Identical sites-atoms in POSCAR?
Posted: Wed Apr 24, 2013 3:58 pm
Hi all,
Do you know about any code that gives the identical sites or atoms in a crystal? If it makes Schottky defects with a given substitution atom, that would be even better. I know there is aconvasp in Curtarolo's group website which doesn't support more than 50 atoms.
Thanks a lot!
Do you know about any code that gives the identical sites or atoms in a crystal? If it makes Schottky defects with a given substitution atom, that would be even better. I know there is aconvasp in Curtarolo's group website which doesn't support more than 50 atoms.
Thanks a lot!