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This project is related to vampire which can use cif
file to generate ucf
file.
After git clone
this repo, using command pip install -r requirements.txt
to install dependencie packages.
- config in
main.py
then run./main.py
cif_path = "" # cif file path
ucf_path = "" #generate ucf file path
atom_type=2 # how many atom types in crystal
mat = [0, 1, 1, 0] # Mn2Au demo
hc = [0, 0, 0, 0]
lc = [0, 0, 0, 0]
dimension = 3
isotropic="isotropic" # whether isotropic or not
super_matrix = [3, 3, 3] #make supercell matrix I only test [3,3,3]
exchange = [J_1 , J_2, J_3] #set exchange energy
n = 3 #set neighbor num if n=1 will only write the most neighbor atom
magmom = {"atom1": 3.0, "atom2": 0.0} #set atom magmon
- This project is still in very early stage.
- I only test
Mn2Au.cif
to generateMn2Au.ucf
to calculate curie point, still need more tests.- Welcome to contribute