&GLOBAL
 PROJECT_NAME zro
 PRINT_LEVEL medium
 RUN_TYPE CELL_OPT
&END GLOBAL
&MOTION
  &CELL_OPT
    OPTIMIZER CG
    MAX_ITER 1
    KEEP_ANGLES T
    KEEP_SYMMETRY T
    KEEP_SPACE_GROUP T
    EPS_SYMMETRY 1e-4
  &END CELL_OPT
&END MOTION
&FORCE_EVAL
 METHOD FIST
 STRESS_TENSOR ANALYTICAL
 &MM
  &FORCEFIELD
   &SHELL O
    CORE_CHARGE  +0.077
    SHELL_CHARGE -2.077
    MASS_FRACTION 0.1
    SPRING [eV*angstrom^-2] 27.29
    MAX_DISTANCE [angstrom] 0.5
   &END SHELL
   &SHELL Zr
    CORE_CHARGE  +2.65
    SHELL_CHARGE +1.35
    MASS_FRACTION 0.01
    SPRING [eV*angstrom^-2] 169.617
    MAX_DISTANCE [angstrom] 0.5
   &END SHELL
   &NONBONDED
    &WILLIAMS
     ATOMS O O
     A [eV] 22764.30
     B [angstrom^-1] 1/0.1490
     C [eV*angstrom^6] 27.890
     RCUT [angstrom] 10.4
    &END WILLIAMS
    &WILLIAMS
     ATOMS O Zr
     A [eV] 985.869
     B [angstrom^-1] 1/0.3760
     C [eV*angstrom^6] 0.0
     RCUT [angstrom] 10.4
    &END WILLIAMS
    &WILLIAMS
     ATOMS Zr Zr
     A [eV] 0.0
     B [angstrom^-1] 0.0
     C [eV*angstrom^6] 0.0
     RCUT [angstrom] 10.4
    &END WILLIAMS
   &END NONBONDED
   &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
    EWALD_TYPE spme
    ALPHA [angstrom^-1] 0.35
    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
   SYMMETRY MONOCLINIC
   PERIODIC  XYZ
   MULTIPLE_UNIT_CELL  1 1 1
  &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
   NUMBER_OF_ATOMS  12
   MULTIPLE_UNIT_CELL  1 1 1
   CONN_FILE_FORMAT OFF
   DISABLE_EXCLUSION_LISTS T
   PARA_RES OFF
  &END TOPOLOGY
 &END SUBSYS
&END FORCE_EVAL
