&GLOBAL
  PROJECT BNH
  RUN_TYPE  ENERGY
  PRINT_LEVEL LOW
  !TRACE TRUE
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  STRESS_TENSOR ANALYTICAL
  &DFT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    &QS
      ALMO_SCF T
      EPS_DEFAULT 1.E-8 !1.0E-14
    &END QS

    &ALMO_SCF
      EPS_FILTER                 1.0E-8 !1.0E-12
      ALMO_ALGORITHM             DIAG
      ALMO_SCF_GUESS             ATOMIC

      &ALMO_OPTIMIZER_DIIS
        MAX_ITER                 100
        EPS_ERROR                1.0E-3 !1.0E-6
        N_DIIS                   5
      &END ALMO_OPTIMIZER_DIIS

      DELOCALIZE_METHOD          XALMO_SCF
      XALMO_R_CUTOFF_FACTOR      0.6

      &XALMO_OPTIMIZER_PCG
        MAX_ITER                 100
        EPS_ERROR                1.0E-3 !1.0E-6
        CONJUGATOR               FLETCHER_REEVES
        LIN_SEARCH_EPS_ERROR     0.01
        LIN_SEARCH_STEP_SIZE_GUESS 0.2
        MAX_ITER_OUTER_LOOP      0
      &END XALMO_OPTIMIZER_PCG

    &END ALMO_SCF

    &MGRID
      CUTOFF 200 !600
      NGRIDS 5
    &END MGRID
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT

  &SUBSYS
    &CELL
      ABC 2.647 2.647 5.0
      ALPHA_BETA_GAMMA 90.0 90.0 120.0
      MULTIPLE_UNIT_CELL 1 1 1
    &END CELL
    &TOPOLOGY
      !&GENERATE
      !  BONDLENGTH_MAX 5.2
      !&END GENERATE
      MULTIPLE_UNIT_CELL 1 1 1
    &END
    &COORD
      B        0.0000        0.0000      0.1936 B1
      Hm       0.0000        0.0000      1.3944 B1
      N        0.0000        1.5282     -0.2704 N1
      Hp       0.0000        1.5282     -1.3173 N1
    &END COORD
    &KIND Hp
      ELEMENT   H
      BASIS_SET SZV-GTH
      POTENTIAL GTH-BLYP-q1
      !&BS
      !  &ALPHA
      !    NEL -1
      !    L    0
      !    N    1
      !  &END
      !  ! BETA FUNCTION SHOULD BE THE SAME
      !  ! TO AVOID WARNINGS
      !  &BETA
      !    NEL -1
      !    L    0
      !    N    1
      !  &END
      !&END
    &END KIND
    &KIND Hm
      ELEMENT   H
      BASIS_SET SZV-GTH
      POTENTIAL GTH-BLYP-q1
      !&BS
      !  &ALPHA
      !    NEL  1
      !    L    0
      !    N    1
      !  &END
      !  ! BETA FUNCTION SHOULD BE THE SAME
      !  ! TO AVOID WARNINGS
      !  &BETA
      !    NEL  1
      !    L    0
      !    N    1
      !  &END
      !&END
    &END KIND
    &KIND N
      BASIS_SET SZV-GTH
      POTENTIAL GTH-BLYP-q5
      &BS
        &ALPHA
          NEL  2
          L    1
          N    2
        &END
        ! BETA FUNCTION SHOULD BE THE SAME
        ! TO AVOID WARNINGS
        &BETA
          NEL  2
          L    1
          N    2
        &END
      &END
    &END KIND
    &KIND B
      BASIS_SET SZV-GTH
      POTENTIAL GTH-BLYP-q3
      &BS
        &ALPHA
          NEL -1 -1
          L    0  1
          N    2  2
        &END
        ! BETA FUNCTION SHOULD BE THE SAME
        ! TO AVOID WARNINGS
        &BETA
          NEL -1 -1
          L    0  1
          N    2  2
        &END
      &END
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

