[structure] section
2025年7月4日 更新
| Name | Value | Default | Description |
|---|---|---|---|
struc_mode | crystal, mol, mol_bs | crystal | 構造生成モード |
atype | atomic symbol [atomic symbol …] | Atom type. e.g. atype = Na Cl. EA-vcでは使用されない． | |
nat | int [int …] | atom typeに応じた原子数． e.g. nat = 8 8. | |
mindist (mindist_?) | float [float …] | None | 最小原子間距離の制限 [Å]. |
mindist_factor | float | 1.0 | mindistのスケーリング係数 |
vol_factor | float | 1.0 | 体積スケーリング係数 |
vol_mu | float | None | 体積の平均．体積を指定したい場合に使用 |
vol_sigma | float | None | 体積の標準偏差．体積を指定したい場合に使用 |
symprec | float | 0.01 | 対称性を見つける際の精度 |
spgnum | all, space group number, 0 | all | 空間群の制限．allであれば1–230の全て．0であれば空間群情報のない（対称性のない）ランダム構造生成 |
use_find_wy | bool | False | find_wyを使用して構造生成する際のオプション |
mindist
if algo is EA-vc
| Name | Value | Default | Description |
|---|---|---|---|
ll_nat | int [int …] | natの下限. e.g. ll_nat = 0 0. | |
ul_nat | int [int …] | natの上限. e.g. ul_nat = 8 8. | |
charge | int [int …] | None | 電荷中性条件を課したい時に使用．各atom typeの電荷． e.g. charge = 1 -1 for NaCl. |
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. |