xbunax/cif2ucf

vampire

[English] | 中文

CIF2UCF

This project is related to vampire which can use cif file to generate ucf file.

How to install

After git clone this repo, using command pip install -r requirements.txt to install dependencie packages.

---

How to use

• config in cif2ucf.py then run ./cif2ucf.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] 
    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 = [-10.88E-21, -14.62E-21, 4.18E-21] #set exchange enerage
    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

Tips

• This project is still in very early stage.
• I only test Mn2Au.cif to generate Mn2Au.ucf to calculate curie point, still need more tests.
• Welcome to contribute