Surface get started and input examples#
Surface
calculates the surface energy. We need to give the information of min_slab_size
, min_vacuum_size
, max_miller
(default value is 2), and pert_xz
which means perturbations in xz and will help work around vasp bug.
An example of the input file for Surface by deepmd:#
{
"structures": "confs/mp-*",
"interaction": {
"type": "deepmd",
"model": "frozen_model.pb",
"type_map": {"Al": 0, "Mg": 1}
},
"properties": [
{
"type": "surface",
"min_slab_size": 10,
"min_vacuum_size":11,
"max_miller": 2,
"cal_type": "static"
}
]
}