NaCl.inp 1.01 KB
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&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME ../../../data/BASIS_SET
    POTENTIAL_FILE_NAME ../../../data/POTENTIAL
    &MGRID
      CUTOFF 50
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-6
    &END QS
    &SCF
      EPS_SCF 1.0E-4
      SCF_GUESS ATOMIC
    &END SCF
    &XC
      &XC_FUNCTIONAL Pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 6.0 6.0 6.0
    &END CELL
    &COORD
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    Na   0.000000    0.000000   -0.065587
    Cl   0.000000   -0.757136    0.520545
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    &END COORD
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    &KIND Na
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      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q1
    &END KIND
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    &KIND Cl
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      BASIS_SET DZVP-GTH-PADE
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      POTENTIAL GTH-PADE-q7
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    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
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  PROJECT_NAME NaCl
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  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 0
    TIMESTEP 0.1
    TEMPERATURE 300.0
    &THERMOSTAT
      &NOSE
        LENGTH 3
        YOSHIDA 3
        TIMECON 100.0
        MTS 2
      &END NOSE
    &END
  &END MD
&END MOTION