def plot_band_structure(spin, Band, fermi, xtic_file, xlabel_file, plot_range,
target):
# make band.dat
make_band_dat(xtic_file, Band, spin, target)
# make band.in
nband = len(Band)
if pyhead(target + '/Band_gap.log', 1).split()[2] == 'is':
gap = 0
fermi = str(fermi)
else:
gap = round(float(pyhead(target + '/Band_gap.log', 1).split()[2]))
fermi = pygrep('VBM', target + '/Band_gap.log', 0,
0).splitlines()[0].split()[-2]
title = target.split('/')[-2]
make_band_in(title, xlabel_file, fermi, gap, nband, spin, plot_range,
target)
def read_code_head(code, head_num):
from module_vasprun import pyhead
code_ver = pyhead(code, head_num)
return code_ver
def read_code_head(code,head_num): from module_vasprun import pyhead code_ver = pyhead(code,head_num) # code_ver = subprocess.check_output(['head','-'+str(head_num),code]) return code_ver