Structure Building Tools

supercell

Create a supercell from a VASP structure:

supercell POSCAR

build_multilayers

Stack two or more VASP structures into a commensurate multilayer system. The tool automatically finds the optimal supercell multiples that minimise lattice mismatch (default tolerance: 4 %), then explores all non-redundant stacking permutations.

build_multilayers POSCAR_A POSCAR_B
build_multilayers POSCAR_A POSCAR_B POSCAR_C   # Trilayer

For each permutation, a <name_A>_<name_B>.vasp file is written along with a log file. The default interlayer gap is 2.3 Å.

build_constrained_multilayers

Similar to build_multilayers but allows explicit lattice constraints:

build_constrained_multilayers POSCAR_A POSCAR_B

surfaces

Generate surface slabs for common Miller indices from a bulk structure. Slabs are created using pymatgen’s SlabGenerator with a minimum vacuum of 15 Å and minimum slab thickness of 8.5 Å.

surfaces POSCAR

Default Miller indices generated: (100), (010), (001), (110), (101), (011), (111). Output files are written to the surfaces/ directory with naming:

surfaces/<name>_<hkl>_<termination>.vasp

build_interface

Build an interface between two materials:

build_interface POSCAR_A POSCAR_B