#CPQA DEPENDS c8_pmix_gapw_all.inp
&GLOBAL
  FLUSH_SHOULD_FLUSH
  PRINT_LEVEL MEDIUM
  PROJECT c8_pmix_xashh
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME EMSL_BASIS_SETS
    LSD
    POTENTIAL_FILE_NAME POTENTIAL
    RESTART_FILE_NAME c8_pmix_gapw_all-RESTART.wfn
    &MGRID
      CUTOFF 100
      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 GAPW
    &END QS
    &SCF
      ADDED_MOS 20 20
      EPS_DIIS 5.0e-4
      EPS_SCF 5.0e-2
      MAX_SCF 500
      SCF_GUESS RESTART
      &MIXING
        ALPHA 0.05
        METHOD DIRECT_P_MIXING
      &END MIXING
    &END SCF
    &XAS
      ADDED_MOS 200
      ATOMS_LIST 3 4 5
      DIPOLE_FORM VELOCITY
      METHOD TP_HH
      STATE_SEARCH 16
      STATE_TYPE 1s
      &LOCALIZE
      &END LOCALIZE
      &PRINT
        &PROGRAM_RUN_INFO
        &END PROGRAM_RUN_INFO
        &RESTART
          ADD_LAST NUMERIC
          FILENAME ./c8_pmix_xashh
          &EACH
            XAS_SCF 15
          &END EACH
        &END RESTART
        &XAS_SPECTRUM
          FILENAME ./c8_pmix_xashh
        &END XAS_SPECTRUM
        &XES_SPECTRUM
          FILENAME ./c8_pmix_xashh
        &END XES_SPECTRUM
      &END PRINT
      &SCF
        EPS_SCF 5.0E-1
        MAX_SCF 500
        &MIXING
          ALPHA 0.05
          METHOD DIRECT_P_MIXING
        &END MIXING
        &SMEAR OFF
        &END SMEAR
      &END SCF
    &END XAS
    &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 C
      BASIS_SET 6-31Gxx
      POTENTIAL ALL
    &END KIND
    &TOPOLOGY
      CONNECTIVITY OFF
      COORDINATE XYZ
      COORD_FILE_NAME ../sample_xyz/C_8.xyz
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
