H2O-md.inp 1.57 KB
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&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR ANALYTICAL
  &DFT
    BASIS_SET_FILE_NAME ../../BASIS_SET
    POTENTIAL_FILE_NAME ../../GTH_POTENTIALS
    &MGRID
      CUTOFF 200
      NGRIDS 4
      REL_CUTOFF 20
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      WF_INTERPOLATION PS
      EXTRAPOLATION_ORDER 3
    &END QS
    &SCF
      &PRINT
        &RESTART OFF
        &END
      &END
      EPS_SCF 1.0E-6
      MAX_SCF 150
      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL Pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 6.000 6.000 6.000
    &END CELL
    &COORD
    O   -4.583297689         5.333952476         1.560053386
    O   -4.583297689         8.333952476         1.560053386
    H   -3.777665523         5.331555748        0.9431994470
    H   -5.081559801         4.589889965         1.176941208
    H   -3.777665523         8.331555748        0.9431994470
    H   -5.081559801         7.589889965         1.176941208
    &END COORD
    &KIND O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q6
    &END KIND
    &KIND H
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2O-md
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NPT_F
    STEPS 10
    TIMESTEP 0.5
    TEMPERATURE 300.0
    &THERMOSTAT
      &NOSE
        LENGTH 3
        YOSHIDA 3
        TIMECON 1000.
        MTS 2
      &END NOSE
    &END
    &BAROSTAT
      PRESSURE 1
    &END BAROSTAT
  &END MD
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  &PRINT
    &CELL MEDIUM
    &END CELL
  &END PRINT
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&END MOTION