&GLOBAL
  PROJECT NLMOS
  RUN_TYPE ENERGY
  PRINT_LEVEL LOW
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT

    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL

    &MGRID
      CUTOFF 200
      NGRIDS 4
    &END MGRID

    &QS
      ALMO_SCF T
      EPS_DEFAULT 1.0E-08
    &END QS

    &ALMO_SCF

      EPS_FILTER                 1.0E-09
      ALMO_ALGORITHM             SKIP
      MO_OVERLAP_INV_ALG         DENSE_CHOLESKY
      DELOCALIZE_METHOD          FULL_SCF
      ALMO_SCF_GUESS             ATOMIC
      XALMO_TRIAL_WF             SIMPLE
      CONSTRUCT_NLMOS            TRUE

      &XALMO_OPTIMIZER_PCG
        MAX_ITER                 50
        EPS_ERROR                1.0E-3
        CONJUGATOR               HESTENES_STIEFEL
        PRECONDITIONER           DEFAULT
        LIN_SEARCH_EPS_ERROR     0.1
        LIN_SEARCH_STEP_SIZE_GUESS 0.2
        MAX_ITER_OUTER_LOOP      10
      &END XALMO_OPTIMIZER_PCG

      &NLMO_OPTIMIZER_PCG
        MAX_ITER                 200
        EPS_ERROR                0.1
        CONJUGATOR               ZERO
        PRECONDITIONER           DEFAULT
        LIN_SEARCH_EPS_ERROR     0.5
        LIN_SEARCH_STEP_SIZE_GUESS 0.001
        MAX_ITER_OUTER_LOOP      0
        &PENALTY
          OPERATOR                          PIPEK
          PENALTY_STRENGTH                  0.01
          DETERMINANT_TOLERANCE             1.0E-8
          PENALTY_STRENGTH_DECREASE_FACTOR  2.0
          FINAL_DETERMINANT                 0.6
          COMPACTIFICATION_FILTER_START     1.0E-2
          VIRTUAL_NLMOS                     FALSE
        &END PENALTY
      &END NLMO_OPTIMIZER_PCG

    &END ALMO_SCF

    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT

  &SUBSYS
    &CELL
      ABC 5.430710 5.430710 5.430710
    &END CELL
    &COORD
      SCALED T
      Si         0.000000      0.000000      0.000000
      Si         0.000000      0.500000      0.500000
      Si         0.500000      0.000000      0.500000
      Si         0.500000      0.500000      0.000000
      Si         0.250000      0.250000      0.250000
      Si         0.250000      0.750000      0.750000
      Si         0.750000      0.250000      0.750000
      Si         0.750000      0.750000      0.250000
    &END COORD
    &KIND Si
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
  &END SUBSYS

&END FORCE_EVAL

