Si.inp

&GLOBAL
  PROJECT silicon8
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR ANALYTICAL
  &DFT
    BASIS_SET_FILE_NAME  BASIS_MOLOPT
    POTENTIAL_FILE_NAME  POTENTIAL
    &POISSON
      PERIODIC XYZ
    &END POISSON
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-8
      MAX_SCF 500
    &END SCF
    &PRINT
       &E_DENSITY_CUBE LOW
       NGAUSS 200
         &EACH
           MD = 5
         &END EACH
       &END E_DENSITY_CUBE
    &END
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
    &KPOINTS
      SCHEME MONKHORST-PACK 2 2 2 
    &END KPOINTS
  &END DFT
  &SUBSYS
    &KIND Si
      ELEMENT   Si
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE
    &END KIND
    &CELL
      ABC 5.430697500 5.430697500 5.430697500
      PERIODIC XYZ
    &END CELL
    &COORD
      SCALED
      Si    0    0    0
      Si    0    2/4  2/4
      Si    2/4  2/4  0
      Si    2/4  0    2/4
      Si    3/4  1/4  3/4
      Si    1/4  1/4  1/4
      Si    1/4  3/4  3/4
      Si    3/4  3/4  1/4
    &END COORD
  &END SUBSYS
&END FORCE_EVAL
&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 2000
    TIMESTEP 0.5
    TEMPERATURE 1000.0
    &THERMOSTAT
      &NOSE
        LENGTH 3
        YOSHIDA 3
        TIMECON 100.0
        MTS 2
      &END NOSE
    &END THERMOSTAT
  &END MD
  &PRINT
    &VELOCITIES
    &END VELOCITIES
  &END PRINT
&END MOTION