&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
    POTENTIAL_FILE_NAME GTH_POTENTIALS

    CHARGE 0
    MULTIPLICITY 1
    SURFACE_DIPOLE_CORRECTION  T
    SURF_DIP_DIR  X
    SURF_DIP_POS     20.000
    SURF_DIP_SWITCH  T
    CORE_CORR_DIP  F

    &MGRID
       NGRIDS 5
       CUTOFF [Ry] 300
       REL_CUTOFF [Ry] 40
    &END

    &QS
       METHOD GPW
       EPS_DEFAULT 1.0E-8
    &END

    &POISSON
       PERIODIC XYZ
    &END

    &SCF
      SCF_GUESS ATOMIC
      MAX_SCF 100
      EPS_SCF 1.0E-4
      ADDED_MOS 10
      &DIAGONALIZATION
        ALGORITHM STANDARD
      &END
      &MIXING
        METHOD BROYDEN_MIXING
        ALPHA   0.69
        BETA    1.55
        NBROYDEN  13
      &END
      &SMEAR
        METHOD ENERGY_WINDOW
        WINDOW_SIZE 0.0037
      &END
      &OUTER_SCF ! repeat the inner SCF cycle 10 times
        MAX_SCF 10
        EPS_SCF 1.0E-4 ! must match the above
      &END
      &PRINT
        &RESTART OFF
        &END RESTART
        &RESTART_HISTORY OFF
        &END RESTART_HISTORY
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL
         &PBE
         &END
      &END XC_FUNCTIONAL
    &END XC
    &LOCALIZE  T
      MAX_ITER  200
      OUT_ITER_EACH  100
      EPS_LOCALIZATION     94.0
      METHOD  GAPO
      CPO_GUESS  ATOMIC
      CPO_GUESS_SPACE  WAN
      CG_PO  T
      NEXTRA  2
      STATES  MIXED
      &PRINT
        &WANNIER_CUBES  OFF
        &END WANNIER_CUBES
        &WANNIER_CENTERS  ON
          FILENAME =wannier.xyz
          IONS+CENTERS  T
          FORMAT  XMOL
          &EACH
            QS_SCF  50
          &END EACH
        &END WANNIER_CENTERS
        &WANNIER_SPREADS  OFF
        &END WANNIER_SPREADS
      &END PRINT
    &END LOCALIZE
  &END DFT

  &SUBSYS
    &CELL
      ABC [angstrom] 30.000 5.222 6.031
      PERIODIC XYZ
    &END CELL

    &TOPOLOGY
      COORD_FILE_NAME ./pos_4Au_H2O_4Ne.xyz
      COORD_FILE_FORMAT XYZ
      &CENTER_COORDINATES FALSE
      &END
    &END

    &KIND O
      ELEMENT O
      BASIS_SET DZVP-GTH-q6
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND H
      ELEMENT H
      BASIS_SET DZVP-GTH-q1
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND Au
      ELEMENT Au
      BASIS_SET TZ-GTH
      POTENTIAL GTH-PBE-q11
    &END KIND
    &KIND Ne
      ELEMENT Ne
      BASIS_SET DZVP-GTH-q8
      POTENTIAL GTH-PBE-q8
    &END KIND

  &END SUBSYS

&END FORCE_EVAL
