Creates a bandstructure path from a cif file to convert it to a d3 crystal input file. (c) @freedatensuppe

simple_bandstructure_path2crystal.py

#!/usr/bin/env python3

import sys
from pymatgen.core import Structure
from pymatgen.symmetry.bandstructure import HighSymmKpath

# ingore warnings
import warnings

warnings.filterwarnings("ignore")

# Check if input file is given
if len(sys.argv) < 2:
    print("Usage: get_bs_path.py <cif-inputfile>")
    print(
        "Usage: get_bs_path.py <cif-inputfile> convention (0,1,2) for high symmpath"
    )
    print(
        "convention types = setyawan_curtarolo (default), hinuma, latimer_munro"
    )
    sys.exit(1)

# Read input file
inputfile = sys.argv[1]

path_types = ["setyawan_curtarolo", "hinuma", "latimer_munro"]

if len(sys.argv) == 2:
    path_type = path_types[0]
if len(sys.argv) > 2:
    conv = int(sys.argv[2])
    path_type = path_types[conv]

# Read structure from input file
struc = Structure.from_file(inputfile, 0)

kplm = HighSymmKpath(struc, path_type=path_type)
path_kpath = kplm.kpath

struc2 = struc.get_primitive_structure()

kplm2 = HighSymmKpath(struc2, path_type=path_type)
path_kpath2 = kplm2.kpath

new_labels = kplm2.kpath["path"]
kpoints = kplm2.kpath["kpoints"]

segments = [[kpoints[i] for i in s] for s in new_labels]

k_vector = 12
length = sum([len(s) - 1 for s in new_labels])
labelraw = " | ".join(['–'.join(l) for l in new_labels])
labelstring = labelraw.replace("\\Gamma", "G")

printlabels = [[i if i != "\\Gamma" else "G" for i in l] for l in new_labels]

print("BAND")  # header
print("# ", labelstring)  # labels
print(length, k_vector, 300, 1, 100, 1, 0)

for a, s in enumerate(segments):
    for i in range(len(s) - 1):
        for j in s[i]:
            print("% 5.5f" % (j * k_vector), end=" ")
        print("  ", end="")
        for k in s[i + 1]:
            print("% 5.5f" % (k * k_vector), end=" ")
        print(" # % 3s " % printlabels[a][i], end=" ")
        print("% 3s " % printlabels[a][i + 1], end="\n")

print("END")  # end