&GLOBAL
  PROJECT cu2cl6_m1_clp6cud9
  PRINT_LEVEL MEDIUM
  RUN_TYPE ENERGY
  FLUSH_SHOULD_FLUSH
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &PRINT
    &FORCES ON
    &END
  &END
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    CHARGE -2
    LSD
    &MGRID
      NGRIDS 4
      CUTOFF 100
    &END MGRID
    &QS
      METHOD GPW
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 2
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      MAX_SCF  5
      EPS_SCF 1.0e-3
      &OUTER_SCF
        EPS_SCF 1.0E-3
        MAX_SCF 1
      &END
      &OT
        PRECONDITIONER FULL_ALL
        ENERGY_GAP 0.001
      &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &KIND  Cu1
      ELEMENT Cu
      BASIS_SET  DZVP-MOLOPT-SR-GTH
      POTENTIAL  GTH-BLYP-q11
      &BS
        &ALPHA
          NEL -1   0
          L    0   2
          N    4   3
        &END
        &BETA
          NEL -1  -2
          L    0   2
          N    4   3
        &END
      &END
    &END
    &KIND  Cu2
      ELEMENT Cu
      BASIS_SET  DZVP-MOLOPT-SR-GTH
      POTENTIAL  GTH-BLYP-q11
      &BS
        &ALPHA
          NEL -1  -2
          L    0   2
          N    4   3
        &END
        &BETA
          NEL -1   0
          L    0   2
          N    4   3
        &END
      &END
    &END
    &KIND  Cl
      BASIS_SET  DZVP-MOLOPT-GTH
      POTENTIAL  GTH-BLYP-q7
      &BS
        &ALPHA
          NEL 2
          L   1
          N   3
        &END
        &BETA
          NEL 2
          L   1
          N   3
        &END
      &END
    &END
    &KIND  Cl1
      ELEMENT Cl
      BASIS_SET  DZVP-MOLOPT-GTH
      POTENTIAL  GTH-BLYP-q7
      &BS
        &ALPHA
          NEL 2
          L   1
          N   3
        &END
        &BETA
          NEL 0
          L   1
          N   3
        &END
      &END
    &END
    &KIND  Cl2
      ELEMENT Cl
      BASIS_SET  DZVP-MOLOPT-GTH
      POTENTIAL  GTH-BLYP-q7
      &BS
        &ALPHA
          NEL 0
          L   1
          N   3
        &END
        &BETA
          NEL 2
          L   1
          N   3
        &END
      &END
    &END
    &CELL
      ABC 8 8 8
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME ../sample_xyz/Cu2Cl6_45_b.xyz
      COORDINATE XYZ
      CONNECTIVITY OFF
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
