
&GLOBAL
  PROJECT BN_ions
  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-8
    &END QS

    &MGRID
      CUTOFF 200
      NGRIDS 4
    &END MGRID

    &ALMO_SCF

      EPS_FILTER                    1.0E-8
      ALMO_ALGORITHM                SKIP
      ALMO_SCF_GUESS                ATOMIC
      MO_OVERLAP_INV_ALG            DENSE_CHOLESKY
      XALMO_R_CUTOFF_FACTOR         0.6
      RETURN_ORTHOGONALIZED_MOS     FALSE

      XALMO_ALGORITHM               TRUST_REGION
      XALMO_TRIAL_WF                SIMPLE
      DELOCALIZE_METHOD             XALMO_SCF

      &XALMO_OPTIMIZER_TRUSTR
        ALGORITHM                   CG
        MAX_ITER_OUTER_LOOP         100
        MAX_ITER                    10
        EPS_ERROR                   1.0E-4
        CONJUGATOR                  FLETCHER ! recommended
        ETA                         0.25
        MODEL_GRAD_NORM_RATIO       0.05
        INITIAL_TRUST_RADIUS        0.1
        MAX_TRUST_RADIUS            2.0
      &END XALMO_OPTIMIZER_TRUSTR

    &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 2 1 1
    &END CELL

    &TOPOLOGY
      &GENERATE
        BONDLENGTH_MAX 1.0
        BONDPARM COVALENT
        BONDPARM_FACTOR 0.3
      &END GENERATE
      MULTIPLE_UNIT_CELL 2 1 1
    &END

    &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

