&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT si8_smearing_dens
  RUN_TYPE RT_PROPAGATION
&END GLOBAL

&MOTION
  &MD
    STEPS 1
    TIMESTEP [au_t] 0.01
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    LSD
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    RESTART_FILE_NAME si8_smearing_dens-RESTART.wfn
    &MGRID
      CUTOFF 40
      NGRIDS 4
    &END MGRID
    &PRINT
      &HIRSHFELD OFF
      &END HIRSHFELD
      &MULLIKEN OFF
      &END MULLIKEN
    &END PRINT
    &QS
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 2
      METHOD GPW
    &END QS
    &REAL_TIME_PROPAGATION
      APPLY_DELTA_PULSE
      DELTA_PULSE_DIRECTION 1 0 0
      DELTA_PULSE_SCALE 0.1
      DENSITY_PROPAGATION .TRUE.
      EPS_ITER 1.0E-7
      EXP_ACCURACY 1.0E-8
      INITIAL_WFN RESTART_WFN
      MAT_EXP TAYLOR
      MAX_ITER 50
      MCWEENY_MAX_ITER 0
      PERIODIC .TRUE.
      PROPAGATOR ETRS
    &END REAL_TIME_PROPAGATION
    &SCF
      ADDED_MOS 5 5
      CHOLESKY OFF
      EPS_DIIS 1.0e-7
      EPS_SCF 1.0e-7
      MAX_SCF 5
      SCF_GUESS MOPAC
      &MIXING
        ALPHA 0.4
        BETA 1.0
        METHOD PULAY_MIXING
        NPULAY 5
        PULAY_ALPHA 0.0
      &END MIXING
      &OT OFF
        ENERGY_GAP 0.001
        PRECONDITIONER FULL_ALL
      &END OT
      &OUTER_SCF OFF
        EPS_SCF 1.0E-6
        MAX_SCF 1
      &END OUTER_SCF
      &SMEAR
        ELECTRONIC_TEMPERATURE 1000.
        METHOD FERMI_DIRAC
      &END SMEAR
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &PRINT
    &FORCES ON
    &END FORCES
  &END PRINT
  &SUBSYS
    &CELL
      A 5.42858871335 1.0 0.0
      B 0.0 5.42858871335 0.0
      C 0.00 0.00 5.42858871335
      CANONICALIZE T
    &END CELL
    &KIND Si
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &TOPOLOGY
      CONNECTIVITY OFF
      COORDINATE XYZ
      COORD_FILE_NAME ../sample_xyz/SI_8.xyz
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
