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EOS: get started and input examples
Tongqi Wen edited this page Jun 22, 2020
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8 revisions
Equation of State (EOS) here calculates the energies of the most stable structures as a function of volume. Users can refer to Figure 4 of the dpgen JCPC paper for more information of EOS.
{
"structures": ["confs/mp-*","confs/std-*","confs/test-*"],
"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,
"change_box": true
}
]
}
vol_start
is the starting volume per atom in Å^3/atom, vol_step
is the increasing step of volume and the biggest volume is smaller than vol_end
. In the above example, 40 tasks would be generated as task.000000
to task.000039
with the volume 10.00, 10.50, 11.00, ..., 29.50
Å^3/atom, respectively.
everything starts here
Universal for all property tests
Universal for all property tests except for elastic