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EOS: get started and input examples
Tongqi Wen edited this page Jun 16, 2020
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Equation Of State (EOS) here calculate the energies of the most stable structures as a function of volume. Users can refer to Figure 4 of the dpgen paper for more information of EOS.
{
"structures": "confs/mp-*",
"interaction": {
"type": "vasp",
"incar": "vasp_input/INCAR",
"potcar_prefix":"vasp_input",
"potcars": {"Al": "POTCAR.al", "Mg": "POTCAR.mg"}
},
"properties": [
{
"type": "eos",
"vol_start": 10,
"vol_end": 30,
"vol_step": 0.5
}
]
}
everything starts here
Universal for all property tests
Universal for all property tests except for elastic