Interstitial make#
Step 1. For each element in insert_ele
list, InterstitialGenerator
module in pymatgen.analysis.defects.generators would help to generate interstitial structure. The structure would be appended into a list if it can meet the requirements in conf_filters
.
Step 2. If refine
is True
, we do refine process. If reprod-opt
is True
(the default is False), we do reproduce process. Else, the vacancy structure (POSCAR
) and supercell information (supercell.out
) are written in the task directory, for example, in confs/mp-*/interstitial_00/task.000000
with the check and possible removing of the old input files like before.
Step 3. In interstitial
by VASP, ISIF = 3
. In interstitial
by LAMMPS, the same in.lammps
as that in EOS (change_box is True) would be generated with scale
set to one.