
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &MGRID
      CUTOFF 200
    &END MGRID
    &QS
    &END QS
    &SCF
      EPS_SCF 1.0E-5
      &MIXING
        METHOD DIRECT_P_MIXING
        ALPHA 0.4
      &END
      SCF_GUESS ATOMIC
    &END SCF
    &XC
      &XC_FUNCTIONAL Pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 9.865 9.865 9.865
    &END CELL
    &KIND H
      BASIS_SET DZV-GTH-PADE
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q6
    &END KIND
    &TOPOLOGY
      CONNECTIVITY generate
      COORD_FILE_NAME sample_pdb/water_32.pdb
      COORDINATE pdb
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL

  PROJECT molecular_states
  PRINT_LEVEL MEDIUM
&END GLOBAL
