&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &QS
      METHOD PM6
      &SE
      &END
    &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
    &END
    &TOPOLOGY
      CONNECTIVITY OFF
    &END
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT c_17_aPa
  RUN_TYPE ENERGY
&END GLOBAL
