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Interstitial: get started and input examples
Tongqi Wen edited this page Jun 19, 2020
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Interstitial calculates the energy difference when adding an atom into the crystal structure. We need to give the information of supercell (default value is [1, 1, 1]) and insert_ele list for the element types of the atoms added in.
{
"structures": "confs/mp-*",
"interaction": {
"type": "deepmd",
"model": "frozen_model.pb",
"type_map": {"Al": 0, "Mg": 1}
},
"properties": [
{
"type": "interstitial",
"supercell": [1, 1, 1],
"insert_ele": ["Al","Mg"]
}
]
}everything starts here
Universal for all property tests
Universal for all property tests except for elastic