
&GLOBAL
  PROJECT BN_neg
  RUN_TYPE ENERGY
  PRINT_LEVEL LOW
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT

    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS

    &QS
      METHOD GPW
      ALMO_SCF T
      EPS_DEFAULT 1.0E-10 ! 1.0E-11
    &END QS

    &MGRID
      CUTOFF 200 ! 600
      NGRIDS 4
    &END MGRID

    &ALMO_SCF
      EPS_FILTER                 1.0E-9 ! 1.0E-10
      ALMO_ALGORITHM             SKIP
      ALMO_SCF_GUESS             ATOMIC
      MO_OVERLAP_INV_ALG         DENSE_CHOLESKY
      DELOCALIZE_METHOD          XALMO_SCF
      XALMO_R_CUTOFF_FACTOR      0.6
      XALMO_TRIAL_WF             SIMPLE
      RETURN_ORTHOGONALIZED_MOS  FALSE

      &XALMO_OPTIMIZER_PCG
        MAX_ITER                 15
        EPS_ERROR                1.0E-5
        CONJUGATOR               DAI_YUAN
        LIN_SEARCH_EPS_ERROR     0.01
        LIN_SEARCH_STEP_SIZE_GUESS 0.05
        MAX_ITER_OUTER_LOOP      10
        PRECOND_FILTER_THRESHOLD 0.05
      &END XALMO_OPTIMIZER_PCG

    &END ALMO_SCF

    &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
          NEL -1 -2
          L    1  0
          N    2  2
        &END
        ! BETA FUNCTION SHOULD BE THE SAME
        ! TO AVOID WARNINGS
        &BETA
          NEL -1 -2
          L    1  0
          N    2  2
        &END
      &END
    &END KIND

    &KIND N
      BASIS_SET SZV-GTH-q5 ! DZVP-GTH-q5
      POTENTIAL GTH-BLYP-q5
      &BS
        &ALPHA
          NEL +3
          L    1
          N    2
        &END
        ! BETA FUNCTION SHOULD BE THE SAME
        ! TO AVOID WARNINGS
        &BETA
          NEL +3
          L    1
          N    2
        &END
      &END
    &END KIND

  &END SUBSYS

&END FORCE_EVAL

