&GLOBAL
   PROJECT Ru_geo
   RUN_TYPE GEO_OPT
   PRINT_LEVEL LOW
&END GLOBAL

&FORCE_EVAL
   METHOD Quickstep
   &DFT
      &QS
         METHOD xTB
         &xTB
            DO_EWALD T
         &END XTB
      &END QS
      &POISSON
         &EWALD
            EWALD_TYPE SPME
         &END EWALD
      &END POISSON
      &KPOINTS
         SCHEME  MONKHORST-PACK  3 3 3
      &END KPOINTS

      &SCF
         MAX_SCF 500
         SCF_GUESS MOPAC
         EPS_SCF 1.0E-7
         ADDED_MOS 400
         &DIAGONALIZATION
            ALGORITHM STANDARD
            EPS_ADAPT 0.01
         &END DIAGONALIZATION
         &SMEAR ON
            METHOD FERMI_DIRAC
            ELECTRONIC_TEMPERATURE [K] 300
         &END SMEAR
         &MIXING
            METHOD BROYDEN_MIXING
            ALPHA 0.1
         &END
      &END SCF

      &PRINT
         &MULLIKEN
            FILENAME=mulliken
            COMMON_ITERATION_LEVELS 10
            &EACH
               MD 1
            &END EACH
         &END MULLIKEN
         &PDOS
            NLUMO -1
         &END
      &END PRINT
   &END DFT

   &SUBSYS
      &CELL
         ABC 2.7330 2.7330 4.3140
         ALPHA_BETA_GAMMA 90 90 120
         PERIODIC XYZ
      &END CELL
      &COORD
      Ru   0.9109 1.8221 3.2355
      Ru   1.8221 0.9109 1.0785
      &END
   &END SUBSYS
&END FORCE_EVAL
