&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT H2O-bloechl-nonortho
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 1
    TEMPERATURE 300.0
    TIMESTEP 0.1
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_SET
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 200
    &END MGRID
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER MULTIPOLE
      &MULTIPOLE
        EWALD_PRECISION 0.0001
        RCUT 3.0
      &END MULTIPOLE
    &END POISSON
    &QS
      EPS_DEFAULT 1.0E-8
    &END QS
    &SCF
      EPS_SCF 1.0E-4
      SCF_GUESS ATOMIC
    &END SCF
    &XC
      &XC_FUNCTIONAL Pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 8.0 8.0 8.0
      ALPHA_BETA_GAMMA 90.0 90.0 70.0
      PERIODIC NONE
    &END CELL
    &COORD
      O   4.000000    4.000000    4.000000
      H   4.000000    3.250000    4.520000
      H   4.000000    4.750000    4.520000
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
