1description="Black Phosphorus" 2 3#processor_grid="4 2 1" 4 5#wavefunction_grid="20 64 28" 6 7subdiag_driver = "lapack" 8kohn_sham_mg_levels = "2" 9kohn_sham_time_step = "0.66000000" 10potential_grid_refinement="2" 11 12 13occupations_type= 14#"Fixed" 15"Fermi Dirac" 16 17#potential_acceleration_constant_step = "1.0" 18unoccupied_states_per_kpoint="10" 19system_charge="0" 20 21occupation_electron_temperature_eV="0.025" 22occupation_number_mixing="1.00" 23 24kpoint_mesh="2 1 2" 25#kpoint_mesh="1 1 1" 26kpoint_is_shift="0 0 0" 27#kpoints = "0.25 0.25 0.25 1.0" 28 29#kpoint_distribution="1" 30 31length_units= 32#"Bohr" 33"Angstrom" 34 35crds_units= 36#"Bohr" 37"Angstrom" 38 39bravais_lattice_type= 40"Orthorhombic Primitive" 41 42# Lattice constants 43a_length="3.3136" 44b_length="10.478" 45c_length="4.3763" 46 47atomic_coordinate_type= 48"Absolute" 49#"Cell Relative" 50 51initial_diagonalization="true" 52 53atoms = 54" 55 P 0.0 0.0 0.0 1 56 P 1.6568 0.0 1.48364 1 57 P 1.6568 2.13054 2.18815 1 58 P 0.0 2.13054 3.67179 1 59" 60 61#pseudopotential=" 62# P ./P.UPF 63#" 64 65start_mode= 66#"Random Start" 67#"Restart From File" 68"LCAO Start" 69 70calculation_mode= 71"Quench Electrons" 72#"Band Structure Only" 73 74#exchange_correlation_type= 75#"LDA" 76 77rms_convergence_criterion="1e-7" 78 79charge_density_mixing="0.2" 80projector_mixing="0.4" 81 82charge_mixing_type= 83#"Linear" 84"Pulay" 85#"Broyden" 86 87charge_pulay_order="5" 88charge_pulay_scale="0.5" 89 90max_scf_steps="20" 91localize_projectors = "false" 92localize_localpp = "false" 93kohn_sham_solver = "davidson" 94output_wave_function_file = "Waves/wave.out" 95 96potential_acceleration_constant_step = "0.00000000e+00" 97