&GLOBAL
  PROJECT graphene_kp_dos
  RUN_TYPE ENERGY 
  PRINT_LEVEL MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME  BASIS_MOLOPT
    POTENTIAL_FILE_NAME  POTENTIAL

    &POISSON
      PERIODIC XYZ
    &END POISSON
    &QS
      EXTRAPOLATION USE_GUESS ! required for K-Point sampling
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      MAX_SCF 300

      ADDED_MOS 2
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 300
      &END SMEAR
      &DIAGONALIZATION
        ALGORITHM STANDARD
        EPS_ADAPT 0.01
      &END DIAGONALIZATION
      &MIXING
        METHOD BROYDEN_MIXING
        ALPHA 0.2
        BETA 1.5
        NBROYDEN 8
      &END MIXING
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
    &KPOINTS
      SCHEME MONKHORST-PACK 3 3 1
      SYMMETRY OFF 
      WAVEFUNCTIONS REAL
      FULL_GRID .TRUE.
      PARALLEL_GROUP_SIZE  0
      &BAND_STRUCTURE
        ADDED_MOS 2
        FILE_NAME graphene.bs
        &KPOINT_SET
          UNITS CART_BOHR ! work around a bug in CP2K, should be B_VECTOR
          SPECIAL_POINT 0.0   0.0   0.0
          SPECIAL_POINT 1./2. 0.0   0.0
          NPOINTS 5
        &END
      &END BAND_STRUCTURE
    &END KPOINTS
  &END DFT

  &SUBSYS
    &CELL
      ABC [angstrom] 2.4612 2.4612 8
      ALPHA_BETA_GAMMA 90. 90. 60.
      SYMMETRY HEXAGONAL
      PERIODIC XYZ
      MULTIPLE_UNIT_CELL 1 1 1
    &END CELL
    &TOPOLOGY
      MULTIPLE_UNIT_CELL 1 1 1
    &END TOPOLOGY
    &COORD
      SCALED
      C  1./3.  1./3.  0.
      C  2./3.  2./3.  0.
    &END
    &KIND C
      ELEMENT C
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE
    &END KIND
  &END SUBSYS

&END FORCE_EVAL