[CP2K-user] Implicit Andreussi Solvation Model - no SCF/SCCS convergence

[Dev Rana]

Hello Folks,

I'm trying to simulate an Al-C interaction, 4 Al and 1 C using the 
andreussi solvation model. I'm also trying to use AIMD (DFT) as well to 
obtain overall bond lengths of the Al-C via radial distribution function 
post-MD trajectory analysis. During my system setup and start of CP2K, I 
find that SCF convergences take a long time and convergence exceeds 1, 
rather than minimizing towards 0. Could someone take a look at my input 
file and suggest what I might be able to do to achieve convergence of 
SCF/SCCS?

Overall, I have done this exact experiment using an explicit experiment 
with 60+ Al atoms and 1 C. I'd like to see if I can achieve the same 
results using an implicit model, because this would allow me to reduce 
simulation time from 2+ months to something less. 

Input also below:
&GLOBAL
 PROJECT AlC1
 RUN_TYPE MD
 PRINT_LEVEL low
&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] 280
    REL_CUTOFF 60
  &END MGRID

  &SCCS
   ALPHA [N*m^-1] 0.0
   BETA [GPa] 0.0
   DELTA_RHO 2.0E-5
   DERIVATIVE_METHOD cd5
   DIELECTRIC_CONSTANT 80
   GAMMA 0.0
   EPS_SCCS 1.0E-8
   EPS_SCF 0.3
   MAX_ITER 200
   METHOD Andreussi
!   METHOD Fattebert-Gygi
   MIXING 0.6
   &ANDREUSSI
    RHO_MAX 0.0001
    RHO_MIN 0.00001
   &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
    ADDED_MOS 200
    &DIAGONALIZATION
      ALGORITHM STANDARD
    &END DIAGONALIZATION
    &SMEAR TRUE
    METHOD FERMI_DIRAC
    ELECTRONIC_TEMPERATURE 1000
    &END SMEAR
    &MIXING
      METHOD BROYDEN_MIXING
      ALPHA 0.1
      BETA 1.0
      NBROYDEN 8
    &END MIXING
    &PRINT
      &RESTART OFF
      &END
    &END
  &END SCF
  
  &XC
   &XC_FUNCTIONAL PBE
   &END XC_FUNCTIONAL
  &END XC
  
  &PRINT
    &PDOS  SILENT
      APPEND  T
      &EACH
        MD  100
      &END EACH
    &END PDOS
    &SCCS
      &DIELECTRIC_FUNCTION
        &EACH
          MD 100
        &END EACH
      &END DIELECTRIC_FUNCTIOn
    &END SCCS
  &END PRINT
  
 &END DFT
 
  &SUBSYS
    &CELL
      ABC [angstrom] 15 15 15
!      PERIODIC XYZ
!      MULTIPLE_UNIT_CELL 1 1 1
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME AlC1.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
  &MD
    ENSEMBLE NPT_F
    TEMPERATURE [K] 1000
    TIMESTEP [fs] 0.5
    STEPS 25000
    &THERMOSTAT
      REGION GLOBAL
      TYPE CSVR
      &CSVR
        TIMECON 50
      &END CSVR
    &END THERMOSTAT
    &BAROSTAT
      PRESSURE [bar] 1.01
      TIMECON 2000
    &END BAROSTAT
  &END MD
  &PRINT
    &TRAJECTORY
      &EACH
        MD 1
      &END EACH
    &END TRAJECTORY
    &VELOCITIES
      &EACH
        MD 1
      &END EACH
    &END VELOCITIES
    &FORCES
      &EACH
        MD 1
      &END EACH
    &END FORCES
    &CELL
      &EACH
        MD 1
      &END EACH
    &END CELL
    &RESTART_HISTORY
      &EACH
        MD 10
      &END EACH
    &END RESTART_HISTORY
    &RESTART
      BACKUP_COPIES 3
      &EACH
        MD 1
      &END EACH
    &END RESTART
  &END PRINT
&END MOTION


Thanks,
Dev
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