Hi Diego<div><br /></div><div>It is hard to guess what is going on without more information. </div><div>Probably you need to explore more values of the U+J parameters or a different way to initialise the magnetization.</div><div><br /></div><div>Regards</div><div>Marcella<br /><br /></div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, July 3, 2023 at 12:46:13 PM 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;">Hello Marcella,<div><br></div><div>Thank you for your answer. I have tried also with bigger supercells (3x3x3 and 5x5x5) but there is not convergence. Also I tried to use different sets of U - J values (2 eV seems to be wide used in bibliography) but the result is the same. Any further recommendations?</div><div><br></div><div>Regards,</div><div>Diego<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El lunes, 3 de julio de 2023 a las 11:36:33 UTC+2, Marcella Iannuzzi escribió:<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 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></blockquote></div></blockquote></div>
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