&GLOBAL
  PRINT_LEVEL medium
  PROJECT graphene
  RUN_TYPE energy
&END GLOBAL

&FORCE_EVAL
  METHOD quickstep
  STRESS_TENSOR analytical
  &DFT
    BASIS_SET_FILE_NAME BASIS_ccGRB_UZH
    CHARGE 0
    MULTIPLICITY 2
    POTENTIAL_FILE_NAME POTENTIAL_UZH
    UKS true
    &KPOINTS
      GAMMA_CENTERED T
      SCHEME monkhorst-pack 4 4 1
    &END KPOINTS
    &MGRID
      CUTOFF 200
    &END MGRID
    &POISSON
      PERIODIC xyz
      POISSON_SOLVER periodic
    &END POISSON
    &QS
      EPS_DEFAULT 1.0e-8
      EXTRAPOLATION use_guess
      METHOD gpw
    &END QS
    &SCF
      ADDED_MOS 4
      EPS_SCF 1.0e-6
      IGNORE_CONVERGENCE_FAILURE true
      MAX_SCF 1
      SCF_GUESS atomic
      &PRINT
        &RESTART off
        &END RESTART
      &END PRINT
      &SMEAR on
        METHOD GAUSSIAN
        SIGMA [eV] 0.05
      &END SMEAR
    &END SCF
    &XC
      &XC_FUNCTIONAL pbe
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC [angstrom] 2.4612 2.4612 10.
      ALPHA_BETA_GAMMA 90. 90. 120.
      PERIODIC xyz
      SYMMETRY hexagonal_gamma_120
    &END CELL
    &COORD
      scaled
      C  1./3.  2./3.  0.
      C  2./3.  1./3.  0.
      H  1./3.  2./3.  0.1
    &END COORD
    &KIND C
      BASIS_SET ccgrb-d-q4
      POTENTIAL gth-gga-q4
    &END KIND
    &KIND H
      BASIS_SET ccgrb-d-q1
      POTENTIAL gth-gga-q1
      &BS
        &ALPHA
          L 0
          N 1
          NEL 1
        &END ALPHA
        &BETA
          L 0
          N 1
          NEL -1
        &END BETA
      &END BS
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
