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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"],
"conf_filters": {"min_dist": 1.5}
}
]
}
We add a conf_filters
parameter in properties
part and this parameter can help to eliminate undesirable structure which can render rather difficult convergence in calculations. In the example above, "min_dist": 1.5 means if the smallest atomic distance in the structure is less than 1.5 angstrom, the configuration would be eliminated and not used in calculations.
everything starts here
Universal for all property tests
Universal for all property tests except for elastic