&GLOBAL
  PRINT_LEVEL LOW
  PROJECT Ru_geo
  RUN_TYPE GEO_OPT
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &KPOINTS
      SCHEME MONKHORST-PACK 3 3 3
    &END KPOINTS
    &POISSON
      &EWALD
        ALPHA [bohr^-1] 1.0
        EWALD_TYPE SPME
      &END EWALD
    &END POISSON
    &PRINT
      &DOS
        DELTA_E 0.01
        NLUMO -1
        &PDOS
        &END PDOS
      &END DOS
      &MULLIKEN
        COMMON_ITERATION_LEVELS 10
        FILENAME=MULLIKEN
        &EACH
          MD 1
        &END EACH
      &END MULLIKEN
    &END PRINT
    &QS
      METHOD xTB
      &XTB
        DO_EWALD T
      &END XTB
    &END QS
    &SCF
      ADDED_MOS 400
      EPS_SCF 1.0E-7
      MAX_SCF 1000
      SCF_GUESS MOPAC
      &DIAGONALIZATION
        ALGORITHM STANDARD
        EPS_ADAPT 0.01
      &END DIAGONALIZATION
      &MIXING
        ALPHA 0.4
        METHOD BROYDEN_MIXING
        NBROYDEN 8
      &END MIXING
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
      &SMEAR ON
        ELECTRONIC_TEMPERATURE [K] 300
        METHOD FERMI_DIRAC
      &END SMEAR
    &END SCF
  &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 COORD
  &END SUBSYS
&END FORCE_EVAL
