2. Nonequivalent cluster searchΒΆ
Nonequivalent cluster search
$(pyclupan)/derivative/enumeration.py
usage: cluster_nonequiv.py [-h] [-p POSCAR] [-l [LATTICE [LATTICE ...]]]
[-e [ELEMENTS [ELEMENTS ...]]]
[-c [CUTOFF [CUTOFF ...]]] [-n N_BODY]
optional arguments:
-p POSCAR, --poscar POSCAR
poscar file for primitive cell
-l [LATTICE [LATTICE ...]], --lattice [LATTICE [LATTICE ...]]
lattice indices
-e [ELEMENTS [ELEMENTS ...]], --elements [ELEMENTS [ELEMENTS ...]]
elements on a lattice
-c [CUTOFF [CUTOFF ...]], --cutoff [CUTOFF [CUTOFF ...]]
cutoff [2-body, 3-body, ...]
-n N_BODY, --n_body N_BODY
Maximum number of sites
(Examples)
Enumerating nonequivalent sets of lattice sites
# Lattice ID 0: fcc lattice sites ($pyclupan)/cluster/cluster_nonequiv.py -p fcc-primitive --lattice 0 --n_body 3 --cutoff 2.0 2.0 # Lattice ID 2: perovskite anion sites ($pyclupan)/cluster/cluster_nonequiv.py -p perovskite-unitcell --lattice 2 --n_body 3 --cutoff 6.0 6.0 # Lattice ID 0: rocksalt cation sites, Lattice ID 1: rocksalt anion sites ($pyclupan)/cluster/cluster/cluster_nonequiv.py -p rocksalt-primitive --lattice 0 1 --n_body 3 --cutoff 2.0 2.0
Enumerating nonequivalent sets of lattice sites and element configurations (Ternary configurations on nonequivalent clusters for fcc lattice)
# Lattice ID 0: fcc lattice sites ($pyclupan)/cluster/cluster/cluster_nonequiv.py -p fcc-primitive --lattice 0 --n_body 3 --cutoff 2.0 2.0 -e 0 1 2
Enumerating nonequivalent sets of lattice sites and element configurations (Binary configurations (ele = 0, 1) on cation sites and binary configurations (ele = 2, 3) on anion sites)
# Lattice ID 0: rocksalt cation sites, Lattice ID 1: rocksalt anion sites ($pyclupan)/cluster/cluster/cluster_nonequiv.py -p rocksalt-primitive --lattice 0 1 --n_body 3 --cutoff 1.0 1.0 -e 0 1 -e 2 3