[CP2K-user] [CP2K:18094] Help for 2nd order CPMD

[DMITRII Drugov]

Dear CP2k community,

I am trying to run the 2nd order CPMD. I have ionic liquid system in NVT
ensemble.
Could you please advice how to select GAMMA and NOISY_GAMMA?

Also in this section below.

&MOTION
  &MD
    ENSEMBLE LANGEVIN
    ...
    &LANGEVIN
      GAMMA 0.001
    &END LANGEVIN
    ...
  &END MD


I have my BOMD script below.

Many thanks,
Dmitrii



&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    CHARGE 0
    MULTIPLICITY 1
    &MGRID
      CUTOFF 400
      NGRIDS 4
      REL_CUTOFF 40
    &END MGRID
    &QS
       METHOD GAPW
       EPS_DEFAULT 1.0E-12
       EXTRAPOLATION ASPC
       EXTRAPOLATION_ORDER 3
    &END
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      MAX_SCF 15
      &OT
       MINIMIZER DIIS
       PRECONDITIONER FULL_KINETIC
       &END OT
      &OUTER_SCF
       EPS_SCF 1.0E-6
       MAX_SCF 20
      &END
      &PRINT
       &RESTART
        &EACH
         MD 0
        &END EACH
       &END
      &END
    &END SCF

    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
      &XC_GRID
       XC_DERIV NN10_SMOOTH
       XC_SMOOTH_RHO NN10
      &END XC_GRID
      &vdW_POTENTIAL
        DISPERSION_FUNCTIONAL PAIR_POTENTIAL
         &PAIR_POTENTIAL
            PARAMETER_FILE_NAME dftd3.dat
               TYPE DFTD3
               REFERENCE_FUNCTIONAL BLYP
        &END PAIR_POTENTIAL
     &END vdW_POTENTIAL
    &END XC
    &POISSON
      PERIODIC xyz
      POISSON_SOLVER PERIODIC
    &END POISSON
  &END DFT
  &SUBSYS
    &CELL
      ABC 19.3457 19.3457 19.3457
      PERIODIC xyz
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME npt.xyz
      COORD_FILE_FORMAT XYZ
    &END TOPOLOGY
    &KIND H
      BASIS_SET TZV2P-MOLOPT-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND Al
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q3
    &END KIND
    &KIND F
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-BLYP-q7
    &END KIND
    &KIND O
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
    &KIND C
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-BLYP-q4
    &END KIND
    &KIND S
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
    &KIND N
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-BLYP-q5
    &END KIND
   &END SUBSYS
&END FORCE_EVAL

&GLOBAL
  PROJECT IL_nvt
  RUN_TYPE MD
  PRINT_LEVEL LOW
  FFTW_PLAN_TYPE EXHAUSTIVE
&END GLOBAL
&MOTION
 &MD
  ENSEMBLE NVT
  STEPS 2000
  TIMESTEP 0.5
  &THERMOSTAT
   TYPE NOSE
   REGION MASSIVE
   &NOSE
    TIMECON 10.00
   &END NOSE
  &END THERMOSTAT
  TEMPERATURE 303
 &END MD
  &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
&EXT_RESTART
  RESTART_FILE_NAME nvt-1.restart
&END

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