&GLOBAL
  FLUSH_SHOULD_FLUSH
  PRINT_LEVEL MEDIUM
  PROJECT si8_broy_lsd
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    LSD
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      CUTOFF 40
      NGRIDS 4
    &END MGRID
    &PRINT
      &MO
        EIGENVALUES
        OCCUPATION_NUMBERS
        &EACH
          QS_SCF 100
        &END EACH
      &END MO
      ##      &MO_CUBES
      ##        NHOMO  64
      ##        NLUMO 20
      ##        WRITE_CUBE F
      ##      &END
    &END PRINT
    &QS
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 2
      METHOD GPW
    &END QS
    &SCF
      ADDED_MOS 20 20
      EPS_DIIS 1.0e-7
      EPS_SCF 1.0e-7
      IGNORE_CONVERGENCE_FAILURE
      MAX_SCF 5
      SCF_GUESS MOPAC
      &MIXING
        ALPHA 0.6
        BETA 1.0
        METHOD BROYDEN_MIXING
        NBROYDEN 15
      &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 5000.
        FIXED_MAGNETIC_MOMENT 0.0
        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
      ABC 5.42858871335 5.42858871335 5.42858871335
    &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
