[CP2K-user] [CP2K:13280] SCCS Solvation Model Implementation - Molecule Radii Explodes

[Krack Matthias (PSI)]

Dear Dev

an EPS_SCF threshold value of 0.001 for the SCF convergence is by far too large which results in unconverged energies and forces screwing up your system. Likewise, I suggest a smaller EPS_DEFAULT value of at least 1.0E-12 or less. It is also highly recommended to use an OUTER_SCF with OT.

HTH

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Dev Rana
Sent: Montag, 11. Mai 2020 17:25
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:13280] SCCS Solvation Model Implementation - Molecule Radii Explodes

Hello,

I'm trying to simulate a single carbon atom within an aluminum block using a solvation model for the aluminum. I can do this in a normal MD simulation, however to reduce computation time/cost I'd like to use a solvation model to reduce system size. Using the QS regtest-3 files as a starting point, I've created my own input file for my, now 5 atom (Al4C) system. I am finding that the bond lengths between my carbon and aluminum atoms go from something reasonable to over 5 A, and that GEO_OPT is still not complete. Any suggestions would be appreciated. I've attached the input, output, and trajectory files for your review. I've also paste the input below.

Best Regards,
Dev

&GLOBAL
 PROJECT SolvationAl4C
 RUN_TYPE geo_opt
 PRINT_LEVEL medium
&END GLOBAL


&FORCE_EVAL
 METHOD Quickstep
 # STRESS_TENSOR analytical
 &DFT
    BASIS_SET_FILE_NAME /shared/centos7/cp2k/cp2k-6.1.0/data/BASIS_MOLOPT
    POTENTIAL_FILE_NAME /shared/centos7/cp2k/cp2k-6.1.0/data/POTENTIAL

  &QS
    METHOD GPW
    EPS_DEFAULT 1.0E-10
    EXTRAPOLATION ASPC
  &END QS

  &MGRID
    NGRIDS 4
    CUTOFF [Ry] 600
    REL_CUTOFF [Ry] 250
   &RS_GRID
    DISTRIBUTION_TYPE distributed
   &END RS_GRID
  &END MGRID

  &SCCS ON
   ALPHA [N*m^-1] 0.0
   BETA [GPa] 1.3
   DELTA_RHO 2.0E-5
   DERIVATIVE_METHOD fft
   DIELECTRIC_CONSTANT 80
   EPS_SCCS 1.0E-3
   GAMMA [mN/m] 0.0
   EPS_SCF 0.0
   MAX_ITER 100
!   METHOD Andreussi
   METHOD Fattebert-Gygi
   MIXING 0.6
   &ANDREUSSI
    RHO_MAX 0.001
    RHO_MIN 0.0001
   &END ANDREUSSI
   &FATTEBERT-GYGI
    BETA 1.3
    RHO_ZERO 0.00078
   &END FATTEBERT-GYGI
  &END SCCS

  &SCF
    SCF_GUESS ATOMIC
    MAX_SCF 300
    EPS_SCF 1.0E-3
!    ADDED_MOS 200
!    &DIAGONALIZATION
!      ALGORITHM STANDARD
!    &END DIAGONALIZATION
!    &SMEAR TRUE
!                           METHOD FERMI_DIRAC
!                           ELECTRONIC_TEMPERATURE 300
!    &END SMEAR
!    &MIXING
!      METHOD BROYDEN_MIXING
!      ALPHA 0.1
!      BETA 1.0
!      NBROYDEN 8
!    &END MIXING
    &OT on
     MINIMIZER DIIS
     PRECONDITIONER FULL_SINGLE_INVERSE
    &END OT
  &END SCF

  &XC
   &XC_FUNCTIONAL PBE
   &END XC_FUNCTIONAL
  &END XC

  &PRINT
    &PDOS
      &EACH
        GEO_OPT 1
      &END EACH
      APPEND TRUE
    &END PDOS
    &SCCS ON
      &EACH
       GEO_OPT 10
      &END EACH
     &DENSITY_GRADIENT on
      &EACH
       GEO_OPT 10
      &END EACH
      APPEND
     &END DENSITY_GRADIENT
     &DIELECTRIC_FUNCTION on
      &EACH
       GEO_OPT 10
      &END EACH
      APPEND
     &END DIELECTRIC_FUNCTION
     &POLARISATION_POTENTIAL on
      &EACH
       GEO_OPT 10
      &END EACH
      APPEND
     &END POLARISATION_POTENTIAL
    &END SCCS
  &END PRINT

 &END DFT

 &SUBSYS
    &CELL
      ABC [angstrom] 10 10 10
      PERIODIC XYZ
      MULTIPLE_UNIT_CELL 1 1 1
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME Al4C.xyz
      COORD_FILE_FORMAT XYZ
      MULTIPLE_UNIT_CELL 1 1 1
    &END
    &KIND C
      ELEMENT C
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND Al
      ELEMENT Al
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q3
    &END KIND
 &END SUBSYS

&END FORCE_EVAL

&MOTION
 &GEO_OPT
  OPTIMIZER BFGS
  MAX_ITER  100
 &END GEO_OPT
 &PRINT
  &STRUCTURE_DATA
    DISTANCE 1 2
    DISTANCE 1 3
    DISTANCE 1 4
    DISTANCE 1 5
    DISTANCE 2 3
    DISTANCE 2 4
    DISTANCE 2 5
    DISTANCE 3 4
    DISTANCE 3 5
    DISTANCE 4 5
    ANGLE 1 2 3
    ANGLE 1 2 4
    ANGLE 1 2 5
    ANGLE 1 3 2
    ANGLE 1 3 4
    ANGLE 1 3 5
    ANGLE 1 4 2
    ANGLE 1 4 3
    ANGLE 1 4 5
    ANGLE 1 5 2
    ANGLE 1 5 3
    ANGLE 1 5 4
    &EACH
      GEO_OPT 1
    &END EACH
  &END STRUCTURE_DATA
  &TRAJECTORY
    &EACH
      GEO_OPT 1
    &END EACH
  &END TRAJECTORY
  &VELOCITIES
    &EACH
      GEO_OPT 1
    &END EACH
  &END VELOCITIES
  &FORCES
    &EACH
      GEO_OPT 1
    &END EACH
  &END FORCES
  &CELL
    &EACH
      GEO_OPT 1
    &END EACH
  &END CELL
  &RESTART
    &EACH
      GEO_OPT 1
    &END EACH
  &END RESTART
 &END PRINT
&END MOTION

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