Hey all
I have various POSCAR files and I have to calculate the thickness of the materials and spacing between two atoms from these POSCAR files. Is there any way to do this using ase ?
Any suggestion will be highly appreciated.
You can read a POSCAR to an ASE Atoms object with
atoms = ase.io.read("/path/to/POSCAR")
Then you can access an array of atomic positions in Å as atoms.positions and do maths with this array. There are also methods intended for getting distances between them. The Atoms object — ASE documentation
If you have periodic boundary conditions and a reasonably-shaped cell you should use the mic=True parameter to those methods, which accounts for distances across the cell boundary. Note that the MIC breaks down for severely skewed cells; finding neighbours on an arbitrary lattice is a hard problem.