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 . |
mol_file |
str [str …], None |
None |
Path of molecule files or molecule names. |
nmol |
int [int …], None |
None |
The number of molecules. |
timeout_mol |
float |
120.0 |
Time out for molecular structure generation. |
rot_mol |
random , random_mol , random_wyckoff |
random_wyckoff |
Mode for rotation of molecules. |
nrot |
int |
20 |
Maximum number of trials to rotate molecules in mol_bs |
vol_factor |
float float |
1.0 1.0 |
Minimum and maximum values of volume factor. |
vol_mu |
float, None |
None |
Mean of volume if you want specify the volume of cells. |
vol_sigma |
float, None |
None |
Standard deviation of volume if you want specify the volume of cells. |
mindist (mindist_? ) |
float [float …], None |
None |
Constraint on minimum interatomic distance [Å]. |
mindist_factor |
float |
1.0 |
Scaling factor for mindist . |
mindist_mol_bs (mindist_mol_bs_? ) |
float [float …], None |
None |
Constraint on minimum intermolecular distance [Å]. |
mindist_mol_bs_factor |
float |
1.0 |
Scaling factor for mindist_mol_bs . |
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. |
fwpath |
str, None |
None |
Path of find_wy |
minlen |
float, None |
None |
Only used with find_wy or spgnum = 0 . Minimum length of lattice vector [Å]. |
maxlen |
float, None |
None |
Only used with find_wy or spgnum = 0 . Maximum length of lattice vector [Å]. |
dangle |
float, None |
None |
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. |