&GLOBAL
  PRINT_LEVEL LOW
  PROJECT Al2O3
  RUN_TYPE ENERGY_FORCE
&END GLOBAL

&DEBUG
  DX 0.01
&END DEBUG

&MOTION
  &GEO_OPT
    MAX_ITER 1000
    MINIMIZER BFGS
    &BFGS
    &END BFGS
  &END GEO_OPT
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &POISSON
      &EWALD
        ALPHA .5
        EWALD_TYPE ewald
        GMAX 31
        &MULTIPOLES
          MAX_MULTIPOLE_EXPANSION QUADRUPOLE
        &END MULTIPOLES
      &END EWALD
    &END POISSON
    &QS
      METHOD PM6
      &SE
        INTEGRAL_SCREENING KDSO-D
        PERIODIC EWALD
        &COULOMB
          CUTOFF [angstrom] 6.0
          RC_RANGE [angstrom] 0.1
        &END COULOMB
        &LR_CORRECTION
          CUTOFF [angstrom] 3.0
          RC_RANGE [angstrom] 0.1
        &END LR_CORRECTION
        &PRINT
          &EWALD_INFO
          &END EWALD_INFO
        &END PRINT
        &SCREENING
          RC_RANGE [angstrom] 0.1
          RC_TAPER [angstrom] 3.0
        &END SCREENING
      &END SE
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      IGNORE_CONVERGENCE_FAILURE
      MAX_SCF 2
      SCF_GUESS ATOMIC
      &OT
        MINIMIZER DIIS
        N_DIIS 9
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END OT
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF
  &END DFT
  &PRINT
    &FORCES
    &END FORCES
  &END PRINT
  &SUBSYS
    &CELL
      ABC [angstrom] 4.75900 4.75900 12.99100
      ALPHA_BETA_GAMMA [deg] 90.00000 90.00000 120.00000
    &END CELL
    &PRINT
      &CELL
        UNIT angstrom
      &END CELL
      &KINDS
        BASIS_SET
        POTENTIAL
      &END KINDS
      &TOPOLOGY_INFO
        XTL_INFO
      &END TOPOLOGY_INFO
    &END PRINT
    &TOPOLOGY
      CONNECTIVITY OFF
      COORDINATE XTL
      COORD_FILE_NAME ../sample_xtl/al2o3-aloxite.xtl
      &DUMP_PDB
      &END DUMP_PDB
      &DUMP_PSF
      &END DUMP_PSF
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
