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 />
<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/24dd2619-9f28-49a5-b049-74dbb2473959n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/24dd2619-9f28-49a5-b049-74dbb2473959n%40googlegroups.com</a>.<br />