[CP2K-user] [CP2K:16902] Simulating liquid DMSO

[Henrique Junior]

Hi everyone, I hope you are all doing fine.

CP2K is completely new for me, and it is proving to be a challenge. I am 
attempting to simulate liquid DMSO (a simple molecule with 10 atoms) just 
as a test. So far, I have tried to build my input based on tutorials 
simulating liquid water and tweaking it for DMSO.

The calculation is running fine and converging quite smoothly but looking 
at the DMSO-pos-1.xyz file that’s being generated I can see that the atoms 
are barely shaking. I’m attaching (and showing below) my input and the xyz 
file. Any help would be much appreciated.

Thanks in advance.

Vvvvvvvvvvvvvvvvvvvvvvvvvv INPUT vvvvvvvvvvvvvvvvvvvvvvvvvv

&GLOBAL
  PROJECT DMSO
  RUN_TYPE MD             
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS            
    CHARGE 0
    MULTIPLICITY 1

    &MGRID
       CUTOFF [Ry] 400 
    &END

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

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

    &PRINT
       &E_DENSITY_CUBE OFF
       &END E_DENSITY_CUBE
       &MO_CUBES
          NLUMO 4
          NHOMO 4
          WRITE_CUBE .FALSE.
          &EACH
            MD 10
          &END
       &END
    &END

    &SCF                              
      SCF_GUESS ATOMIC 
      MAX_SCF 500
      EPS_SCF 1.0E-6 
      &OT
        PRECONDITIONER FULL_SINGLE_INVERSE
        MINIMIZER DIIS
      &END OT
      &OUTER_SCF ! repeat the inner SCF cycle 10 times
        MAX_SCF 10
        EPS_SCF 1.0E-6
      &END
      &PRINT
        &RESTART OFF
      &END
      &END
    &END SCF

    &XC
      &XC_FUNCTIONAL 
         &PBE
         &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
 
  &SUBSYS
    &CELL 
      ABC [angstrom] 9.0 9.0 9.0
    &END CELL

    &TOPOLOGY
      COORD_FILE_NAME DMSOcaixa.xyz
      COORD_FILE_FORMAT XYZ
    &END

    &KIND H                              
      BASIS_SET DZVP-MOLOPT-SR-GTH         
      POTENTIAL GTH-PBE-q1             
    &END KIND
    &KIND C
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND S
      BASIS_SET DZVP-MOLOPT-SR-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
  &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
 &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 NVT  ! sampling the canonical ensemble, accurate properties 
might need NVE
   TEMPERATURE [K] 300
   TIMESTEP [fs] 0.5
   STEPS 1000
   # GLE thermostat as generated at http://epfl-cosmo.github.io/gle4md 
   # GLE provides an effective NVT sampling.
   &THERMOSTAT
     REGION MASSIVE
     TYPE GLE
     &GLE
       NDIM 5
       A_SCALE [ps^-1] 1.00
       A_LIST    1.859575861256e+2   2.726385349840e-1   1.152610045461e+1 
 -3.641457826260e+1   2.317337581602e+2
       A_LIST   -2.780952471206e-1   8.595159180871e-5   7.218904801765e-1 
 -1.984453934386e-1   4.240925758342e-1
       A_LIST   -1.482580813121e+1  -7.218904801765e-1   1.359090212128e+0 
  5.149889628035e+0  -9.994926845099e+0
       A_LIST   -1.037218912688e+1   1.984453934386e-1  -5.149889628035e+0 
  2.666191089117e+1   1.150771549531e+1
       A_LIST    2.180134636042e+2  -4.240925758342e-1   9.994926845099e+0 
 -1.150771549531e+1   3.095839456559e+2
     &END GLE
   &END THERMOSTAT
 &END
&END

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