&GLOBAL
  PRINT_LEVEL LOW
  PROJECT BN_neg
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &ALMO_SCF
      ALMO_ALGORITHM SKIP
      ALMO_SCF_GUESS ATOMIC
      DELOCALIZE_METHOD XALMO_SCF
      EPS_FILTER 1.0E-9  ! 1.0E-10
      MO_OVERLAP_INV_ALG DENSE_CHOLESKY
      RETURN_ORTHOGONALIZED_MOS FALSE
      XALMO_R_CUTOFF_FACTOR 0.6
      XALMO_TRIAL_WF SIMPLE
      &XALMO_OPTIMIZER_PCG
        CONJUGATOR DAI_YUAN
        EPS_ERROR 1.0E-5
        LIN_SEARCH_EPS_ERROR 0.01
        LIN_SEARCH_STEP_SIZE_GUESS 0.05
        MAX_ITER 15
        MAX_ITER_OUTER_LOOP 10
        PRECOND_FILTER_THRESHOLD 0.05
      &END XALMO_OPTIMIZER_PCG
    &END ALMO_SCF
    &MGRID
      CUTOFF 200  ! 600
      NGRIDS 4
    &END MGRID
    &QS
      ALMO_SCF T
      EPS_DEFAULT 1.0E-10  ! 1.0E-11
      METHOD GPW
    &END QS
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 3.66 3.66 3.66
      MULTIPLE_UNIT_CELL 1 1 1
    &END CELL
    &COORD
      SCALED T
      B    0.0000000000    0.0000000000    0.0000000000
      B    0.50000000      0.50000000      0.0000000000
      B    0.50000000      0.0000000000    0.50000000
      B    0.0000000000    0.50000000      0.50000000
      N    0.25000000      0.25000000      0.25000000
      N    0.75000000      0.75000000      0.25000000
      N    0.75000000      0.25000000      0.75000000
      N    0.25000000      0.75000000      0.75000000
    &END COORD
    &KIND B
      BASIS_SET SZV-GTH-q3  ! DZVP-GTH-q3
      POTENTIAL GTH-BLYP-q3
      &BS
        &ALPHA
          L 1 0
          N 2 2
          NEL -1 -2
        &END ALPHA
        ! BETA FUNCTION SHOULD BE THE SAME
        ! TO AVOID WARNINGS
        &BETA
          L 1 0
          N 2 2
          NEL -1 -2
        &END BETA
      &END BS
    &END KIND
    &KIND N
      BASIS_SET SZV-GTH-q5  ! DZVP-GTH-q5
      POTENTIAL GTH-BLYP-q5
      &BS
        &ALPHA
          L 1
          N 2
          NEL +3
        &END ALPHA
        ! BETA FUNCTION SHOULD BE THE SAME
        ! TO AVOID WARNINGS
        &BETA
          L 1
          N 2
          NEL +3
        &END BETA
      &END BS
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
