[CP2K-user] [CP2K:19048] Re: Convergence problem transition metal oxide

[Marcella Iannuzzi]

Dear Diego

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. 
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. 

Regards
Marcella

On Monday, July 3, 2023 at 10:15:37 AM UTC+2 Diego López wrote:

> 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.
>

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