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: https://www.nature.com/articles/s41524-023-01064-x/tables/2).</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<br /> _OMEGA 0.75 ! Range-separation parameter (in Bohr⁻¹)<br /> _ALPHA 1.00 ! 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 MIX_CL_TRUNC<br />OMEGA 0.75<br />CUTOFF_RADIUS 5.5<br />SCALE_COULOMB 1.00<br />SCALE_LONGRANGE -0.80<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 />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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://www.cp2k.org/_media/events:2019_ghent:admm.pdf&source=gmail&ust=1752151274942000&usg=AOvVaw2dU5JypEAJpkvyMLC_2rLV">https://www.cp2k.org/_media/events:2019_ghent:admm.pdf</a> or <a href="https://github.com/cp2k/cp2k/tree/master/data/xc_section" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://github.com/cp2k/cp2k/tree/master/data/xc_section&source=gmail&ust=1752151274942000&usg=AOvVaw16YJjuiYvgfMSZpO2KOB9P">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>
<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/3692e994-9538-4056-bc88-bf97b64d3421n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/3692e994-9538-4056-bc88-bf97b64d3421n%40googlegroups.com</a>.<br />