&GLOBAL
  PRINT_LEVEL medium
  PROJECT_NAME zro_print_atoms
  RUN_TYPE CELL_OPT
&END GLOBAL

&MOTION
  &CELL_OPT
    EPS_SYMMETRY 1.e-4
    KEEP_ANGLES T
    KEEP_SPACE_GROUP T
    KEEP_SYMMETRY T
    MAX_ITER 1
    OPTIMIZER BFGS
    SPGR_PRINT_ATOMS
  &END CELL_OPT
&END MOTION

&FORCE_EVAL
  METHOD FIST
  STRESS_TENSOR ANALYTICAL
  &MM
    &FORCEFIELD
      &NONBONDED
        &WILLIAMS
          A [eV] 22764.30
          ATOMS O O
          B [angstrom^-1] 1/0.1490
          C [eV*angstrom^6] 27.890
          RCUT [angstrom] 10.4
        &END WILLIAMS
        &WILLIAMS
          A [eV] 985.869
          ATOMS O Zr
          B [angstrom^-1] 1/0.3760
          C [eV*angstrom^6] 0.0
          RCUT [angstrom] 10.4
        &END WILLIAMS
        &WILLIAMS
          A [eV] 0.0
          ATOMS Zr Zr
          B [angstrom^-1] 0.0
          C [eV*angstrom^6] 0.0
          RCUT [angstrom] 10.4
        &END WILLIAMS
      &END NONBONDED
      &SHELL O
        CORE_CHARGE +0.077
        MASS_FRACTION 0.1
        MAX_DISTANCE [angstrom] 0.5
        SHELL_CHARGE -2.077
        SPRING [eV*angstrom^-2] 27.29
      &END SHELL
      &SHELL Zr
        CORE_CHARGE +2.65
        MASS_FRACTION 0.01
        MAX_DISTANCE [angstrom] 0.5
        SHELL_CHARGE +1.35
        SPRING [eV*angstrom^-2] 169.617
      &END SHELL
      &SPLINE
        EMAX_ACCURACY [hartree] 0.02
        EMAX_SPLINE [hartree] 1.0E4
        EPS_SPLINE [hartree] 1.0E-7
        R0_NB [angstrom] 0.1
      &END SPLINE
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA [angstrom^-1] 0.35
        EWALD_TYPE spme
        GMAX 8 8 8
        &RS_GRID
          DISTRIBUTION_TYPE automatic
        &END RS_GRID
      &END EWALD
    &END POISSON
  &END MM
  &PRINT
    &STRESS_TENSOR ON
    &END STRESS_TENSOR
  &END PRINT
  &SUBSYS
    &CELL
      A 5.1690000000 0.0000000000 0.0000000000
      B 0.0000000000 5.2320000000 0.0000000000
      C -0.8585260429 0.0000000000 5.2715475938
      MULTIPLE_UNIT_CELL 1 1 1
      PERIODIC XYZ
      SYMMETRY MONOCLINIC
    &END CELL
    &COORD
      SCALED T
      Zr      0.275800    0.040400    0.208900  ZrO2  1
      Zr      0.275800    0.459600    0.708900  ZrO2  1
      Zr      0.724200    0.540400    0.291100  ZrO2  1
      Zr      0.724200    0.959600    0.791100  ZrO2  1
      O       0.069000    0.342000    0.345000  ZrO2  1
      O       0.069000    0.158000    0.845000  ZrO2  1
      O       0.931000    0.842000    0.155000  ZrO2  1
      O       0.931000    0.658000    0.655000  ZrO2  1
      O       0.451000    0.758000    0.479000  ZrO2  1
      O       0.451000    0.742000    0.979000  ZrO2  1
      O       0.549000    0.258000    0.021000  ZrO2  1
      O       0.549000    0.242000    0.521000  ZrO2  1
    &END COORD
    &TOPOLOGY
      CONN_FILE_FORMAT OFF
      DISABLE_EXCLUSION_LISTS T
      MULTIPLE_UNIT_CELL 1 1 1
      NUMBER_OF_ATOMS 12
      PARA_RES OFF
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
