# Global settings
&GLOBAL
  ECHO_INPUT .false.
  PRINT_LEVEL low
  PROGRAM_NAME cp2k
  PROJECT_NAME ethylene-pbe-4A
  RUN_TYPE energy
  SAVE_MEM .true.
  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 POTENTIAL
    # Charge & multiplicity
    CHARGE 1
    MULTIPLICITY 2
    SPIN_POLARIZED .true.
    # Realspace multi-grids
    &MGRID
      CUTOFF 250.0
      REL_CUTOFF 50.0
    &END MGRID
    # QuickStep solver setting
    &QS
      EPS_DEFAULT 1.0e-8
      EXTRAPOLATION ps
      EXTRAPOLATION_ORDER 3
    &END QS
    # SCF procedure
    &SCF
      MAX_SCF 15
      SCF_GUESS atomic
      EPS_SCF 1.0e-5
      ADDED_MOS 2
      &DIAGONALIZATION
        ALGORITHM standard
      &END DIAGONALIZATION
      &MIXING
        METHOD direct_p_mixing
        ALPHA 0.1
        NSKIP 10
      &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  2  3  4  5  6
          NELECTRON 12
        &END BLOCK
        # Acceptor
        &BLOCK
          ATOMS  7  8  9 10 11 12
          NELECTRON 11
        &END BLOCK
      &END PROJECTION
    &END ET_COUPLING
  &END PROPERTIES
  # System description
  &SUBSYS
    # Cell vectors [A]
    &CELL
      ABC 8.000 10.000 8.000
      ALPHA_BETA_GAMMA 90.0 90.0 90.0
      PERIODIC xyz
    &END CELL
    # Coordinates [A]
    &COORD
 C         0.0000001495      -2.0000004611       0.0623172861
 C         0.0000001471      -2.0000005746       1.3883843988
 H         0.9209880052      -2.0000002746      -0.5055759834
 H        -0.9209880605      -2.0000002249      -0.5055760233
 H         0.9212802030      -2.0000000346       1.9558762357
 H        -0.9212799857      -2.0000000210       1.9558761301
 C         0.0000001495       1.9999995389       0.0623172861
 C         0.0000001471       1.9999994254       1.3883843988
 H         0.9209880052       1.9999997254      -0.5055759834
 H        -0.9209880605       1.9999997751      -0.5055760233
 H         0.9212802030       1.9999999654       1.9558762357
 H        -0.9212799857       1.9999999790       1.9558761301
    &END COORD
    # Atomic types
    &KIND H
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PBE
    &END KIND
    &KIND C
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PBE
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
