Control{
    condition = initial
  ! condition = continuation
    cpumax = 24 hour
    max_iteration = 1000000
}

accuracy{
    cutoff_wf =  36.0 rydberg
    cutoff_cd = 144.0 rydberg
    num_bands = 24
    ksampling{
      method = gamma
      base_reduction_for_GAMMA = off
      base_symmetrization_for_GAMMA = off
    }
    smearing{
      method = parabolic
      width  = 0.001 hartree
    }
    scf_convergence{
      delta_total_energy = 1.0e-9 hartree
      succession = 2
    }
    force_convergence{
      max_force = 1.0e+3
    }
    initial_wavefunctions = random_numbers
    initial_charge_density = Gauss
}

structure{
    unit_cell_type = Bravais
    unit_cell{
      a = 10.00 angstrom
      b = 10.00 angstrom
      c = 10.00 angstrom
      alpha = 90.0 degree
      beta  = 90.0 degree
      gamma = 90.0 degree
    }
    symmetry{
      method = manual
      sw_inversion = off
    }
    atom_list{
        coordinate_system = cartesian
        atoms{
            #units angstrom
            #default weight = 1 , mobile = 1
            #tag element  rx  ry  rz
!! C-C=1.399ang C-H=1.101ang
C  4.3005   6.2116   5.0000
C  5.6995   6.2116   5.0000
C  6.3990   5.0000   5.0000
C  5.6995   3.7884   5.0000
C  4.3005   3.7884   5.0000
C  3.6010   5.0000   5.0000
H  3.7500   7.1651   5.0000
H  6.2500   7.1651   5.0000
H  7.5000   5.0000   5.0000
H  6.2500   2.8349   5.0000
H  3.7500   2.8349   5.0000
H  2.5000   5.0000   5.0000
        }
    }
    element_list{
        #units atomic_mass
        #tag element atomicnumber mass
              H       1            1.0079
              C       6            12.01
    }
}

wavefunction_solver{
    solvers{
        #tag  sol till_n  dts  dte  itr  var   prec  cmix  submat
            lm+msd      5  0.4   *    *   linear  on  1     on
              rmm3     -1  0.4   *    *   linear  on  1     on
    }
    rmm{
        edelta_change_to_rmm = 1.0e-3
    }
}

charge_mixing{
    mixing_methods{
        !#tag no  method   rmxs  rmxe  itr  var   prec  istr  nbmix  update
               1  broyden2 0.20  *     *    linear  on     2    5    RENEW
    }
}

structure_evolution{
  method = quench
  dt = 70.0
}

postprocessing{
  charge{
    sw_charge_rspace = off
    filetype = cube
    title = "structure.data"
  }
  dos{
    sw_dos = off
  }
  rttddft{
    sw_rttddft = off
  ! sw_rttddft = on
    time_step_delta = 0.1    !! dt (1 au = 0.0241888 fs)
    time_step_max = 1000     !! simulation time = dt*time_step_max
    ext_pulse_epsilon = 0.01, ext_pulse_kx = 1.0, ext_pulse_ky = 0.0, ext_pulse_kz = 0.0
  }
}

printlevel{
    base = 1
    inputfile = 2
    jobstatus = 0
}
