Dear Diego<div><br /></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><br /></div><div>Regards</div><div>Marcella<br /><br /></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:<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 users,<br><br>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.<br><br>&GLOBAL<br>  PROJECT Co3O4<br>  RUN_TYPE ENERGY<br>  PRINT_LEVEL MEDIUM<br>&END GLOBAL<br><br>&FORCE_EVAL<br>  METHOD Quickstep<br>  &DFT<br>    BASIS_SET_FILE_NAME  BASIS_MOLOPT_UZH<br>    POTENTIAL_FILE_NAME  POTENTIAL_UZH<br>    UKS<br>    MULTIPLICITY 1<br>    &POISSON<br>      PERIODIC XYZ<br>    &END POISSON<br>    &XC<br>      &XC_FUNCTIONAL PBE<br>       &PBE<br>        PARAMETRIZATION PBESOL<br>       &END<br>      &END XC_FUNCTIONAL<br>    &END XC<br>    &MGRID<br>      NGRIDS 4<br>      CUTOFF 800<br>      REL_CUTOFF 50<br>    &END MGRID<br>    &QS<br>      METHOD GPW<br>      EXTRAPOLATION ASPC<br>      EPS_DEFAULT 1E-014<br>    &END QS<br>    &SCF<br>      SCF_GUESS ATOMIC<br>      EPS_SCF 1.0E-7<br>      ADDED_MOS 20<br>      MAX_SCF 20<br>      &OUTER_SCF<br>       MAX_SCF 300<br>       EPS_SCF 1.0E-7<br>      &END<br>      &SMEAR ON<br>        METHOD FERMI_DIRAC<br>        ELECTRONIC_TEMPERATURE [K] 3000<br>      &END SMEAR<br>      &DIAGONALIZATION<br>        ALGORITHM STANDARD<br>      &END DIAGONALIZATION<br>      &MIXING<br>        METHOD BROYDEN_MIXING<br>        ALPHA 0.02<br>        BETA 0.01<br>      &END MIXING<br>     &END SCF<br>  &END DFT<br>  &SUBSYS<br>    &CELL<br>      ABC 5.938 5.945 5.938<br>      ALPHA_BETA_GAMMA 60 60 60<br>      PERIODIC XYZ<br>    &END CELL<br>    &TOPOLOGY<br>      COORD_FILE_FORMAT xyz<br>      COORD_FILE_NAME  ./Co3O4-2.xyz<br>    &END<br>    &KIND O<br>      ELEMENT O<br>      BASIS_SET DZVP-MOLOPT-PBE-GTH-q6<br>      POTENTIAL GTH-PBE-q6<br>      &BS<br>      &ALPHA<br>      N     2<br>      L     1<br>      NEL  +2<br>      &END ALPHA<br>      &BETA<br>      N     2<br>      L     1<br>      NEL  +2<br>     &END BETA<br>     &END BS<br>    &END KIND<br>    &KIND Co<br>      ELEMENT Co<br>      BASIS_SET DZVP-MOLOPT-PBE-GTH-q17<br>      POTENTIAL GTH-PBE-q17<br>     &BS<br>      &ALPHA<br>       N    4  3<br>       L    0  2<br>       NEL -2 -1<br>      &END ALPHA<br>      &BETA<br>       N    4  3<br>       L    0  2<br>       NEL -2 -1<br>      &END BETA<br>      &END BS<br>      &DFT_PLUS_U<br>       L 2<br>       U_MINUS_J [eV] 2.0<br>     &END DFT_PLUS_U<br>    &END KIND<br>    &KIND Co1<br>      ELEMENT Co<br>      BASIS_SET DZVP-MOLOPT-PBE-GTH-q17<br>      POTENTIAL GTH-PBE-q17<br>     &BS<br>      &ALPHA<br>       N    4  3<br>       L    0  2<br>       NEL -2 -3<br>      &END ALPHA<br>      &BETA<br>       N    4  3<br>       L    0  2<br>       NEL -2 +3<br>      &END BETA<br>      &END BS<br>      &DFT_PLUS_U<br>       L 2<br>       U_MINUS_J [eV] 2.0<br>     &END DFT_PLUS_U<br>    &END KIND<br>    &KIND Co2<br>      ELEMENT Co<br>      BASIS_SET DZVP-MOLOPT-PBE-GTH-q17<br>      POTENTIAL GTH-PBE-q17<br>     &BS<br>      &BETA<br>       N    4  3<br>       L    0  2<br>       NEL -2 -3<br>      &END BETA<br>      &ALPHA<br>       N    4  3<br>       L    0  2<br>       NEL -2 +3<br>      &END ALPHA<br>      &END BS<br>      &DFT_PLUS_U<br>       L 2<br>       U_MINUS_J [eV] 2.0<br>     &END DFT_PLUS_U<br>    &END KIND<br>  &END SUBSYS<br>&END FORCE_EVAL<br><br>Thank you in advanced.<br>Best regards,<br>Diego.<br></blockquote></div>

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