@SET NREP 1
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_SET
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &POISSON
    &END
    &MGRID
      CUTOFF 200
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
      LS_SCF
      &DISTRIBUTION
        BASIC_OPTIMIZATION .FALSE.
        BASIC_SPATIAL_OPTIMIZATION .TRUE.
      &END
    &END QS
    &LS_SCF
      MAX_SCF    3
      EPS_FILTER 1.0E-10
      EPS_SCF    1.0E-10
      MIXING_FRACTION 0.45
      S_PRECONDITIONER NONE
      MATRIX_CLUSTER_TYPE ATOMIC
      REPORT_ALL_SPARSITIES OFF
      PERFORM_MU_SCAN OFF
      PURIFICATION_METHOD PEXSI
      &PEXSI
        NUM_POLE 60
        MAX_PEXSI_ITER 3
        MU_MIN_0 -0.5
        MU_MAX_0 0.5
        MU_INERTIA_EXPANSION 0.1
        TEMPERATURE 300
        MU_PEXSI_SAFE_GUARD 0.01
        NUM_ELECTRON_PEXSI_TOLERANCE 0.01
        MU_INERTIA_TOLERANCE 0.01
        VERBOSITY BASIC
        MIN_RANKS_PER_POLE 4
        NP_SYMB_FACT 1
        IS_INERTIA_COUNT .FALSE.
      &END PEXSI
    &END
    &SCF
      SCF_GUESS RESTART
      MAX_SCF    30
      EPS_SCF    1.0E-7
      &OUTER_SCF
        MAX_SCF    30
        EPS_SCF    1.0E-7
      &END
      &PRINT
        &RESTART OFF
        &END
      &END
    &END
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &TOPOLOGY
      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
    &END
    &CELL
      ABC 9.8528 9.8528 9.8528
      !ABC 5.0 5.0 5.0
      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
    &END CELL
    # 32 H2O (TIP5P,1bar,300K) a = 9.8528
    &COORD
     O       2.280398       9.146539       5.088696 H2O
     H       1.762019       9.820429       5.528454 H2O
     H       3.095987       9.107088       5.588186 H2O
     O       1.251703       2.406261       7.769908 H2O
     H       0.554129       2.982634       8.082024 H2O
     H       1.771257       2.954779       7.182181 H2O
     O       1.596302       6.920128       0.656695 H2O
     H       2.112148       6.126321       0.798136 H2O
     H       1.776389       7.463264       1.424030 H2O
     O       2.957518       3.771868       1.877387 H2O
     H       3.754249       3.824017       1.349436 H2O
     H       3.010580       4.524142       2.466878 H2O
     O       0.228972       5.884026       6.532308 H2O
     H       0.939475       5.243834       6.571945 H2O
     H       0.515723       6.520548       5.877445 H2O
     O       9.023431       6.119654       0.092451 H2O
     H       9.852960       6.490366       0.393593 H2O
     H       8.556008       6.860063      -0.294256 H2O
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT PEXSI_TEST
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
  &TIMINGS
     THRESHOLD 0.000001
  &END
  ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW
&END GLOBAL
