Dear Diego<div> </div><div>A box of 5.938 5.945 5.938 is very small and not properly representing the bulk system, if only Gamma point is considered. </div><div>Often for transition metal oxides DFT+U turns out to help, probably you can find in the literature whether this is the case of the oxides you are interested in. </div><div> </div><div>Regards</div><div>Marcella </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, July 3, 2023 at 10:15:37 AM UTC+2 Diego López wrote: </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 users, I am currently working with a series of transition metal oxides and CP2K is working fine but when I try to converge a calculation on the mixed valence Cu oxide (Cu3O4) my calculations are not converging. I have read that this oxide is a tricky system for DFT, so I would be really grateful if you could give me some suggestions to solve this problem. I attatch the input file that I am using. I tried to use different mixing, diagonalization and smearing methods with the same problem. &GLOBAL PROJECT Co3O4 RUN_TYPE ENERGY PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH POTENTIAL_FILE_NAME POTENTIAL_UZH UKS MULTIPLICITY 1 &POISSON PERIODIC XYZ &END POISSON &XC &XC_FUNCTIONAL PBE &PBE PARAMETRIZATION PBESOL &END &END XC_FUNCTIONAL &END XC &MGRID NGRIDS 4 CUTOFF 800 REL_CUTOFF 50 &END MGRID &QS METHOD GPW EXTRAPOLATION ASPC EPS_DEFAULT 1E-014 &END QS &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-7 ADDED_MOS 20 MAX_SCF 20 &OUTER_SCF MAX_SCF 300 EPS_SCF 1.0E-7 &END &SMEAR ON METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE [K] 3000 &END SMEAR &DIAGONALIZATION ALGORITHM STANDARD &END DIAGONALIZATION &MIXING METHOD BROYDEN_MIXING ALPHA 0.02 BETA 0.01 &END MIXING &END SCF &END DFT &SUBSYS &CELL ABC 5.938 5.945 5.938 ALPHA_BETA_GAMMA 60 60 60 PERIODIC XYZ &END CELL &TOPOLOGY COORD_FILE_FORMAT xyz COORD_FILE_NAME ./Co3O4-2.xyz &END &KIND O ELEMENT O BASIS_SET DZVP-MOLOPT-PBE-GTH-q6 POTENTIAL GTH-PBE-q6 &BS &ALPHA N 2 L 1 NEL +2 &END ALPHA &BETA N 2 L 1 NEL +2 &END BETA &END BS &END KIND &KIND Co ELEMENT Co BASIS_SET DZVP-MOLOPT-PBE-GTH-q17 POTENTIAL GTH-PBE-q17 &BS &ALPHA N 4 3 L 0 2 NEL -2 -1 &END ALPHA &BETA N 4 3 L 0 2 NEL -2 -1 &END BETA &END BS &DFT_PLUS_U L 2 U_MINUS_J [eV] 2.0 &END DFT_PLUS_U &END KIND &KIND Co1 ELEMENT Co BASIS_SET DZVP-MOLOPT-PBE-GTH-q17 POTENTIAL GTH-PBE-q17 &BS &ALPHA N 4 3 L 0 2 NEL -2 -3 &END ALPHA &BETA N 4 3 L 0 2 NEL -2 +3 &END BETA &END BS &DFT_PLUS_U L 2 U_MINUS_J [eV] 2.0 &END DFT_PLUS_U &END KIND &KIND Co2 ELEMENT Co BASIS_SET DZVP-MOLOPT-PBE-GTH-q17 POTENTIAL GTH-PBE-q17 &BS &BETA N 4 3 L 0 2 NEL -2 -3 &END BETA &ALPHA N 4 3 L 0 2 NEL -2 +3 &END ALPHA &END BS &DFT_PLUS_U L 2 U_MINUS_J [eV] 2.0 &END DFT_PLUS_U &END KIND &END SUBSYS &END FORCE_EVAL Thank you in advanced. Best regards, Diego. </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/930c89ba-4474-42c3-b2c7-997427793ed1n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/930c89ba-4474-42c3-b2c7-997427793ed1n%40googlegroups.com</a>.