[CP2K-user] NPT simulation of 64 water molecules

[ANNA VARGHESE]

Dear All,
I am trying to run NPT simulation of 64 water molecules following 
https://aip.scitation.org/doi/am-pdf/10.1063/1.4986284 .  I observe a drop 
in density at the end of density. Can anyone look at this input file and 
tell me where am I going wrong? 

Thanks in advance,


&GLOBAL
  ! the project name is made part of most output files... useful to keep 
order
  PROJECT WATER
  ! various runtypes (energy, geo_opt, etc.) available.
  RUN_TYPE MD
  ! reduce the amount of IO
  IOLEVEL  LOW
&END GLOBAL

&FORCE_EVAL
  ! the electronic structure part of CP2K is named Quickstep
  METHOD Quickstep
STRESS_TENSOR ANALYTICAL
  &DFT
    ! basis sets and pseudopotential files can be found in cp2k/data
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS            


    ! Charge and multiplicity
    CHARGE 0
    MULTIPLICITY 1

    &MGRID
       ! PW cutoff ... depends on the element (basis) too small cutoffs 
lead to the eggbox effect.
       ! certain calculations (e.g. geometry optimization, vibrational 
frequencies,
       ! NPT and cell optimizations, need higher cutoffs)
       CUTOFF [Ry] 800 
    &END

    &QS
       ! use the GPW method (i.e. pseudopotential based calculations with 
the Gaussian and Plane Waves scheme).
       METHOD GPW 
       ! default threshold for numerics ~ roughly numerical accuracy of the 
total energy per electron,
       ! sets reasonable values for all other thresholds.
       EPS_DEFAULT 1.0E-10 
       ! used for MD, the method used to generate the initial guess.
       EXTRAPOLATION ASPC 
    &END

    &POISSON
       PERIODIC XYZ ! the default, gas phase systems should have 'NONE' and 
a wavelet solver
    &END

    &PRINT
       ! at the end of the SCF procedure generate cube files of the density
       &E_DENSITY_CUBE OFF
       &END E_DENSITY_CUBE
       ! compute eigenvalues and homo-lumo gap each 10nd MD step
       &MO_CUBES
          NLUMO 4
          NHOMO 4
          WRITE_CUBE .FALSE.
          &EACH
            MD 10
          &END
       &END
    &END


 ! use the OT METHOD for robust and efficient SCF, suitable for all 
non-metallic systems.
    &SCF                              
      SCF_GUESS ATOMIC ! can be used to RESTART an interrupted calculation
      MAX_SCF 30
      EPS_SCF 1.0E-6 ! accuracy of the SCF procedure typically 1.0E-6 - 
1.0E-7
      &OT
        ! an accurate preconditioner suitable also for larger systems
        PRECONDITIONER FULL_SINGLE_INVERSE
        ! the most robust choice (DIIS might sometimes be faster, but not 
as stable).
        MINIMIZER DIIS
      &END OT
      &OUTER_SCF ! repeat the inner SCF cycle 10 times
        MAX_SCF 10
        EPS_SCF 1.0E-6 ! must match the above
      &END
      ! do not store the wfn during MD
      &PRINT
        &RESTART OFF
        &END
      &END
    &END SCF

    ! specify the exchange and correlation treatment
    &XC
      ! use a PBE functional 
      &XC_FUNCTIONAL 
         &PBE
          PARAMETRIZATION revPBE
          SCALE_C 0.0
         &END
      &END XC_FUNCTIONAL
      ! adding Grimme's D3 correction (by default without C9 terms) 
      &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
  &END DFT
 
  ! description of the system
  &SUBSYS
    &CELL 
      ! unit cells that are orthorhombic are more efficient with CP2K
      ABC [angstrom] 14.77 14.77 14.77
    &END CELL

    ! atom coordinates can be in the &COORD section,
    ! or provided as an external file.
    &TOPOLOGY
      COORD_FILE_NAME water.xyz
      COORD_FILE_FORMAT XYZ
    &END

    &KIND H
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND O
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND

  &END SUBSYS
&END FORCE_EVAL

! how to propagate the system, selection via RUN_TYPE in the &GLOBAL section
&MOTION
 &GEO_OPT
   OPTIMIZER BFGS ! Good choice for 'small' systems (use LBFGS for large 
systems)
   MAX_ITER  100
   MAX_DR    [bohr] 0.003 ! adjust target as needed
   &BFGS
   &END
 &END
 &MD
   ENSEMBLE NPT_I  ! sampling the canonical ensemble, accurate properties 
might need NVE
   TEMPERATURE [K] 300
   TIMESTEP [fs] 0.5
   STEPS 10000
  &BAROSTAT
    PRESSURE 1.03                 # PRESSURE, unit[bar]
    TIMECON 300
  &END BAROSTAT

&THERMOSTAT
    REGION MASSIVE
    &NOSE                    #Uses the Nose-Hoover thermostat
      TIMECON 11.12           #timeconstant of the thermostat chain, how 
often does thermostat adjust your system
    &END NOSE
  &END

 &END
  &PRINT
   &TRAJECTORY
     &EACH
       MD 1
     &END EACH
   &END TRAJECTORY
   &VELOCITIES OFF
   &END VELOCITIES
   &FORCES OFF
   &END FORCES
   &RESTART_HISTORY
     &EACH
       MD 500
     &END EACH
   &END RESTART_HISTORY
   &RESTART
     BACKUP_COPIES 3
     &EACH
       MD 1
     &END EACH
   &END RESTART
  &END PRINT
&END

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