&GLOBAL                                                                                           
  PROJECT     H2O_md
  PRINT_LEVEL MEDIUM
  RUN_TYPE    MD
  &TIMINGS
     THRESHOLD 0.01
  &END
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS  1
  &END
&END MOTION
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME  HFX_BASIS
    POTENTIAL_FILE_NAME  POTENTIAL
    SORT_BASIS EXP
    &MGRID
      CUTOFF     100
      REL_CUTOFF  20
    &END MGRID
    &QS
      METHOD GPW
    &END QS
    &SCF
      SCF_GUESS   ATOMIC
      EPS_SCF     1.0E-6
      MAX_SCF     100
    &END SCF
    &XC
      # Not a very useful functional, just for testing
      &XC_FUNCTIONAL
        &MGGA_X_TPSS
        &END
      &END XC_FUNCTIONAL
      &WF_CORRELATION
        GROUP_SIZE 2
        &RI_RPA
          QUADRATURE_POINTS 3
        &END                                                                                         
        &LOW_SCALING                                                                                 
          MEMORY_CUT 2                                                                               
        &END                                                                                         
        &INTEGRALS                                                                                   
          ERI_METHOD GPW                                                                              
          &WFC_GPW
             CUTOFF 60
             REL_CUTOFF 20
          &END
        &END INTEGRALS                                                                               
        &RI                                                                                          
          &RI_METRIC                                                                                 
            POTENTIAL_TYPE IDENTITY                                                                  
          &END                                                                                       
        &END RI
      &END
    &END XC
  &END DFT
  &PRINT
   &FORCES
   &END
  &END
  &SUBSYS
    &CELL
      ABC [angstrom]  6.0 6.0 6.0
    &END CELL
    &KIND H
      BASIS_SET         DZVP-GTH
      BASIS_SET RI_AUX  RI_DZVP-GTH
      POTENTIAL         GTH-PBE-q1
    &END KIND
    &KIND O
      BASIS_SET         DZVP-GTH
      BASIS_SET RI_AUX  RI_DZVP-GTH
      POTENTIAL         GTH-PBE-q6
    &END KIND
    &TOPOLOGY
      &CENTER_COORDINATES
      &END
      COORD_FILE_NAME  H2O_gas.xyz
      COORD_FILE_FORMAT xyz
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
