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.

Step 3. In surface by VASP, if change_box is True (default value is True), ISIF=4, if False, ISIF=2, and if static-opt is True, NSW=0. For surface by LAMMPS, when static-opt is False, in.lammps is the same as that in Relaxation: make when change_box is True or the same as that in EOS: make when change_box is False. When static-opt is True, the same in.lammps as that in VASP to LAMMPS of Reproduce: make would be written.