[CP2K-user] [CP2K:21100] Re: Electronic Convergence Issue in Geometry Optimization of Molecule Adsorption

[Marcella Iannuzzi]

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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