&GLOBAL
  PROJECT run
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_SET
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    CHARGE 0
    CORE_CORR_DIP F
    MULTIPLICITY 1
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    SURFACE_DIPOLE_CORRECTION T
    SURF_DIP_DIR X
    SURF_DIP_POS 20.000
    SURF_DIP_SWITCH T
    &LOCALIZE T
      CG_PO T
      CPO_GUESS ATOMIC
      CPO_GUESS_SPACE WAN
      EPS_LOCALIZATION 94.0
      MAX_ITER 200
      METHOD GAPO
      NEXTRA 2
      OUT_ITER_EACH 100
      STATES MIXED
      &PRINT
        &WANNIER_CENTERS ON
          FILENAME =wannier.xyz
          FORMAT XMOL
          IONS+CENTERS T
          &EACH
            QS_SCF 50
          &END EACH
        &END WANNIER_CENTERS
        &WANNIER_CUBES OFF
        &END WANNIER_CUBES
        &WANNIER_SPREADS OFF
        &END WANNIER_SPREADS
      &END PRINT
    &END LOCALIZE
    &MGRID
      CUTOFF [Ry] 300
      NGRIDS 5
      REL_CUTOFF [Ry] 40
    &END MGRID
    &POISSON
      PERIODIC XYZ
    &END POISSON
    &QS
      EPS_DEFAULT 1.0E-8
      METHOD GPW
    &END QS
    &SCF
      ADDED_MOS 10
      EPS_SCF 1.0E-4
      MAX_SCF 100
      SCF_GUESS ATOMIC
      &DIAGONALIZATION
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING
        ALPHA 0.69
        BETA 1.55
        METHOD BROYDEN_MIXING
        NBROYDEN 13
      &END MIXING
      &OUTER_SCF  ! repeat the inner SCF cycle 10 times
        EPS_SCF 1.0E-4  ! must match the above
        MAX_SCF 10
      &END OUTER_SCF
      &PRINT
        &RESTART OFF
        &END RESTART
        &RESTART_HISTORY OFF
        &END RESTART_HISTORY
      &END PRINT
      &SMEAR
        METHOD ENERGY_WINDOW
        WINDOW_SIZE 0.0037
      &END SMEAR
    &END SCF
    &XC
      &XC_FUNCTIONAL
        &PBE
        &END PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC [angstrom] 30.000 5.222 6.031
      PERIODIC XYZ
    &END CELL
    &KIND O
      BASIS_SET DZVP-GTH-q6
      ELEMENT O
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND H
      BASIS_SET DZVP-GTH-q1
      ELEMENT H
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND Au
      BASIS_SET TZ-GTH
      ELEMENT Au
      POTENTIAL GTH-PBE-q11
    &END KIND
    &KIND Ne
      BASIS_SET DZVP-GTH-q8
      ELEMENT Ne
      POTENTIAL GTH-PBE-q8
    &END KIND
    &TOPOLOGY
      COORD_FILE_FORMAT XYZ
      COORD_FILE_NAME ./pos_4Au_H2O_4Ne.xyz
      &CENTER_COORDINATES FALSE
      &END CENTER_COORDINATES
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
