Elastic get started and input examples#
Here we calculate the mechanical properties which include elastic constants (C11 to C66), bulk modulus Bv, shear modulus Gv, Youngs modulus Ev, and Poission ratio Uv of a certain crystal structure.
An example of the input file for Elastic by deepmd:#
{
"structures": ["confs/mp-*","confs/std-*","confs/test-*"],
"interaction": {
"type": "deepmd",
"model": "frozen_model.pb",
"type_map": {"Al": 0, "Mg": 1}
},
"properties": [
{
"type": "elastic",
"norm_deform": 1e-2,
"shear_deform": 1e-2
}
]
}
Here the default values of norm_deform
and shear_deform
are 1e-2 and 1e-2, respectively. A list of norm_strains
and shear_strains
would be generated as below:
[-norm_def, -0.5 * norm_def, 0.5 * norm_def, norm_def]
[-shear_def, -0.5 * shear_def, 0.5 * shear_def, shear_def]