&GLOBAL
  PROJECT H2_dist_0.9_pao
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &LS_SCF
      EPS_SCF 1.0E-8
      EXTRAPOLATION_ORDER 1
      MAX_SCF 25
      PURIFICATION_METHOD TRS4
      REPORT_ALL_SPARSITIES OFF
      S_PRECONDITIONER NONE
      &PAO
        EPS_PAO 1.0E-5
        LINPOT_INITGUESS_DELTA 0.1
        LINPOT_PRECONDITION_DELTA 0.01
        LINPOT_REGULARIZATION_DELTA 1E-6
        LINPOT_REGULARIZATION_STRENGTH 1E-3
        MAX_PAO 500
        MIXING 1.0
        PARAMETERIZATION ROTINV
        PRECONDITION YES
        REGULARIZATION 1.0E-3
        &LINE_SEARCH
          METHOD ADAPT
        &END LINE_SEARCH
        &PRINT
          &RESTART ON
          &END RESTART
        &END PRINT
      &END PAO
    &END LS_SCF
    &POISSON
      PERIODIC NONE
      PSOLVER MT
    &END POISSON
    &QS
      LS_SCF
    &END QS
    &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       0.9   0.0   0.0
      H       0.0   0.0   0.0
    &END COORD
    &KIND H
      BASIS_SET DZVP-MOLOPT-GTH
      PAO_BASIS_SIZE 1
      POTENTIAL GTH-PBE
      &PAO_POTENTIAL
        MAXL 0
      &END PAO_POTENTIAL
    &END KIND
    &TOPOLOGY
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
