#CPQA DEPENDS si8_pulay.inp

&GLOBAL
  PROJECT  si8_pulay
  PRINT_LEVEL MEDIUM
  RUN_TYPE MD
  FLUSH_SHOULD_FLUSH
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &PRINT
    &FORCES ON
    &END
  &END
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    RESTART_FILE_NAME si8_pulay-RESTART.wfn
    &MGRID
      NGRIDS 4
      CUTOFF 40
    &END MGRID
    &QS
      METHOD GPW
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 2
    &END QS
    &SCF
      SCF_GUESS MOPAC
      MAX_SCF   5
      EPS_SCF 1.0e-7
      EPS_DIIS 1.0e-7
      &OUTER_SCF OFF
        EPS_SCF 1.0E-6
        MAX_SCF 1
      &END
      &SMEAR
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE   5000.
      &END
      &MIXING
          METHOD PULAY_MIXING
          ALPHA   0.4
          BETA   1.0
          NPULAY  5
          PULAY_ALPHA 0.0
      &END
      CHOLESKY INVERSE
      ADDED_MOS   20 20
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT

  &SUBSYS
    &CELL
       ABC   5.42858871335 5.42858871335 5.42858871335
    &END CELL

    &KIND  Si
      BASIS_SET  DZVP-GTH
      POTENTIAL  GTH-PBE-q4
    &END

    &TOPOLOGY
      COORD_FILE_NAME ../sample_xyz/SI_8.xyz
      COORDINATE XYZ
      CONNECTIVITY OFF
    &END TOPOLOGY

  &END SUBSYS
&END FORCE_EVAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 2
    TIMESTEP 0.5
    TEMPERATURE 300.0
  &END
&END
