Hi Marcella,<div><br /></div><div>Thanks for your answer. I think you are right because non spin-polarized calculations are converging but the spin-polarized does not, so I assume there is a problem with magnetization. I am using &BS section to describe the valence electrons of Co. Do you think I should move to MAGNETIZATION keyword?</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 12:55:27 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;">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></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 on the web visit <a href="https://groups.google.com/d/msgid/cp2k/b5290a11-81b8-4681-a822-6fef8d7882fen%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/b5290a11-81b8-4681-a822-6fef8d7882fen%40googlegroups.com</a>.<br />