[structure] section

2025年3月6日 更新

NameValueDefaultDescription
struc_modecrystal, mol, mol_bscrystal構造生成モード
atypeatomic symbol [atomic symbol …]Atom type. e.g. atype = Na Cl. EA-vcでは使用されない.
natint [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_factorfloat1.0mindistのスケーリング係数
vol_factorfloat1.0体積スケーリング係数
vol_mufloatNone体積の平均.体積を指定したい場合に使用
vol_sigmafloatNone体積の標準偏差.体積を指定したい場合に使用
symprecfloat0.01対称性を見つける際の精度
spgnumall, space group number, 0all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_wyboolFalsefind_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

NameValueDefaultDescription
ll_natint [int …]natの下限. e.g. ll_nat = 0 0.
ul_natint [int …]natの上限. e.g. ul_nat = 8 8.

if struc_mode is mol or mol_bs

NameValueDefaultDescription
mol_filestr [str …]Path of molecule files or molecule names.
nmolint [int …]The number of molecules.
timeout_molfloatNoneTime out for molecular structure generation.
rot_molrandom, random_mol, random_wyckoffrandom_wyckoffOnly used in mol_bs. Mode for rotation of molecules.
nrotint20Only used in mol_bs. Maximum number of trials to rotate molecules.
mindist_mol_bs (mindist_mol_bs_?)float [float …]NoneOnly used in mol_bs. Constraint on minimum intermolecular distance [Å].
mindist_mol_bs_factorfloat1.0Only used in mol_bs. Scaling factor for mindist_mol_bs.

if use_find_wy is True or spgnum = 0

NameValueDefaultDescription
fwpathstrNoneOnly used with find_wy. Path of find_wy. If None, fwpath is automatically searched in your $PATH.
minlenfloatOnly used with find_wy or spgnum = 0. Minimum length of lattice vector [Å].
maxlenfloatOnly used with find_wy or spgnum = 0. Maximum length of lattice vector [Å].
danglefloatOnly used with find_wy or spgnum = 0. Delta angle for alpha, beta, and gamma in degree unit.
maxcntint50Only used with find_wy or spgnum = 0. Maximum number of trials to determine atom positions.