&GLOBAL
  PROJECT LiF-chain
  RUN_TYPE ENERGY
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &DFT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    &QS
      ALMO_SCF T
      EPS_DEFAULT 1.0E-8 ! 1.0E-12
    &END QS

    &ALMO_SCF
      EPS_FILTER                 1.0E-8
      ALMO_ALGORITHM             DIAG
      ALMO_SCF_GUESS             ATOMIC

      &ALMO_OPTIMIZER_DIIS
        MAX_ITER                 30
        EPS_ERROR                5.0E-4
        N_DIIS                   7
      &END ALMO_OPTIMIZER_DIIS

      DELOCALIZE_METHOD          XALMO_SCF
      XALMO_R_CUTOFF_FACTOR      1.2

      &XALMO_OPTIMIZER_PCG
        MAX_ITER                 100
        EPS_ERROR                5.0E-4
        CONJUGATOR               FLETCHER
        LIN_SEARCH_EPS_ERROR     0.05
        LIN_SEARCH_STEP_SIZE_GUESS 0.1
        MAX_ITER_OUTER_LOOP      0
      &END XALMO_OPTIMIZER_PCG

    &END ALMO_SCF

    &MGRID
      CUTOFF 200 ! 320
      NGRIDS 5
    &END MGRID
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC      5.0000000000     5.0000000000    10.0000000000
      MULTIPLE_UNIT_CELL 1 1 1
    &END CELL
    &TOPOLOGY
      MULTIPLE_UNIT_CELL 1 1 1
    &END
    &COORD
      ! atomic decomposition
      H        0.0000000000        0.0000000000        0.0000000000       H1
      F        0.0000000000        0.0000000000        1.0000000000       F1
      H        0.0000000000        0.0000000000        3.0000000000       H2
      F        0.0000000000        1.0000000000        3.0000000000       F2
      H        0.0000000000        0.0000000000        6.0000000000       H3
      F        0.0000000000        0.0000000000        5.0000000000       F3
      H        0.0000000000        1.0000000000        8.0000000000       H4
      F        0.0000000000        0.0000000000        8.0000000000       F4
      ! molecular decomposition
      !H        0.0000000000        0.0000000000        0.0000000000       HF1
      !F        0.0000000000        0.0000000000        1.0000000000       HF1
      !H        0.0000000000        0.0000000000        3.0000000000       HF2
      !F        0.0000000000        1.0000000000        3.0000000000       HF2
      !H        0.0000000000        0.0000000000        6.0000000000       HF3
      !F        0.0000000000        0.0000000000        5.0000000000       HF3
      !H        0.0000000000        1.0000000000        8.0000000000       HF4
      !F        0.0000000000        0.0000000000        8.0000000000       HF4
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-BLYP-q1
      &BS
        &ALPHA
          NEL -1
          L    0
          N    1
        &END
        &BETA
          NEL -1
          L    0
          N    1
        &END
      &END
    &END KIND
    &KIND F
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-BLYP-q7
      &BS
        &ALPHA
          NEL +1
          L    1
          N    2
        &END
        &BETA
          NEL +1
          L    1
          N    2
        &END
      &END
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

