[structure] section
2025年3月6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 . |
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. |