&GLOBAL
  PROJECT test_entropic_pexsi
  PRINT_LEVEL MEDIUM
  RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      NGRIDS 4
      CUTOFF 200
    &END MGRID
    &QS
      LS_SCF
      EPS_DEFAULT 1.0e-8
    &END QS
    &LS_SCF
      MAX_SCF 10
      EPS_SCF 1.0e-5
      EPS_FILTER 1.0E-8
      MIXING_FRACTION 0.2
      S_PRECONDITIONER NONE
      REPORT_ALL_SPARSITIES OFF
      PERFORM_MU_SCAN OFF
      PURIFICATION_METHOD PEXSI
      &PEXSI
         NUM_POLE 60
         MAX_PEXSI_ITER 100
         MU_MIN_0 0.1
         MU_MAX_0 0.3
         MU_INERTIA_EXPANSION 0.1
         TEMPERATURE [K] 5000.
         MU_PEXSI_SAFE_GUARD 0.01
         NUM_ELECTRON_PEXSI_TOLERANCE 0.0001
         MU_INERTIA_TOLERANCE 0.01
         VERBOSITY BASIC
         MIN_RANKS_PER_POLE 4
         NP_SYMB_FACT 1
         IS_INERTIA_COUNT .FALSE.
      &END PEXSI
    &END LS_SCF
    &SCF
      SCF_GUESS MOPAC
      MAX_SCF   100
      EPS_SCF 1.0e-7
      EPS_DIIS 1.0e-7
      &MIXING
          ALPHA   0.2
      &END
      ADDED_MOS 10000 10000
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
    &PRINT
      &MO
        &EACH
          QS_SCF 100
        &END
        EIGENVALUES
        OCCUPATION_NUMBERS
      &END
    &END
  &END DFT
  &SUBSYS
    &CELL
       ABC   5.42858871335 5.42858871335 5.42858871335
       MULTIPLE_UNIT_CELL 1 1 1
    &END CELL
    &KIND  Si
      BASIS_SET  DZVP-GTH
      POTENTIAL  GTH-PBE-q4
    &END
    &TOPOLOGY
      MULTIPLE_UNIT_CELL 1 1 1
      COORD_FILE_NAME ../sample_xyz/SI_8.xyz
      COORDINATE XYZ
      CONNECTIVITY OFF
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
