structure{
    atom_list{
        atoms{
            #tag element rx ry rz
             Bi 0.0 0.0    0.3988734763550
             Bi 0.0 0.0    0.6011265236450
             Se 0.0 0.0    0.0000000000000
             Se 0.0 0.0    0.2146795095937
             Se 0.0 0.0    0.7853204904063
        }
    }
    element_list{
        #tag element atomicnumber mass
         Bi 83 380945.633
         Se 34 232599.147
    }
    unit_cell{
        #units angstrom
        a = 4.18
        b = 4.18
        c = 28.7
        alpha = 90
        beta = 90
        gamma = 120
    }
    symmetry{
        method = automatic
        tspace{
            lattice_system = rhombohedral
        }
    }
    unit_cell_type = bravais
    magnetic_state = noncollinear
}
accuracy{
    ksampling{
        mesh{
            ny = 20
            nx = 20
            nz = 20
        }
    }
    scf_convergence{
        succession = 1
        delta_total_energy = 1.0E-8 Hartree
    }
    force_convergence{
        max_force = 2.0E-4 Hartree/Bohr
    }
    cutoff_wf = 25 Rydberg
    cutoff_cd = 225 Rydberg
    num_bands = 56
    initial_charge_density = atomic_charge_density
    paw = on
    spinorbit{
        mode = pawpot
    }
    ek_convergence{
        num_extra_bands = 24
    }
}
control{
    condition = fixed_charge
}
printoutlevel{
    base = 1
    parallel_debug = 0
}
wavefunction_solver{
    solvers{
        #tag sol till_n
         mddavidson 2
         rmm3 -1
    }
    rmm{
        edelta_change_to_rmm = 1e-2
    }
}
charge_mixing{
    mixing_methods{
        #tag no method rmxs
         1 pulay 0.20
    }
}
postprocessing{
    dos{
        sw_dos = on
        calc_magmom_contrib = off
    }
    boltztrap{
        sw_boltztrap = on
        version = 1
        header = "Bi2Se3 ksamp 20x20x20 bands 56 (noncollinear)"
    }
}
