SR-GTH BASIS_SET AUX_FIT cFIT10 &END KIND &KIND Nb POTENTIAL GTH-PBE ! POTENTIAL_TYPE GTH BASIS_SET DZVP-MOLOPT-SR-GTH BASIS_SET AUX_FIT cFIT10 &END KIND &KIND O BASIS_SET TZV2P-MOLOPT-GTH BASIS_SET AUX_FIT SZV-MOLOPT-GTH POTENTIAL GTH-PBE !POTENTIAL_TYPE GTH &END KIND &KIND Li BASIS_SET GTH-def2-QZVP BASIS_SET AUX_FIT cFIT4 POTENTIAL GTH-PBE &END KIND &CELL A 18.79885064 0.0000000000000000 0.0000000000000000 B 0.0000000000000000 18.79885064 0.0000000000000000 C 0.0000000000000000 0.0000000000000000 42.63355178 PERIODIC XYZ &END CELL &TOPOLOGY COORD_FILE_NAME <a href="http://prst_32.xyz" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=http://prst_32.xyz&source=gmail&ust=1714811821167000&usg=AOvVaw134uY9AzXjV02EsXV9ZuvB">prst_32.xyz</a> COORD_FILE_FORMAT XYZ &END TOPOLOGY &END SUBSYS &END FORCE_EVAL</blockquote></div></blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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