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]