EOS get started and input examples#
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 CPC paper for more information of EOS.
An example of the input file for EOS by VASP:#
{
"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": 0.9,
"vol_end": 1.1,
"vol_step": 0.01
}
]
}
vol_start
is the starting volume relative to the equilibrium structure, vol_step
is the volume increment step relative to the equilibrium structure, and the biggest relative volume is smaller than vol_end
.