&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT test_entropic_pexsi
  RUN_TYPE ENERGY
&END GLOBAL

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