&GLOBAL
  PROJECT c_17_aPa
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &QS
      METHOD PM6
      &SE
      &END SE
    &END QS
    &SCF
      MAX_SCF 0
    &END SCF
  &END DFT
  &SUBSYS
    &CELL
      #Pa & I4/mmm-D_{4h}^{17} #139 & tI2 & A_a & Pearson (Alloys) 562
      A 3.92500000 0.00000000 0.00000000
      B 0.00000000 3.92500000 0.00000000
      C 1.96250000 1.96250000 1.61900000
    &END CELL
    &COORD
      SCALED
      #replace Pa by Ti
      Ti  0.00000000  0.00000000  0.00000000     0.00000000  0.00000000  0.00000000
    &END COORD
    &PRINT
      &SYMMETRY
        CHECK_SYMMETRY 4/mmm
      &END SYMMETRY
    &END PRINT
    &TOPOLOGY
      CONNECTIVITY OFF
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
