[CP2K-user] [CP2K:19051] Re: Convergence problem transition metal oxide
Diego López
diegolopal at gmail.com
Mon Jul 3 13:54:39 UTC 2023
Hi Marcella,
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?
Regards,
Diego
El lunes, 3 de julio de 2023 a las 12:55:27 UTC+2, Marcella Iannuzzi
escribió:
> 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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