allfile = os.listdir(workpath)
for files in allfile:
filepath = "./" + files
if os.path.isdir(filepath):
material = files.split('_')[2] # get material name by split dir name
effmass_path = filepath + "/02_calc_q_ZPR/q1/mode0"
data = inputs.DataAims(effmass_path)
segments = extrema.generate_segments(settings, data)
outputs.plot_segments(data, settings, segments)
table = outputs.make_table(segments, which_values)
outputs.print_terminal_table(table)
# file.write(segment)
# file.write('\n')
cbm_index = segments[-1].band
# calculate effective mass at Gamma Point
# in order to specify the k-position of effmass(such as Gamma point), we need to set argument 'bk'
# such as bk=[[4, 0],[4, 100],[4, 200]] at 'extrema.generate_segments()'
# Here I write a loop to generate this bk array
vbm_index = cbm_index - 1
k_point = 0 # Gamma-point
seg_position = [] # array of one single segment e.g. [4, 0]
all_segs = [] # array of all segments e.g. [[4, 0],[4, 100],[4, 200]]
for i in range(3):
seg_position = []
def cli():
print("Welcome to effmass 2.0.0 \U0001F388")
ignore, seedname, fermi_level = None, None, None
random_int = randint(10000, 99999)
DFT_code = questionary.select(
"Which DFT code have you used to generate the bandstructure?",
choices=['Vasp', 'FHI-aims', 'Castep']).ask()
pathname = questionary.path(
"What's the path to your {} output files?".format(DFT_code),
default="./",
only_directories=True).ask()
if DFT_code == 'Vasp':
ignore = questionary.text(
"How many k-points should I ignore at the start of the file? (useful for hybrid calculations)",
default="0").ask()
if DFT_code == 'Castep':
seedname = questionary.text(
"What's the seedname of your Castep files? (e.g. Si.bands and Si.castep have the seedname Si)",
).ask()
fermi_level = questionary.text(
"I will infer the position of the CBM and VBM from the calculated Fermi level."
+
" If you know this value to be incorrect, please input a more accurate value:",
).ask()
extrema_search_depth = questionary.text(
"How far (in eV) from the CBM (VBM) would you like me to search for minima (maxima)?",
default="0.05").ask()
energy_range = questionary.text(
"What would you like the energy range (in eV) of each segment to be?",
default="0.5").ask()
which_values = questionary.checkbox(
"Which values would you like me to calculate?",
choices=[
questionary.Choice("parabolic m* (least squares)", checked=True),
questionary.Choice("parabolic m* (finite difference)",
checked=True)
]).ask() # need to select oe
save_plot = questionary.confirm(
"Would you like me to save a plot of the band segments?",
default=True,
auto_enter=False).ask()
save_summary = questionary.confirm(
"Would you like me to save a summary file?",
default=True,
auto_enter=False).ask()
settings = inputs.Settings(
extrema_search_depth=float(extrema_search_depth),
energy_range=float(energy_range))
print("Reading in data...")
if DFT_code == "Vasp":
data = inputs.DataVasp(pathname + "/OUTCAR",
pathname + "/PROCAR",
ignore=int(ignore))
elif DFT_code == "FHI-aims":
data = inputs.DataAims(pathname)
else:
data = inputs.DataCastep(pathname + "/", seedname)
if fermi_level:
data.fermi_level = fermi_level
data.find_cbm_vbm()
print("Finding extrema...")
print("Generating segments...")
segments = extrema.generate_segments(settings, data)
print("Calculating effective masses...")
table = outputs.make_table(segments, which_values)
outputs.print_terminal_table(table)
if save_plot:
print("Plotting segments...")
outputs.plot_segments(data,
settings,
segments,
savefig=True,
random_int=random_int)
print("Plot of segments saved to effmass_{}.png".format(random_int))
if save_summary:
print("Writing summary file...")
outputs.print_summary_file(random_int, DFT_code, pathname, ignore,
seedname, fermi_level, extrema_search_depth,
energy_range, table)
print("Summary file saved as effmass_{}.txt".format(random_int))