Vacancy get started and input examples#
Vacancy
calculates the energy difference when removing an atom from the crystal structure. We only need to give the information of supercell
to help calculate the vacancy energy and the default value of supercell
is [1, 1, 1].
An example of the input file for Vacancy by deepmd:#
{
"structures": "confs/mp-*",
"interaction": {
"type": "deepmd",
"model": "frozen_model.pb",
"type_map": {"Al": 0, "Mg": 1}
},
"properties": [
{
"type": "vacancy",
"supercell": [1, 1, 1]
}
]
}