&GLOBAL
  PRINT_LEVEL LOW
  PROJECT md-atomic-part
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 4
    TEMPERATURE 298
    TIMESTEP 0.5
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    &ALMO_SCF
      ALMO_ALGORITHM SKIP
      ALMO_SCF_GUESS ATOMIC
      DELOCALIZE_METHOD XALMO_SCF
      EPS_FILTER 1.0E-8  ! 1.0E-11
      MO_OVERLAP_INV_ALG DENSE_CHOLESKY
      XALMO_EXTRAPOLATION_ORDER 4
      XALMO_R_CUTOFF_FACTOR 1.0
      XALMO_TRIAL_WF SIMPLE
      &MATRIX_ITERATE
        EPS_TARGET_FACTOR 10.
        !EPS_LANCZOS              1.0E-3
        !MAX_ITER_LANCZOS         64
        !ORDER_LANCZOS            3
      &END MATRIX_ITERATE
      &XALMO_OPTIMIZER_PCG
        CONJUGATOR FLETCHER_REEVES
        EPS_ERROR 5.0E-5
        LIN_SEARCH_EPS_ERROR 0.05
        LIN_SEARCH_STEP_SIZE_GUESS 0.1
        MAX_ITER 15
        MAX_ITER_OUTER_LOOP 50
        PRECOND_FILTER_THRESHOLD 0.008
      &END XALMO_OPTIMIZER_PCG
    &END ALMO_SCF
    &MGRID
      CUTOFF 400
    &END MGRID
    &QS
      ALMO_SCF T
      EPS_DEFAULT 1.0E-8  ! 1.0E-12
      WF_INTERPOLATION PS
    &END QS
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 3.00000000 3.00000000 5.00000000
      MULTIPLE_UNIT_CELL 1 1 1
    &END CELL
    &COORD
      O         1.5285821781        1.7062403635       3.9140529453
      H         1.6296675630        1.2721242389       4.7873221686
      H         2.0421991683        2.5306450214       4.0774366182
      O         1.6497475797        0.9866814243       1.1082336734
      H         1.5853337875        1.1818653541       2.0640644445
      H         0.6898667621        0.8787694446       0.8082114051
    &END COORD
    &KIND H
      BASIS_SET SZV-GTH  ! TZV2P-GTH
      POTENTIAL GTH-BLYP-q1
      &BS
        &ALPHA
          L 0
          N 1
          NEL -1
        &END ALPHA
        ! BETA FUNCTION SHOULD BE THE SAME TO AVOID WARNINGS
        &BETA
          L 0
          N 1
          NEL -1
        &END BETA
      &END BS
    &END KIND
    &KIND O
      BASIS_SET SZV-GTH  ! TZV2P-GTH
      POTENTIAL GTH-BLYP-q6
      &BS
        &ALPHA
          L 1
          N 2
          NEL +2
        &END ALPHA
        ! BETA FUNCTION SHOULD BE THE SAME TO AVOID WARNINGS
        &BETA
          L 1
          N 2
          NEL +2
        &END BETA
      &END BS
    &END KIND
    &TOPOLOGY
      MULTIPLE_UNIT_CELL 1 1 1
      &GENERATE  # fragments contain single atoms
        BONDLENGTH_MAX 1.0
        BONDPARM COVALENT
        BONDPARM_FACTOR 0.3
      &END GENERATE
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
