@SET a             5.50
@SET b             ${a}
@SET c             ${a}

@SET na            5
@SET nb            5
@SET nc            5

@SET ngp_a         8
@SET ngp_b         8
@SET ngp_c         8

&GLOBAL
 PROJECT cell_opt_constraint_none
 PRINT_LEVEL low
 RUN_TYPE cell_opt
&END GLOBAL

&MOTION
 &CELL_OPT
  EXTERNAL_PRESSURE [bar] 1.0
  CONSTRAINT none
  KEEP_ANGLES no
  KEEP_SYMMETRY no
  MAX_DR 0.001
  MAX_FORCE 0.0001
  MAX_ITER 200
  OPTIMIZER LBFGS
  PRESSURE_TOLERANCE [bar] 1.0E6 # Disable this convergence check
  RMS_DR 0.0003
  RMS_FORCE 0.00003
  TYPE direct_cell_opt
 &END CELL_OPT
 &PRINT
  &CELL on
   &EACH
    MD 1
   &END EACH
  &END CELL
  &RESTART on
   ADD_LAST NUMERIC
   BACKUP_COPIES 0
   &EACH
    MD 1000
   &END EACH
  &END RESTART
  &RESTART_HISTORY off
  &END RESTART_HISTORY
  &STRESS off
   &EACH
    MD 1
   &END EACH
  &END STRESS
  &STRUCTURE_DATA
   POSITION 1..12
   POSITION_SCALED 1..12
  &END STRUCTURE_DATA
  &TRAJECTORY
   FORMAT xyz
   &EACH
    GEO_OPT 1
    MD 1
   &END EACH
  &END TRAJECTORY
  &VELOCITIES off
   &EACH
    MD 1
   &END EACH
  &END VELOCITIES
 &END PRINT
&END MOTION

&FORCE_EVAL
 METHOD Fist
 STRESS_TENSOR analytical
 &MM
  &FORCEFIELD # Morelon
   &CHARGE
    ATOM U
    CHARGE +3.227252
   &END CHARGE
   &CHARGE
    ATOM O
    CHARGE -1.613626
   &END CHARGE
   &NONBONDED
    &BUCK4RANGES
     ATOMS O O
     A [eV] 11272.6
     B [angstrom^-1] 1/0.1363
     C [eV*angstrom^6] 134.0
     R1 [angstrom] 1.2
     R2 [angstrom] 2.1
     R3 [angstrom] 2.6
     # POLY1 [eV] 479.955320080974 -726.31182326300658189600 437.46708714153984869883 -130.69424768757823118006 19.32441467525360647073 -1.13054550680921504060
     # POLY2 [eV] 42.891690970163 -29.36749918557121222274 6.46231710894909716023 -0.46402483936962076198
     RCUT [angstrom] 10.4
    &END BUCK4RANGES
    &WILLIAMS
     ATOMS O U
     A [eV] 566.498
     B [angstrom^-1] 1/0.42056
     C [eV*angstrom^6] 0.0
     RCUT [angstrom] 10.4
    &END WILLIAMS
    &WILLIAMS
     ATOMS U U
     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 ${na}*${ngp_a} ${nb}*${ngp_b} ${nc}*${ngp_c}
    &RS_GRID
     DISTRIBUTION_TYPE automatic
    &END RS_GRID
   &END EWALD
  &END POISSON
  &PRINT
   &FF_INFO off
    SPLINE_DATA
    SPLINE_INFO
   &END FF_INFO
  &END PRINT
 &END MM
 &PRINT
  &FORCES off
  &END FORCES
  &GRID_INFORMATION off
  &END GRID_INFORMATION
  &PROGRAM_RUN_INFO
   &EACH
    CELL_OPT 1
    GEO_OPT 1
   &END EACH
  &END PROGRAM_RUN_INFO
  &STRESS_TENSOR
   &EACH
    GEO_OPT 1
   &END EACH
  &END STRESS_TENSOR
 &END PRINT
 &SUBSYS
  &CELL
   ABC ${a} ${b} ${c}
   MULTIPLE_UNIT_CELL ${na} ${nb} ${nc}
  &END CELL
  &COORD
   SCALED
   U       0           0           0         UO2  1
   U       0           1/2         1/2       UO2  1
   U       1/2         0           1/2       UO2  1
   U       1/2         1/2         0         UO2  1
   O       1/4         1/4         1/4       UO2  1
   O       1/4         1/4         3/4       UO2  1
   O       1/4         3/4         1/4       UO2  1
   O       3/4         1/4         1/4       UO2  1
   O       1/4         3/4         3/4       UO2  1
   O       3/4         1/4         3/4       UO2  1
   O       3/4         3/4         1/4       UO2  1
   O       3/4         3/4         3/4       UO2  1
  &END COORD
  &PRINT
   &ATOMIC_COORDINATES on
   &END ATOMIC_COORDINATES
   &CELL on
   &END CELL
   &KINDS on
   &END KINDS
   &MOLECULES off
   &END MOLECULES
   &SYMMETRY off
   &END SYMMETRY
  &END PRINT
  &TOPOLOGY
   CONNECTIVITY user
   DISABLE_EXCLUSION_LISTS
   MULTIPLE_UNIT_CELL ${na} ${nb} ${nc}
   PARA_RES off
  &END TOPOLOGY
 &END SUBSYS
&END FORCE_EVAL
