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

&MOTION
  &MD
    ENSEMBLE        NVE
    STEPS           5
    TIMESTEP        0.5
    TEMPERATURE     298
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD QS
  &DFT

    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL

    &MGRID
      CUTOFF 200
    &END MGRID

    &QS
      ALMO_SCF    T
      EPS_DEFAULT 1.0E-8
      WF_INTERPOLATION PS
    &END QS

    &ALMO_SCF

      EPS_FILTER                    1.0E-7
      ALMO_ALGORITHM                SKIP
      ALMO_SCF_GUESS                ATOMIC
      MO_OVERLAP_INV_ALG            DENSE_CHOLESKY
      XALMO_R_CUTOFF_FACTOR         1.0
      XALMO_EXTRAPOLATION_ORDER     3
      RETURN_ORTHOGONALIZED_MOS     F

      XALMO_ALGORITHM               TRUST_REGION
      XALMO_TRIAL_WF                SIMPLE
      DELOCALIZE_METHOD             XALMO_SCF

      &XALMO_OPTIMIZER_TRUSTR
        ALGORITHM                   CAUCHY
        MAX_ITER_OUTER_LOOP         50
        EPS_ERROR                   5.0E-4
        CONJUGATOR                  FLETCHER
        ETA                         0.25
        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

    &KIND H
      BASIS_SET SZV-GTH ! TZV2P-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 O
      BASIS_SET SZV-GTH ! TZV2P-GTH
      POTENTIAL GTH-BLYP-q6
      &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

    &CELL
      ABC  3.00000000       3.00000000       5.00000000
      MULTIPLE_UNIT_CELL 1 1 1
    &END CELL

    &TOPOLOGY
      &GENERATE # fragments contain single atoms
        BONDLENGTH_MAX 1.0
        BONDPARM COVALENT
        BONDPARM_FACTOR 0.3
      &END GENERATE
      MULTIPLE_UNIT_CELL 1 1 1
    &END

    &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

  &END SUBSYS
&END FORCE_EVAL

