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Surface: get started and input examples
Tongqi Wen edited this page Jun 22, 2020
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3 revisions
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. If static-opt
parameter is given and is True
, the static calculations of surface energies would be performed.
{
"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,
"pert_xz": 0.01,
"max_miller": 1,
"static-opt": false
}
]
}
everything starts here
Universal for all property tests
Universal for all property tests except for elastic