<div>Dear Michele,</div><div>You use pseudopotentials optimized for PBE but you need pseudopotentials optimized for hybrid functionals. If there are none in the files you provide to CP2K, check out POTENTIAL_UZH in the data directory.</div><div>Best,</div><div>Frederick</div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Michele Loriso schrieb am Mittwoch, 9. Juli 2025 um 14:47:52 UTC+2:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Frederick, many thanks for your quick answer! <br>Following your suggestion, we modified our input file as reported below and obtained a 0.09 eV for the HOMO-LUMO gap. <div>For the sake of completeness, we already obtained an HOMO-LUMO gap of 2.77 eV using a KPBE functional, and we were expecting <br>a value close to 3.4 eV (as reported in this work: <a href="https://www.nature.com/articles/s41524-023-01064-x/tables/2" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://www.nature.com/articles/s41524-023-01064-x/tables/2&source=gmail&ust=1752151948354000&usg=AOvVaw0QaC6XrR_ykJGUjrEAHz16">https://www.nature.com/articles/s41524-023-01064-x/tables/2</a>).</div><div><br>!&END EXT_RESTART<br>&FORCE_EVAL<br> METHOD Quickstep<br>! STRESS_TENSOR ANALYTICAL<br>! &PRINT<br>! &STRESS_TENSOR<br>! &END STRESS_TENSOR<br>! &END PRINT<br> &DFT<br> BASIS_SET_FILE_NAME /g100_work/IscrC_MHP-DEF/BASIS/BASIS_MOLOPT.txt<br> POTENTIAL_FILE_NAME /g100_work/IscrC_MHP-DEF/BASIS/GTH_POTENTIALS.txt<br> BASIS_SET_FILE_NAME /g100_work/IscrC_MHP-DEF/BASIS/BASIS_ADMM_MOLOPT.txt<br> BASIS_SET_FILE_NAME /g100_work/IscrC_MHP-DEF/BASIS/BASIS_ADMM.txt<br> WFN_RESTART_FILE_NAME ./ZnO-KPBE-RESTART.wfn<br>! CHARGE -1<br>! UKS T<br> &MGRID<br> CUTOFF 600<br> REL_CUTOFF 60<br> &END MGRID<br> &QS<br> &END QS<br> &SCF<br> SCF_GUESS RESTART<br> MAX_SCF 50<br> &OT<br> MINIMIZER CG<br> PRECONDITIONER FULL_SINGLE_INVERSE<br> &END<br> &OUTER_SCF<br> MAX_SCF 50<br> &END<br>! &PRINT<br>! &RESTART OFF<br>! &END<br>! &END<br> &END SCF<br> &AUXILIARY_DENSITY_MATRIX_METHOD<br> METHOD BASIS_PROJECTION<br> ADMM_PURIFICATION_METHOD MO_DIAG<br> &END AUXILIARY_DENSITY_MATRIX_METHOD<br> &PRINT<br>! &MO LOW<br>! EIGENVALUES<br>! &EACH<br>! QS_SCF 0<br>! &END EACH<br>! &END MO<br> &MO_CUBES<br> NHOMO 1<br> NLUMO 1<br>! WRITE_CUBE<br>! &EACH<br>! MD 50<br>! &END EACH<br> &END MO_CUBES<br>! &TOT_DENSITY_CUBE<br>! &END<br> &END PRINT<br>&XC<br>&XC_FUNCTIONAL<br> &HYB_GGA_XC_CAM_PBEH</div><div><br> _OMEGA 0.75 ! Range-separation parameter (in Bohr⁻¹)<br></div><div> _ALPHA 1.00 ! Short-range HF exchange</div><div><br> _BETA 0.20 ! Long-range HF exchange<br> &END HYB_GGA_XC_CAM_PBEH<br> &END XC_FUNCTIONAL<br>&HF<br>&SCREENING<br>EPS_SCHWARZ 1.0E-6<br>SCREEN_ON_INITIAL_P FALSE<br>&END SCREENING<br>&INTERACTION_POTENTIAL<br></div><div>POTENTIAL_TYPE MIX_CL_TRUNC<br>OMEGA 0.75<br>CUTOFF_RADIUS 5.5<br>SCALE_COULOMB 1.00<br>SCALE_LONGRANGE -0.80</div><div><br>T_C_G_DATA /g100_work/IscrC_MHP-DEF/t_c_g.dat<br>&END INTERACTION_POTENTIAL<br>&MEMORY<br>MAX_MEMORY 3600<br>EPS_STORAGE_SCALING 0.1<br>&END MEMORY<br></div><div>FRACTION 1.0<br>&END HF<br> &END XC<br> &END DFT<br> &SUBSYS<br> &CELL<br> ABC 12.880 12.880 15.600<br> ALPHA_BETA_GAMMA 90.0 90.0 120.0<br> &END CELL<br> &TOPOLOGY<br> COORD_FILE_NAME ./ZnO-opt.xyz<br> COORD_FILE_FORMAT xyz<br> &END TOPOLOGY<br> &KIND Zn<br> BASIS_SET DZVP-MOLOPT-SR-GTH-q12<br> BASIS_SET AUX_FIT cFIT9<br> POTENTIAL GTH-PBE-q12<br> &END KIND<br> &KIND O<br> BASIS_SET DZVP-MOLOPT-SR-GTH-q6<br> BASIS_SET AUX_FIT cFIT3<br> POTENTIAL GTH-PBE-q6<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br>&MOTION<br>! &MD<br>! STEPS 50000000<br>! TIMESTEP 1.00<br>! TEMPERATURE 300<br>! ENSEMBLE NVT<br>! &THERMOSTAT<br>! REGION MASSIVE<br>! TYPE NOSE<br>! &NOSE<br>! TIMECON 16.68<br>! &END NOSE<br>! &END THERMOSTAT<br>! &BAROSTAT<br>! PRESSURE 0.0<br>! TIMECON 300<br>! &END BAROSTAT<br>! &END MD<br>! &PRINT<br>! &TRAJECTORY<br>! &EACH<br>! MD 1<br>! &END EACH<br>! &END TRAJECTORY<br>! &CELL<br>! &EACH<br>! MD 1<br>! &END EACH<br>! &END CELL<br>! &VELOCITIES OFF<br>! &END VELOCITIES<br>! &FORCES OFF<br>! &END FORCES<br>! &RESTART_HISTORY<br>! &EACH<br>! MD 500<br>! &END EACH<br>! &END RESTART_HISTORY<br>! &RESTART<br>! BACKUP_COPIES 3<br>! &EACH<br>! MD 1<br>! &END EACH<br>! &END RESTART<br>! &END PRINT<br>&GEO_OPT<br> OPTIMIZER BFGS<br> &BFGS<br> TRUST_RADIUS 0.1<br> &END<br>&END GEO_OPT<br>&END MOTION<br>&GLOBAL<br> PROJECT ZnO-DDCAM<br> RUN_TYPE WFN_OPT<br> PRINT_LEVEL LOW<br>&END GLOBAL</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno mercoledì 9 luglio 2025 alle 14:22:06 UTC+2 Frederick Stein ha scritto:<br></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 Michele,</div><div>Because you are interested in a range-separated hybrid functional, you have to setup the HF section accordingly (CP2K does not do that automatically, see <a href="https://www.cp2k.org/_media/events:2019_ghent:admm.pdf" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://www.cp2k.org/_media/events:2019_ghent:admm.pdf&source=gmail&ust=1752151948354000&usg=AOvVaw1lHFzbZk_AbrpL4ibvweFp">https://www.cp2k.org/_media/events:2019_ghent:admm.pdf</a> or <a href="https://github.com/cp2k/cp2k/tree/master/data/xc_section" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://github.com/cp2k/cp2k/tree/master/data/xc_section&source=gmail&ust=1752151948354000&usg=AOvVaw1NpIpdzjl-Yp4YxragLCYx">https://github.com/cp2k/cp2k/tree/master/data/xc_section</a> for more inspiration). Beware that you need to convert the short-range/long-range-split to a Coulomb/long-range split. Your HF section should look as follows</div><div>&HF</div><div>&INTERACTION_POTENTIAL</div><div>POTENTIAL_TYPE MIXED_CL_TRUNC</div><div>OMEGA 0.75</div><div># the same as the amount of HF short-range exchange</div><div>SCALE_COULOMB 1.0</div><div># the same as the amount of long-range MINUS the amount of short-range exchange</div><div>SCALE_LONGRANGE -0.8</div><div># A bit less than half of the distance to the nearest neighbor</div><div>CUTOFF_RADIUS 5.5<br>T_C_G_DATA /g100_work/IscrC_MHP-DEF/t_c_g.dat <br></div><div>&END</div><div><your other options></div><div>&END HF</div><div><br></div><div>HTH,</div><div>Frederick</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Michele Loriso schrieb am Mittwoch, 9. Juli 2025 um 14:04:56 UTC+2:<br></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>our team is currently performing geometry optimizations and single points on several zinc(II) bulks, and using v. 10.0.</div><div>While attempting to run geo_opts and wfn_opts using a DD-CAM functional (reported below the input file), we obtained an absurd value for the HOMO-LUMO gap (ca. 9 eV) of ZnO.</div><div>May I ask you for an advice in assemblying the input file?</div><div>Thanks in advance!</div><div><br></div><div>&XC<br> &XC_FUNCTIONAL<br> &HYB_GGA_XC_CAM_PBEH<br> SCALE 0.0 <br> _OMEGA 0.75 ! Range-separation parameter (in Bohr⁻¹)<br> _ALPHA 1.0 ! Short-range HF exchange<br> _BETA 0.20 ! Long-range HF exchange<br> &END HYB_GGA_XC_CAM_PBEH<br> &END XC_FUNCTIONAL<br>&HF<br>&SCREENING<br>EPS_SCHWARZ 1.0E-6<br>SCREEN_ON_INITIAL_P FALSE<br>&END SCREENING<br>&INTERACTION_POTENTIAL<br>POTENTIAL_TYPE TRUNCATED<br>CUTOFF_RADIUS 5.5<br>T_C_G_DATA /g100_work/IscrC_MHP-DEF/t_c_g.dat<br>&END INTERACTION_POTENTIAL<br>&MEMORY<br>MAX_MEMORY 3600<br>EPS_STORAGE_SCALING 0.1<br>&END MEMORY<br><br>&END HF<br> &END XC<br></div></blockquote></div></blockquote></div></blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> 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>.<br /> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/2029a578-f8f0-4d35-b16f-30eed5bf2a60n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/2029a578-f8f0-4d35-b16f-30eed5bf2a60n%40googlegroups.com</a>.<br />