&GLOBAL
  PRINT_LEVEL LOW
  PROJECT NLMOS
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    &ALMO_SCF
      ALMO_ALGORITHM SKIP
      ALMO_SCF_GUESS ATOMIC
      CONSTRUCT_NLMOS TRUE
      DELOCALIZE_METHOD FULL_SCF
      EPS_FILTER 1.0E-09
      MO_OVERLAP_INV_ALG DENSE_CHOLESKY
      XALMO_TRIAL_WF SIMPLE
      &NLMO_OPTIMIZER_PCG
        CONJUGATOR ZERO
        EPS_ERROR 0.1
        LIN_SEARCH_EPS_ERROR 0.5
        LIN_SEARCH_STEP_SIZE_GUESS 0.001
        MAX_ITER 200
        MAX_ITER_OUTER_LOOP 0
        PRECONDITIONER DEFAULT
        &PENALTY
          COMPACTIFICATION_FILTER_START 1.0E-2
          DETERMINANT_TOLERANCE 1.0E-8
          FINAL_DETERMINANT 0.6
          OPERATOR PIPEK
          PENALTY_STRENGTH 0.01
          PENALTY_STRENGTH_DECREASE_FACTOR 2.0
          VIRTUAL_NLMOS FALSE
        &END PENALTY
      &END NLMO_OPTIMIZER_PCG
      &XALMO_OPTIMIZER_PCG
        CONJUGATOR HESTENES_STIEFEL
        EPS_ERROR 1.0E-3
        LIN_SEARCH_EPS_ERROR 0.1
        LIN_SEARCH_STEP_SIZE_GUESS 0.2
        MAX_ITER 50
        MAX_ITER_OUTER_LOOP 10
        PRECONDITIONER DEFAULT
      &END XALMO_OPTIMIZER_PCG
    &END ALMO_SCF
    &MGRID
      CUTOFF 200
      NGRIDS 4
    &END MGRID
    &QS
      ALMO_SCF T
      EPS_DEFAULT 1.0E-08
    &END QS
    &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
