[CP2K-user] [CP2K:19049] Re: Convergence problem transition metal oxide

[Diego López]

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.
>>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/334bcce3-16ab-45e1-b2e0-48cc77f56338n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230703/c8f4e121/attachment-0001.htm>