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