&FORCE_EVAL
  METHOD Quickstep
  &DFT
  &PRINT
    &E_DENSITY_CUBE
    &END E_DENSITY_CUBE
  &END
    BASIS_SET_FILE_NAME ./BR
    POTENTIAL_FILE_NAME ./GR
    &QS
      EPS_DEFAULT 1.0E-10
      METHOD GPW
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 3
    &END QS
    &MGRID
      CUTOFF 400
      NGRIDS 5
    &END
    &SCF
      MAX_SCF 20
      SCF_GUESS RESTART
      EPS_SCF 1.0E-5
      &OT
        PRECONDITIONER  FULL_SINGLE_INVERSE
        MINIMIZER  CG
      &END
      &OUTER_SCF
        MAX_SCF 50
        EPS_SCF 1.0E-5
      &END
      &PRINT
        &RESTART
          &EACH
            GEO_OPT 2
          &END
          ADD_LAST NUMERIC
          FILENAME RESTART
        &END
        &RESTART_HISTORY OFF
        &END
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
A [angstrom] 14.08557 0 0
B [angstrom] 0 12.1985 0
C [angstrom] 0.000000      0.000000    15.0
    &END CELL
    &TOPOLOGY
     COORD_FILE_NAME ./S_M.opt.xyz
     COORDINATE xyz
    &END
    &KIND Pd
      BASIS_SET DZVP-MOLOPT-SR-GTH-q18
      POTENTIAL GTH-PBE-q18
    &END KIND
    &KIND Ga
      BASIS_SET DZVP-MOLOPT-SR-GTH-q13
      POTENTIAL GTH-PBE-q13
    &END KIND
    &KIND C
      BASIS_SET TZV2P-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND H
      BASIS_SET TZV2P-MOLOPT-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PRINT_LEVEL LOW
  PROJECT S_M
  RUN_TYPE ENERGY
&END GLOBAL