&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT H2O_stress
  RUN_TYPE ENERGY_FORCE
  &TIMINGS
    THRESHOLD 0.01
  &END TIMINGS
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR ANALYTICAL
  &DFT
    BASIS_SET_FILE_NAME HFX_BASIS
    BASIS_SET_FILE_NAME BASIS_ADMM
    POTENTIAL_FILE_NAME POTENTIAL
    SORT_BASIS EXP
    &AUXILIARY_DENSITY_MATRIX_METHOD
      ADMM_PURIFICATION_METHOD NONE
      EXCH_CORRECTION_FUNC PBEX
    &END AUXILIARY_DENSITY_MATRIX_METHOD
    &MGRID
      CUTOFF 100
      REL_CUTOFF 30
    &END MGRID
    &QS
      METHOD GPW
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      MAX_SCF 100
      SCF_GUESS RESTART
      &OT
        MINIMIZER DIIS
        PRECONDITIONER FULL_ALL
      &END OT
    &END SCF
    &XC
      # Not a very useful functional, just for testing
      2ND_DERIV_ANALYTICAL FALSE
      &XC_FUNCTIONAL PBE
        &PBE
          SCALE_X 0.55
        &END PBE
      &END XC_FUNCTIONAL
      &HF
        FRACTION 0.45
        &INTERACTION_POTENTIAL
          CUTOFF_RADIUS 2.0
          POTENTIAL_TYPE TRUNCATED
        &END INTERACTION_POTENTIAL
        &SCREENING
          EPS_SCHWARZ 1.0E-8
          SCREEN_ON_INITIAL_P FALSE
        &END SCREENING
      &END HF
      &WF_CORRELATION
        &INTEGRALS
          ERI_METHOD GPW
          &WFC_GPW
            CUTOFF 80
            REL_CUTOFF 25
          &END WFC_GPW
        &END INTEGRALS
        &LOW_SCALING
          MEMORY_CUT 2
        &END LOW_SCALING
        &RI
          &RI_METRIC
            POTENTIAL_TYPE IDENTITY
          &END RI_METRIC
        &END RI
        &RI_RPA
          QUADRATURE_POINTS 3
        &END RI_RPA
      &END WF_CORRELATION
    &END XC
  &END DFT
  &PRINT
    &STRESS_TENSOR
    &END STRESS_TENSOR
  &END PRINT
  &SUBSYS
    &CELL
      ABC [angstrom] 4.500 4.500 4.500
    &END CELL
    &KIND H
      BASIS_SET DZVP-GTH
      BASIS_SET AUX_FIT FIT3
      BASIS_SET RI_AUX RI_DZVP-GTH
      POTENTIAL GTH-HF-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH
      BASIS_SET AUX_FIT FIT3
      BASIS_SET RI_AUX RI_DZVP-GTH
      POTENTIAL GTH-HF-q6
    &END KIND
    &TOPOLOGY
      COORD_FILE_FORMAT xyz
      COORD_FILE_NAME H2O_gas.xyz
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
