&GLOBAL
  PRINT_LEVEL LOW
  PROJECT LiF-chain
  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-8
      XALMO_R_CUTOFF_FACTOR 1.2
      XALMO_TRIAL_WF SIMPLE
      &ALMO_OPTIMIZER_DIIS
        EPS_ERROR 5.0E-4
        MAX_ITER 30
        N_DIIS 7
      &END ALMO_OPTIMIZER_DIIS
      &XALMO_OPTIMIZER_PCG
        CONJUGATOR FLETCHER
        EPS_ERROR 5.0E-4
        LIN_SEARCH_EPS_ERROR 0.05
        LIN_SEARCH_STEP_SIZE_GUESS 0.1
        MAX_ITER 50
        MAX_ITER_OUTER_LOOP 2
        PRECOND_FILTER_THRESHOLD 0.05
      &END XALMO_OPTIMIZER_PCG
    &END ALMO_SCF
    &MGRID
      CUTOFF 200  ! 320
      NGRIDS 5
    &END MGRID
    &QS
      ALMO_SCF T
      EPS_DEFAULT 1.0E-8  ! 1.0E-12
    &END QS
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 3.0000000000 3.0000000000 10.0000000000
      MULTIPLE_UNIT_CELL 1 1 1
    &END CELL
    &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
          L 0
          N 1
          NEL -1
        &END ALPHA
        &BETA
          L 0
          N 1
          NEL -1
        &END BETA
      &END BS
    &END KIND
    &KIND F
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-BLYP-q7
      &BS
        &ALPHA
          L 1
          N 2
          NEL +1
        &END ALPHA
        &BETA
          L 1
          N 2
          NEL +1
        &END BETA
      &END BS
    &END KIND
    &TOPOLOGY
      MULTIPLE_UNIT_CELL 1 1 1
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
