[CP2K-user] [CP2K:21370] Geometry optimization and SCF calculation using implicit solvent model

[Arup Sarkar]

Hello CP2K community,

I am trying to optimize the geometry of a perovskite containing roughly 400
atoms
using the implicit solvent model in CP2K. I found there are two
implicit solvent models available in CPK: SCRF (self-consistent reaction
field) and the SCCS (continuum solvation model).

For the SCRF, I am not able to run the calculations due to some CPASSERT
failed error (see attached screenshot), which might be due to some input
problem which I have no clue about. Could anyone help me solve this problem?
Here is the GEO_OPT input for SCRF.

&GLOBAL
  PROJECT      test
  PRINT_LEVEL  MEDIUM
  RUN_TYPE     GEO_OPT
  FLUSH_SHOULD_FLUSH  T
&END GLOBAL
&MOTION
   &GEO_OPT
    TYPE MINIMIZATION
    MAX_DR    1.0E-03
    MAX_FORCE 1.0E-04
    RMS_DR    1.0E-03
    RMS_FORCE 1.0E-04
    MAX_ITER 1000
    OPTIMIZER  BFGS
  &END GEO_OPT
&END MOTION

&FORCE_EVAL
   METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME   path-to-basis/BASIS_MOLOPT
    POTENTIAL_FILE_NAME   path-to-potential/GTH_POTENTIALS
    CHARGE  0
    MULTIPLICITY 1
    &MGRID
      NGRIDS 4
      CUTOFF 350
      REL_CUTOFF 40
    &END MGRID
    &QS
    METHOD GPW
    EXTRAPOLATION_ORDER 3
    EPS_DEFAULT 1.0E-12
    &END QS

  &SCRF
    EPS_OUT 37.5
    LMAX  3
      &SPHERE
       RADIUS 10
      &END SPHERE
    &END SCRF

    &SCF
      SCF_GUESS    RESTART
      EPS_SCF      1.0E-6
      MAX_SCF      50
      &OUTER_SCF
        EPS_SCF                    1.0E-6
        MAX_SCF                    100
      &END OUTER_SCF
      &OT ON
        PRECONDITIONER             FULL_SINGLE_INVERSE
        MINIMIZER                  CG
        N_HISTORY_VEC               7
      &END OT
       &PRINT
        &RESTART
         LOG_PRINT_KEY             T
        &END RESTART
      &END PRINT
    &END SCF

      &XC
      &XC_GRID
       XC_SMOOTH_RHO              NN10
       XC_DERIV                   NN10_SMOOTH
      &END XC_GRID
      &XC_FUNCTIONAL              PBE
      &END XC_FUNCTIONAL
       &VDW_POTENTIAL
         POTENTIAL_TYPE  PAIR_POTENTIAL
         &PAIR_POTENTIAL
           TYPE  DFTD3
            REFERENCE_FUNCTIONAL PBE
            PARAMETER_FILE_NAME ./dftd3.dat
         &END PAIR_POTENTIAL
       &END VDW_POTENTIAL
    &END XC
  &END DFT
  &SUBSYS
    &TOPOLOGY
     COORD_FILE_NAME test.xyz
     COORD_FILE_FORMAT  XYZ
     &CENTER_COORDINATES     T
     &END CENTER_COORDINATES
    &END TOPOLOGY
    &PRINT
    &END PRINT
    &CELL
      A   75.00 00.0000 00.0000
      B   00.0000 75.00 00.0000
      C   00.0000 00.0000 75.00
      ALPHA_BETA_GAMMA  90.00 90.00 90.00
      PERIODIC XYZ
    &END CELL

For the SCCS solvent model, I am able to run the calculations just by
replacing the $SCRF block by
    &SCCS
    RELATIVE_PERMITTIVITY 37.5
    &END SCCS
However, the SCF convergence is pretty slow. Can anyone suggest to me on
how I can accelerate the SCF step using the SCCS model? I even tried
changing the EPS_SCCS to 1.0E-04, and it is still very slow.


Best regards,
Arup
***********************************
Dr. Arup Sarkar
Marie Curie Postdoctoral Fellow
Trinity College Dublin
School of Physics
Dublin 02, Ireland

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