def calc_CBM_VBM_from_Fermi(Data, CBMVBM_search_depth=4.0):
""" This function is used to find the CBM and VBM when there is no occupancy data. It relies upon the Fermi level being in the middle of the band gap.
The CBMVBM_search_depth is refereced from the fermi energy.
Args:
DataASE (DataASE): instance of the :class:`DataASE` class.
Returns:
(float, float): A tuple containing the conduction band minimum and valence band maximum in eV.
"""
Data.CBM = Data.fermi_energy
Data.VBM = Data.fermi_energy
Settings = inputs.Settings(extrema_search_depth=CBMVBM_search_depth)
extrema_indices = find_extrema_indices(Data, Settings)
CBM = min([Data.energies[i][j] for i, j in extrema_indices[1]])
VBM = max([Data.energies[i][j] for i, j in extrema_indices[0]])
return CBM, VBM
def MAPI_settings_object(): return inputs.Settings(extrema_search_depth=0.025, energy_range=0.25)
def toy_settings_object_smaller_range(): return inputs.Settings(extrema_search_depth=0.02588716 , energy_range=0.02588716*2 )
import math
import os
import matplotlib.pyplot as plt
import numpy as np
from random import randint
# import modules from the effmass package
from effmass import inputs, analysis, extrema, outputs, dos, ev_to_hartree
file = open("hole_gamma.txt", 'a')
file.write("Gamma-point\n")
file.write(
"material particle band-index direction Finite difference Least squares\n"
)
settings = inputs.Settings(extrema_search_depth=0.03, energy_range=0.3)
which_values = [
"parabolic m* (least squares)", "parabolic m* (finite difference)"
]
random_int = 'test2'
workpath = './'
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
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))