&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &QS
      LS_SCF
    &END QS
    &POISSON
      PERIODIC NONE
      PSOLVER  MT
    &END POISSON
    &LS_SCF
      MAX_SCF     25
      EPS_SCF     1.0E-8
      S_PRECONDITIONER  NONE
      REPORT_ALL_SPARSITIES OFF
      PURIFICATION_METHOD TRS4
      EXTRAPOLATION_ORDER  1
      &PAO
        MAX_PAO 500
        EPS_PAO 1.0E-5
        PARAMETERIZATION EQUIVARIANT
        CHECK_UNITARY_TOL 1.0E-10
        &LINE_SEARCH
          METHOD GOLD
        &END LINE_SEARCH
      &END PAO
    &END
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 4.0 4.0 4.0
      PERIODIC NONE
    &END CELL
    &COORD
      H       0.72  0.0   0.0
      H       0.0   0.0   0.0
    &END COORD
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
      PAO_BASIS_SIZE 1
    &END KIND
    &TOPOLOGY
       &CENTER_COORDINATES
       &END
    &END
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2_pao_equi
  RUN_TYPE ENERGY
&END GLOBAL
