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Vacancy: get started and input examples
Tongqi Wen edited this page Jun 19, 2020
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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].
{
"structures": "confs/mp-*",
"interaction": {
"type": "deepmd",
"model": "frozen_model.pb",
"type_map": {"Al": 0, "Mg": 1}
},
"properties": [
{
"type": "vacancy",
"supercell": [1, 1, 1]
}
]
}
everything starts here
Universal for all property tests
Universal for all property tests except for elastic