[CP2K-user] [CP2K:21112] Re: Electronic Convergence Issue in Geometry Optimization of Molecule Adsorption

Rishikanta Mayengbam rishikantamayengbam at gmail.com
Thu Feb 6 07:28:05 UTC 2025
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Dear Prof. Marcella,

Thank you for your suggestion! I tried applying smearing to the occupation
numbers and reducing the alpha parameter in the density mixing, and it
worked wonderfully. The convergence has improved significantly, and the
calculations are now much more stable.
The OT method resulted in a weird optimized structure.



On Sat, Feb 1, 2025 at 2:41 PM Rishikanta Mayengbam <
rishikantamayengbam at gmail.com> wrote:

> Thanks for the response.
>
> It was not able to converge even within 4000 steps. So, I tried many
> things, loosening the convergence criteria, changing cut-off and relative
> cut offs, etc. I haven't tried with the smearing, but have tried reducing
> the mixing alpha parameter.
> Finally, I used CG Minimiser as follows and it's converging. Is this
> approach correct?
>
> &GLOBAL
>    PRINT_LEVEL  MEDIUM
>    PROJECT_NAME CsPb_Br3_TmPyPB_OPT
>    RUN_TYPE  GEO_OPT
>    EXTENDED_FFT_LENGTHS T
> &END GLOBAL
>
> &FORCE_EVAL
>   METHOD  QS
>   &DFT
>     UKS .FALSE.
>     BASIS_SET_FILE_NAME BASIS_MOLOPT
>     POTENTIAL_FILE_NAME POTENTIAL
>     &MGRID
>       NGRIDS 4
>       CUTOFF 500
>       REL_CUTOFF 50
>     &END MGRID
>     &QS
>       METHOD GPW
>       EPS_DEFAULT 1.000E-12
>     &END QS
>     &POISSON
>       PERIODIC XZ
>       PSOLVER MT
>     &END POISSON
>     &SCF
>       EPS_SCF 1.0E-6
>       SCF_GUESS RESTART
>       MAX_SCF 5000
>         &OT
>         MINIMIZER CG
>         PRECONDITIONER FULL_SINGLE_INVERSE
>         &END OT
>       &OUTER_SCF
>         MAX_SCF 500
>         EPS_SCF 1.0E-5
>       &END OUTER_SCF
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL
>          &PBE
>          &END PBE
>       &END XC_FUNCTIONAL
>       &VDW_POTENTIAL
>          POTENTIAL_TYPE PAIR_POTENTIAL
>          &PAIR_POTENTIAL
>             PARAMETER_FILE_NAME dftd3.dat
>             TYPE DFTD3
>             REFERENCE_FUNCTIONAL PBE
>             R_CUTOFF [angstrom] 16
>          &END
>       &END VDW_POTENTIAL
>     &END XC
>     &PRINT
>       &MULLIKEN OFF
>       &END
>       &HIRSHFELD OFF
>       &END
>     &END PRINT
>   &END DFT
>   &SUBSYS
>     &CELL
>       A   24.8975601196000014    0.0000000000000000    0.0000000000000000
>       B   0.0000000000000000    55.6124382018999981    0.0000000000000000
>       C   0.0000000000000000     0.0000000000000000   24.9615383147999985
>       PERIODIC  XZ
>     &END CELL
>     &TOPOLOGY
>       COORD_FILE_NAME CsBr-TmPyPB.xyz
>       COORD_FILE_FORMAT XYZ
>     &END
>     &KIND  Cs
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q9
>     &END KIND
>     &KIND Pb
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE-q4
>     &END KIND
>     &KIND Br
>       BASIS_SET  DZVP-MOLOPT-SR-GTH
>       POTENTIAL  GTH-PBE-q7
>     &END KIND
>     &KIND C
>       BASIS_SET DZVP-MOLOPT-GTH
>       POTENTIAL GTH-PBE-q4
>     &END KIND
>     &KIND N
>      BASIS_SET DZVP-MOLOPT-GTH
>      POTENTIAL GTH-PBE-q5
>     &END KIND
>     &KIND H
>      BASIS_SET DZVP-MOLOPT-GTH
>      POTENTIAL GTH-PBE-q1
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
>
> &MOTION
>  &GEO_OPT
>    OPTIMIZER LBFGS
>    MAX_ITER 1000
>    MAX_DR [bohr] 0.002
>    MAX_FORCE [hartree*bohr^-1] 3.000E-4
>    RMS_DR [bohr] 0.002
>    RMS_FORCE [hartree*bohr^-1] 3.000E-4
>  &END GEO_OPT
>
>  &CONSTRAINT
>    &FIXED_ATOMS
>      LIST 1 2 3 4 5 6 ...........
>    &END FIXED_ATOMS
>  &END CONSTRAINT
>
>  &PRINT
>    &TRAJECTORY
>      &EACH
>        GEO_OPT 5
>      &END EACH
>      FORMAT XYZ
>    &END TRAJECTORY
>    &VELOCITIES OFF
>    &END VELOCITIES
>    &FORCES ON
>    &END FORCES
>    &RESTART
>      BACKUP_COPIES 1
>      &EACH
>        GEO_OPT 10
>      &END EACH
>    &END RESTART
>  &END PRINT
> &END MOTION
>
> On Friday, January 31, 2025 at 8:31:44 PM UTC+8 Marcella Iannuzzi wrote:
>
>> Hi ...
>>
>> How bad is the convergence? You might need smearing of the occupation
>> number and a smaller alpha parameter in the density mixing.
>> Regards
>> marcella
>>
>> On Thursday, January 30, 2025 at 5:24:09 PM UTC+1 rishikant... at gmail.com
>> wrote:
>>
>>> *Dear CP2K Users,*
>>>
>>> I am running a *geometry optimization for a molecule adsorption system
>>> with vacuum along the y-axis*, but I am struggling to achieve *electronic
>>> SCF convergence even after 1000 iterations*. I would appreciate any
>>> suggestions on improving the convergence.
>>>
>>> Below is my input script:
>>> &GLOBAL
>>>    PRINT_LEVEL  MEDIUM
>>>    PROJECT_NAME mol_absorp_OPT
>>>    RUN_TYPE  GEO_OPT
>>>    EXTENDED_FFT_LENGTHS T
>>> &END GLOBAL
>>>
>>> &FORCE_EVAL
>>>   METHOD  QS
>>>   &DFT
>>>     UKS .FALSE.
>>>     BASIS_SET_FILE_NAME BASIS_MOLOPT
>>>     POTENTIAL_FILE_NAME POTENTIAL
>>>     &MGRID
>>>       NGRIDS 4
>>>       CUTOFF 600
>>>       REL_CUTOFF 60
>>>     &END MGRID
>>>     &QS
>>>       METHOD GPW
>>>       EPS_DEFAULT 1.000E-12
>>>     &END QS
>>>     &POISSON
>>>       PERIODIC XZ
>>>       PSOLVER MT
>>>     &END POISSON
>>>     &SCF
>>>       &DIAGONALIZATION ON
>>>       &END DIAGONALIZATION
>>>       &MIXING
>>>         ALPHA 0.5
>>>         METHOD PULAY_MIXING
>>>         NBROYDEN 8
>>>       &END MIXING
>>>       EPS_SCF 1.0E-5
>>>       SCF_GUESS ATOMIC
>>>       MAX_SCF  5000
>>>       ADDED_MOS 100
>>>     &END SCF
>>>     &XC
>>>       &XC_FUNCTIONAL
>>>          &PBE
>>>          &END PBE
>>>       &END XC_FUNCTIONAL
>>>       &VDW_POTENTIAL
>>>          POTENTIAL_TYPE PAIR_POTENTIAL
>>>          &PAIR_POTENTIAL
>>>             PARAMETER_FILE_NAME dftd3.dat
>>>             TYPE DFTD3
>>>             REFERENCE_FUNCTIONAL PBE
>>>             R_CUTOFF [angstrom] 16
>>>          &END
>>>       &END VDW_POTENTIAL
>>>     &END XC
>>>     &PRINT
>>>       &MULLIKEN OFF
>>>       &END
>>>       &HIRSHFELD OFF
>>>       &END
>>>     &END PRINT
>>>   &END DFT
>>>   &SUBSYS
>>>     &CELL
>>>       A   24.8975601196000014    0.0000000000000000    0.0000000000000000
>>>       B   0.0000000000000000    55.6124382018999981    0.0000000000000000
>>>       C   0.0000000000000000     0.0000000000000000   24.9615383147999985
>>>       PERIODIC  XZ
>>>     &END CELL
>>>     &TOPOLOGY
>>>       COORD_FILE_NAME ABC.xyz
>>>       COORD_FILE_FORMAT XYZ
>>>     &END
>>>     &KIND  Cs
>>>       BASIS_SET DZVP-MOLOPT-SR-GTH
>>>       POTENTIAL GTH-PBE-q9
>>>     &END KIND
>>>     &KIND Pb
>>>       BASIS_SET DZVP-MOLOPT-SR-GTH
>>>       POTENTIAL GTH-PBE-q4
>>>     &END KIND
>>>     &KIND Br
>>>       BASIS_SET  DZVP-MOLOPT-SR-GTH
>>>       POTENTIAL  GTH-PBE-q7
>>>     &END KIND
>>>     &KIND C
>>>       BASIS_SET DZVP-MOLOPT-GTH
>>>       POTENTIAL GTH-PBE-q4
>>>     &END KIND
>>>     &KIND N
>>>      BASIS_SET DZVP-MOLOPT-GTH
>>>      POTENTIAL GTH-PBE-q5
>>>     &END KIND
>>>     &KIND H
>>>      BASIS_SET DZVP-MOLOPT-GTH
>>>      POTENTIAL GTH-PBE-q1
>>>     &END KIND
>>>   &END SUBSYS
>>> &END FORCE_EVAL
>>>
>>> &MOTION
>>>  &GEO_OPT
>>>    OPTIMIZER BFGS
>>>    MAX_ITER 500
>>>    MAX_DR [bohr] 0.01
>>>    MAX_FORCE [hartree*bohr^-1] 0.01
>>>    RMS_DR [bohr] 0.01
>>>    RMS_FORCE [hartree*bohr^-1] 0.01
>>>  &END GEO_OPT
>>>
>>>  &CONSTRAINT
>>>    &FIXED_ATOMS
>>>      LIST 1 2 3 4 5 6 10 11 12 13 14 15 .........................
>>>    &END FIXED_ATOMS
>>>  &END CONSTRAINT
>>>
>>>  &PRINT
>>>    &TRAJECTORY
>>>      &EACH
>>>        GEO_OPT 5
>>>      &END EACH
>>>      FORMAT XYZ
>>>    &END TRAJECTORY
>>>    &VELOCITIES OFF
>>>    &END VELOCITIES
>>>    &FORCES ON
>>>    &END FORCES
>>>    &RESTART
>>>      BACKUP_COPIES 1
>>>      &EACH
>>>        GEO_OPT 10
>>>      &END EACH
>>>    &END RESTART
>>>  &END PRINT
>>> &END MOTION
>>
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