&GLOBAL
 FLUSH_SHOULD_FLUSH
 PRINT_LEVEL low
 PROJECT cs_cell_opt_bfgs_geo_opt_lbfgs
 RUN_TYPE cell_opt
 WALLTIME 600
&END GLOBAL

&MOTION
 &CELL_OPT
  EXTERNAL_PRESSURE [bar] 0.0
  KEEP_ANGLES no
  MAX_DR 0.001
  MAX_FORCE 0.0001
  MAX_ITER 200
  OPTIMIZER BFGS
  PRESSURE_TOLERANCE [bar] 1.0
  RMS_DR 0.0003
  RMS_FORCE 0.00003
  TYPE geo_opt
  &BFGS
   USE_MODEL_HESSIAN no
   USE_RAT_FUN_OPT no
  &END BFGS
  &PRINT
   &CELL
    &EACH
     GEO_OPT 1
     MD 1
    &END EACH
   &END CELL
  &END PRINT
 &END CELL_OPT
 &GEO_OPT
  OPTIMIZER LBFGS
  MAX_ITER  200
  MAX_DR    0.001
  RMS_DR    0.0003
  MAX_FORCE 0.0001
  RMS_FORCE 0.00003
  &LBFGS
   MAX_H_RANK 30
  &END LBFGS
 &END GEO_OPT
 &PRINT
  &CELL off
   &EACH
    MD 1
   &END EACH
  &END CELL
  &RESTART off
   ADD_LAST NUMERIC
   BACKUP_COPIES 0
   &EACH
    MD 10
   &END EACH
  &END RESTART
  &RESTART_HISTORY off
  &END RESTART_HISTORY
  &STRESS
   &EACH
    GEO_OPT 0
    MD 1
   &END EACH
  &END STRESS
  &TRAJECTORY
   &EACH
    GEO_OPT 0
    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
   &CHARGE
    ATOM Cr
    CHARGE +3.0
   &END CHARGE
   &SHELL O
    CORE_CHARGE  +0.08
    SHELL_CHARGE -2.08
    MASS_FRACTION 0.1
    SPRING [eV*angstrom^-2] 6.3
    MAX_DISTANCE [angstrom] 0.5
   &END SHELL
   &NONBONDED
    &WILLIAMS
     ATOMS O O
     A [eV] 9547.96
     B [angstrom^-1] 1/0.21916
     C [eV*angstrom^6] 32.0
     RCUT [angstrom] 10.4
    &END WILLIAMS
    &WILLIAMS
     ATOMS O Cr
     A [eV] 1204.18
     B [angstrom^-1] 1/0.3165
     C [eV*angstrom^6] 0.0
     RCUT [angstrom] 10.4
    &END WILLIAMS
    &WILLIAMS
     ATOMS Cr Cr
     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 32 32 32
    &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
  &END GRID_INFORMATION
  &PROGRAM_RUN_INFO
   &EACH
    GEO_OPT 1
   &END EACH
  &END PROGRAM_RUN_INFO
  &STRESS_TENSOR
   &EACH
    GEO_OPT 1
   &END EACH
  &END STRESS_TENSOR
 &END PRINT
 &SUBSYS
  &CELL
   A      4.95100000     0.00000000     0.00000000
   B      2.47550000     4.28769177     0.00000000
   C      0.00000000     0.00000000    13.56560000
  &END CELL
  &COORD
   SCALED
   Cr      0.000000    0.000000    0.152340  Cr2O3  1
   Cr      0.000000    0.000000    0.347660  Cr2O3  1
   Cr      0.000000    0.000000    0.652340  Cr2O3  1
   Cr      0.000000    0.000000    0.847660  Cr2O3  1
   Cr      0.333333    0.333333    0.014327  Cr2O3  1
   Cr      0.333333    0.333333    0.319007  Cr2O3  1
   Cr      0.333333    0.333333    0.514327  Cr2O3  1
   Cr      0.333333    0.333333    0.819007  Cr2O3  1
   Cr      0.666667    0.666667    0.180993  Cr2O3  1
   Cr      0.666667    0.666667    0.485673  Cr2O3  1
   Cr      0.666667    0.666667    0.680993  Cr2O3  1
   Cr      0.666667    0.666667    0.985673  Cr2O3  1
   O       0.305100    0.000000    0.083333  Cr2O3  1
   O       0.000000    0.694900    0.083333  Cr2O3  1
   O       0.694900    0.305100    0.083333  Cr2O3  1
   O       0.000000    0.305100    0.250000  Cr2O3  1
   O       0.694900    0.000000    0.250000  Cr2O3  1
   O       0.305100    0.694900    0.250000  Cr2O3  1
   O       0.305100    0.000000    0.416667  Cr2O3  1
   O       0.000000    0.694900    0.416667  Cr2O3  1
   O       0.694900    0.305100    0.416667  Cr2O3  1
   O       0.000000    0.305100    0.583333  Cr2O3  1
   O       0.694900    0.000000    0.583333  Cr2O3  1
   O       0.305100    0.694900    0.583333  Cr2O3  1
   O       0.305100    0.000000    0.750000  Cr2O3  1
   O       0.000000    0.694900    0.750000  Cr2O3  1
   O       0.694900    0.305100    0.750000  Cr2O3  1
   O       0.000000    0.305100    0.916667  Cr2O3  1
   O       0.694900    0.000000    0.916667  Cr2O3  1
   O       0.305100    0.694900    0.916667  Cr2O3  1
  &END COORD
  &PRINT
   &CELL
   &END CELL
   &KINDS
   &END KINDS
   &MOLECULES OFF
   &END MOLECULES
   &SYMMETRY
   &END SYMMETRY
  &END PRINT
  &TOPOLOGY
   CONNECTIVITY off
  &END TOPOLOGY
 &END SUBSYS
&END FORCE_EVAL
