Surface make#
Step 1. Based on the equilibrium configuration, generate_all_slabs
module in pymatgen.core.surface would help to generate surface structure list with using max_miller
, min_slab_size
, and min_vacuum_size
parameters.
Step 2. If refine
is True, we do refine process. If reprod-opt
is True (the default is False), we do reproduce process. Otherwise, the surface structure (POSCAR
) with perturbations in xz and miller index information (miller.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.