H2O-32.inp 1.39 KB
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&FORCE_EVAL
  METHOD QS
3
  STRESS_TENSOR ANALYTICAL
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  &DFT
    BASIS_SET_FILE_NAME ../../BASIS_SET
    POTENTIAL_FILE_NAME ../../GTH_POTENTIALS
    &MGRID
      CUTOFF 200
      REL_CUTOFF 30
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      WF_INTERPOLATION PS
      EXTRAPOLATION_ORDER 3
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      &PRINT
        &RESTART OFF
        &END
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL Pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 9.8528 9.8528 9.8528
    &END CELL
    &COORD
   O       2.280398       9.146539       5.088696
   O       1.251703       2.406261       7.769908
   H       1.762019       9.820429       5.528454
   H       3.095987       9.107088       5.588186
   H       0.554129       2.982634       8.082024
   H       1.771257       2.954779       7.182181
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2O-32
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 10
    TIMESTEP 0.5
    TEMPERATURE 300.0
  &END MD
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  &PRINT
    &CELL MEDIUM
    &END CELL
    &VELOCITIES MEDIUM
    &END VELOCITIES
    &FORCES MEDIUM
    &END FORCES
    &STRESS MEDIUM
    &END STRESS
  &END PRINT
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&END MOTION