# Global settings
&GLOBAL
  ECHO_INPUT .false.
  PRINT_LEVEL low
  PROGRAM_NAME cp2k
  PROJECT_NAME helium-pbe-4A
  RUN_TYPE energy
  SAVE_MEM .true.
  SEED 50801
  WALLTIME 01:00:00
  &TIMINGS
    THRESHOLD 1.0e-3
  &END
&END GLOBAL
# Energy & forces calculation
&FORCE_EVAL
  # Electronic structure
  METHOD qs
  STRESS_TENSOR none
  # DFT settings
  &DFT
    # Basis set & pseudopotentials
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    # Charge & multiplicity
    CHARGE 1
    MULTIPLICITY 2
    SPIN_POLARIZED .true.
    # Realspace multi-grids
    &MGRID
      CUTOFF 300.0
      REL_CUTOFF 50.0
    &END MGRID
    # QuickStep solver setting
    &QS
      EPS_DEFAULT 1.0E-10
      EXTRAPOLATION ps
      EXTRAPOLATION_ORDER 3
      METHOD GAPW
    &END QS
    # SCF procedure
    &SCF
      MAX_SCF 25
      SCF_GUESS atomic
      EPS_SCF 1.0E-5
      ADDED_MOS 2
      LSHIFT 0.01
      &DIAGONALIZATION on
        ALGORITHM standard
      &END DIAGONALIZATION
      &MIXING
        METHOD direct_p_mixing
        ALPHA 0.8
      &END MIXING
      &PRINT
        &RESTART off
        &END
      &END
    &END SCF
    # Exchange-correlation functional
    &XC
      &XC_FUNCTIONAL pbe
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  # Electronic coupling
  &PROPERTIES
    &ET_COUPLING
      # POD method
      &PROJECTION
        # Donor
        &BLOCK
          ATOMS 1
          NELECTRON 1
        &END BLOCK
        # Acceptor
        &BLOCK
          ATOMS 2
          NELECTRON 1
        &END BLOCK
      &END PROJECTION
    &END ET_COUPLING
  &END PROPERTIES
  # System description
  &SUBSYS
    # Cell vectors [A]
    &CELL
      ABC 8.000 8.000 10.000
      ALPHA_BETA_GAMMA 90.0 90.0 90.0
      PERIODIC xyz
    &END CELL
    # Coordinates [A]
    &COORD
      He     4.000000     4.000000     3.000000
      He     4.000000     4.000000     7.000000
    &END COORD
    # Atomic types
    &KIND He
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PBE
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
