@SET SYSTEM run-1H2O-GOPT
@SET LIBDIR /Network/Servers/130.60.15.139/Users/c329s00/cp2k-files

&GLOBAL
  PROJECT ${SYSTEM}          # Name of calculation: run-1H2O-GOPT 
  RUN_TYPE GEO_OPT           # Perform a geometry optimization
  PRINT_LEVEL LOW            # Do not output too much information
&END GLOBAL

&FORCE_EVAL
  METHOD QuickStep
  &DFT                       # Use density functional theory
    BASIS_SET_FILE_NAME ${LIBDIR}/GTH_BASIS_SETS
    POTENTIAL_FILE_NAME ${LIBDIR}/GTH_POTENTIALS
    &MGRID
      CUTOFF 250             # plane-wave cutoff for the charge density [Rydbergs]
    &END MGRID  
    &SCF                     
      EPS_SCF 1.0E-6         # convergence threshold for total energy
    &END SCF
    &XC                      # parameters for exchange-correlation functional
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
      &XC_GRID               # some tricks to speed up the calculation of the xc potential
        XC_DERIV       SPLINE2_smooth
        XC_SMOOTH_RHO  NN10
      &END XC_GRID
    &END XC
  &END DFT
  &SUBSYS
    &CELL                    # box containing the molecule: 15x15x15 Angstroms
      ABC [angstrom] 15 15 15
    &END CELL
    &COORD                   # coordinates of the atoms in the box [Angstroms]
      O  0 0 0
      H  0.7 0.7 0
      H -0.7 0.7 0
    &END COORD
    &KIND H                  # basis sets and pseudo-potentials for atomic species
      BASIS_SET TZVP-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND O
      BASIS_SET TZVP-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL