[CP2K-user] [CP2K:19050] Re: Convergence problem transition metal oxide

[Marcella Iannuzzi]

Hi Diego

It is hard to guess what is going on without more information. 
Probably you need to explore more values of the U+J parameters or a 
different way to initialise the magnetization.

Regards
Marcella


On Monday, July 3, 2023 at 12:46:13 PM UTC+2 Diego López wrote:

> Hello Marcella,
>
> 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?
>
> Regards,
> Diego
>
> El lunes, 3 de julio de 2023 a las 11:36:33 UTC+2, Marcella Iannuzzi 
> escribió:
>
>> 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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