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

[Dev Rana]

Thanks Matthias!

I reran using your suggestions and it looks like SCF convergence does not 
complete. I also tried to turn off OT and use Diagonalization with Outer 
SCF too. But it all results in similar nonconvergence. I ran a GEO_OPT 
without SCCS and it does indeed converge. However upon adding SCCS, it just 
computes forever with each SCF step taking over 300 seconds each. I've 
attached my files for your reference and my input below.

What do you suggest?

&GLOBAL
 PROJECT SCCS
 RUN_TYPE geo_opt
 PRINT_LEVEL low
 SAVE_MEM TRUE
&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-12
    EXTRAPOLATION ASPC
  &END QS
  
  &MGRID
    NGRIDS 5
    CUTOFF [Ry] 600
    REL_CUTOFF [Ry] 250
  &END MGRID

  &SCCS
   ALPHA [N*m^-1] 0.0
   BETA [GPa] 0.0
   DELTA_RHO 2.0E-5
   DERIVATIVE_METHOD fft
   DIELECTRIC_CONSTANT 80
   GAMMA [mN/m] 0.0
   EPS_SCCS 1.0E-6
   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-7
    &DIAGONALIZATION ON
      ALGORITHM STANDARD
    &END DIAGONALIZATION
!    &OT on
!     MINIMIZER DIIS
!     PRECONDITIONER FULL_ALL
!     ENERGY_GAP 0.002
!    &END OT
    &OUTER_SCF
     EPS_SCF 1e-7
     MAX_SCF 30
    &END OUTER_SCF
  &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] 30 30 30
!      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
  TYPE MINIMIZATION
  OPTIMIZER BFGS
  MAX_ITER  100
 &END GEO_OPT
 &CONSTRAINT
   &FIXED_ATOMS
     COMPONENTS_TO_FIX XYZ
     LIST 1
   &END FIXED_ATOMS
 &END CONSTRAINT
 &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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