&GLOBAL
  FLUSH_SHOULD_FLUSH
  PRINT_LEVEL MEDIUM
  PROJECT cu2cl6_m1_std
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    CHARGE -2
    LSD
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      CUTOFF 100
      NGRIDS 4
    &END MGRID
    &QS
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 2
      METHOD GPW
    &END QS
    &SCF
      EPS_SCF 1.0e-3
      IGNORE_CONVERGENCE_FAILURE
      MAX_SCF 5
      SCF_GUESS ATOMIC
      &OT
        ENERGY_GAP 0.001
        PRECONDITIONER FULL_ALL
      &END OT
      &OUTER_SCF
        EPS_SCF 1.0E-3
        MAX_SCF 1
      &END OUTER_SCF
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &PRINT
    &FORCES ON
    &END FORCES
  &END PRINT
  &SUBSYS
    &CELL
      ABC 8 8 8
    &END CELL
    &KIND Cu1
      BASIS_SET DZVP-MOLOPT-SR-GTH
      ELEMENT Cu
      POTENTIAL GTH-BLYP-q11
    &END KIND
    &KIND Cu2
      BASIS_SET DZVP-MOLOPT-SR-GTH
      ELEMENT Cu
      POTENTIAL GTH-BLYP-q11
    &END KIND
    &KIND Cl
      BASIS_SET DZVP-MOLOPT-GTH
      GPW_TYPE
      POTENTIAL GTH-BLYP-q7
    &END KIND
    &TOPOLOGY
      CONNECTIVITY OFF
      COORDINATE XYZ
      COORD_FILE_NAME ../sample_xyz/Cu2Cl6_45.xyz
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
