[structure] section
2024 May 22, updated
| Name | Value | Default | Description |
|---|---|---|---|
struc_mode | crystal, mol, mol_bs | crystal | Structure generation mode |
natot | int | The total number of atoms. | |
atype | atomic symbol [atomic symbol …] | Atom type. e.g. atype = Na Cl. | |
nat | int [int …] | The number of atoms in each atom type. e.g. nat = 8 8. | |
mindist (mindist_?) | float [float …] | None | Constraint on minimum interatomic distance [Å]. |
mindist_factor | float | 1.0 | Scaling factor for mindist. |
vol_factor | float | 1.0 | Minimum and maximum values of volume factor. |
vol_mu | float | None | Mean of volume if you want specify the volume of cells. |
vol_sigma | float | None | Standard deviation of volume if you want specify the volume of cells. |
symprec | float | 0.01 | Precision for symmetry finding. |
spgnum | all, space group number, 0 | all | Constraint on space group. If all, 1–230. If 0, random structure without space group information (no symmetry). |
use_find_wy | bool | False | Structure generation with find_wy. |
mindist
if algo is EA-vc
(EA-vc is still beta version)
| Name | Value | Default | Description |
|---|---|---|---|
ll_nat | int [int …] | Lower limit of nat. e.g. ll_nat = 1 1. | |
ul_nat | int [int …] | Upper limit of nat. e.g. ul_nat = 8 8. |
if struc_mode is mol or mol_bs
| Name | Value | Default | Description |
|---|---|---|---|
mol_file | str [str …] | Path of molecule files or molecule names. | |
nmol | int [int …] | The number of molecules. | |
timeout_mol | float | None | Time out for molecular structure generation. |
rot_mol | random, random_mol, random_wyckoff | random_wyckoff | Only used in mol_bs. Mode for rotation of molecules. |
nrot | int | 20 | Only used in mol_bs. Maximum number of trials to rotate molecules. |
mindist_mol_bs (mindist_mol_bs_?) | float [float …] | None | Only used in mol_bs. Constraint on minimum intermolecular distance [Å]. |
mindist_mol_bs_factor | float | 1.0 | Only used in mol_bs. Scaling factor for mindist_mol_bs. |
if use_find_wy is True or spgnum = 0
| Name | Value | Default | Description |
|---|---|---|---|
fwpath | str | None | Only used with find_wy. Path of find_wy. If None, fwpath is automatically searched in your $PATH. |
minlen | float | Only used with find_wy or spgnum = 0. Minimum length of lattice vector [Å]. | |
maxlen | float | Only used with find_wy or spgnum = 0. Maximum length of lattice vector [Å]. | |
dangle | float | Only used with find_wy or spgnum = 0. Delta angle for alpha, beta, and gamma in degree unit. | |
maxcnt | int | 50 | Only used with find_wy or spgnum = 0. Maximum number of trials to determine atom positions. |