@SET NREP 1
@SET DO_PEXSI .TRUE.
&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT C_8
  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-9
      EPS_SCF 1.0e-8
      MAX_SCF 50
      MIXING_FRACTION 0.4
      PERFORM_MU_SCAN OFF
      PURIFICATION_METHOD PEXSI
      REPORT_ALL_SPARSITIES OFF
      S_PRECONDITIONER NONE
      &PEXSI
        MAX_PEXSI_ITER 5
        MIN_RANKS_PER_POLE 0
        NP_SYMB_FACT 1
        NUM_ELECTRON_PEXSI_TOLERANCE 0.0001
        NUM_POLE 50
        TEMPERATURE [K] 5000.
        VERBOSITY BASIC
      &END PEXSI
      &RHO_MIXING
        ALPHA 0.4
        METHOD BROYDEN_MIXING
        NBUFFER 8
        !NSKIP 2
        !N_SIMPLE_MIX 4
      &END RHO_MIXING
    &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_PGF_ORB 1.0E-9
      LS_SCF ${DO_PEXSI}
      METHOD GPW
    &END QS
    &SCF
      ADDED_MOS 100
      EPS_DIIS 0.1
      EPS_SCF 1.0e-7
      MAX_DIIS 4
      MAX_SCF 50
      SCF_GUESS ATOMIC
      &MIXING
        ALPHA 0.4
        METHOD BROYDEN_MIXING
        NBUFFER 8
        !NSKIP 2
        !N_SIMPLE_MIX 4
      &END MIXING
      &SMEAR
        ELECTRONIC_TEMPERATURE [K] 5000.
        METHOD FERMI_DIRAC
      &END SMEAR
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 5.42858871335 5.42858871335 5.42858871335
      MULTIPLE_UNIT_CELL ${NREP} ${NREP} 1
    &END CELL
    &KIND C
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &TOPOLOGY
      CONNECTIVITY OFF
      COORDINATE XYZ
      COORD_FILE_NAME ../sample_xyz/C_8.xyz
      MULTIPLE_UNIT_CELL ${NREP} ${NREP} 1
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
