&GLOBAL
  PROJECT c8_pmix_gapw
  PRINT_LEVEL MEDIUM
  RUN_TYPE ENERGY
  FLUSH_SHOULD_FLUSH
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &PRINT
    &FORCES ON
    &END
  &END
  &DFT
    BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS
    POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS
    &MGRID
      NGRIDS 4
      CUTOFF 40
    &END MGRID
    &QS
      METHOD GAPW
      MAP_CONSISTENT
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 2
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      MAX_SCF   5
      EPS_SCF 1.0e-7
      &OUTER_SCF OFF
        EPS_SCF 1.0E-6
        MAX_SCF 1
      &END
      &OT OFF
        PRECONDITIONER FULL_ALL
        ENERGY_GAP 0.001
      &END OT
      &SMEAR
        METHOD FERMI_DIRAC 
        ELECTRONIC_TEMPERATURE   1000.
      &END
      &MIXING
          METHOD DIRECT_P_MIXING
          ALPHA   0.2
          BETA  1.0
      &END
      ADDED_MOS   20 20
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
    &PRINT
      &MO
        &EACH
          QS_SCF 100
        &END
        EIGENVALUES
        OCCUPATION_NUMBERS
      &END
##      &MO_CUBES
##        NHOMO  64
##        NLUMO 20
##        WRITE_CUBE F
##      &END
    &END
  &END DFT
  &SUBSYS
    &CELL
       ABC   5.42858871335 5.42858871335 5.42858871335
    &END CELL
    &KIND  C
      BASIS_SET  DZVP-GTH
      POTENTIAL  GTH-PBE-q4
    &END
    &TOPOLOGY
      COORD_FILE_NAME ../sample_xyz/C_8.xyz 
      COORDINATE XYZ
      CONNECTIVITY OFF
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
