structure{
    atom_list{
        atoms{
            #default element = C, weight = 1
            #tag rx ry rz
             0.33333333333333 0.666666666666666 0.0
             -0.33333333333333 -0.666666666666666 0.0
        }
    }
    element_list{
        #tag element atomicnumber
         C 6
    }
    unit_cell{
        a = 4.76 
        b = 4.76
        c = 22.6767 
        alpha = 90.00 
        beta = 90.00 
        gamma = 119.9999999998 
    }
    unit_cell_type = Bravais 
   symmetry{
        tspace{
            generators{
                #tag rotation tx ty tz
                 IE 0 0 0
                 C6+ 0 0 0
                 C211 0 0 0
            }
            lattice_system = hexagonal 
            num_generators = 3 
        }
    }
}
accuracy{
    ksampling{
        method = file 
    }
    xctype = ldapw91 
    cutoff_wf = 25.00 Rydberg
    cutoff_cd = 225.00 Rydberg
    num_bands = 12

    initial_charge_density = file

    ek_convergence{
        num_max_iteration = 500 
        sw_eval_eig_diff = on 
        delta_eigenvalue = 1.e-5 
        succession = 2 
        num_extra_bands = 2 
    }
}
control{
    cpumax = 6 hour
    max_iteration = 100000 
    condition = fixed_charge
}
printoutlevel{
    base = 1 
}
wavefunction_solver{
    solvers{
        #tag sol till_n dts dte itr var prec cmix submat
         lm+msd -1 * * * tanh on 1 on
    }
}
charge_mixing{
    mixing_methods{
        #tag no method rmxs rmxe itr var prec istr nbmix update
         1 broyden2 0.30 0.30 500 linear on 3 5 RENEW
    }
}
postprocessing{
	sw_band_symmetry_analysis = ON
}
