Lattice-type
Description
calculate the ground-state energy (typically, Lennard-Jones potential or exp-6 potential) to find the phase type of a solid
Input
- the program receive the input parameters from a json file call "input.json" in the same dictory
# input.json
{
"name":"Cu", # name of the solid
"epochs":1000, # max iter epochs of the calculation
"potential_type":"LJ", # the energy among atoms
"edge":8, # we only consider the energy between atoms that close enough (inside the circle which diameter = edge)
"lattice_type":"fcc", # lattice type
"LJ_params":{ # input parameters when using Lennard-Jones potential
"sigma": 1,
"epsilon": 0.05
},
"exp6_params":{ # input parameters when using exp-6 potential
"alpha":1,
"A":1,
"C":0.00002
},
"step":0.02, # the change step of lattice parameter a each step
"periodic":7, # the copy of supercell in each axis
"init_lattice_param": 0.2 # the lattice parameter a used in the begining of the calculation
}Usage
- Run the code, this will list the energy and lattice parameter of each epoch, and finally give the lowest energy of the calculation.
cargo run- Release a binary program
cargo build --release