PlottingDOS.py

import codecs
import re
import matplotlib.pyplot as plt
from VaspWheels_old import VisualizeEDOS

VD = VisualizeEDOS.Plotting()

Data = {'LDA':'/Users/liusongwei/MaterialsGallery/MoS2/Data/MoS2_2H/MoS2_pawlda_SOC/',  # Data for xc-function LDA
        'PBE':'/Users/liusongwei/MaterialsGallery/MoS2/Data/MoS2_2H/MoS2_pawpbe_vasp5_SOC/',  # Data for xc-function PBE
        'GSE':'/Users/liusongwei/MaterialsGallery/MoS2/Data/GSE/'}            # Data for GSE calculation
Repository = Data['GSE']  # 选择可视化PBE关联函数的计算结果

# 指定特定的结构
nlayer = '2_0.05'
directory = 'test_noEFIELD_in_DOS_BANDS'
# title = r'Band structure of '+nlayer+' $MoS_2$'
title = r''

# Address of the data file
#EIGENVAL = Repository+nlayer+'/'+directory+'/EIGENVAL'
DOSCAR = Repository+nlayer+'/'+directory+'/DOSCAR'

# K_path
#K_path = {'2D': [[r'$\Gamma$', 'M', 'K', r'$\Gamma$'],
#                 [[0, 0, 0], [0.5, 0, 0], [1.0 / 3.0, 1.0 / 3.0, 0], [0, 0, 0]]],
#          '3D': [[r'$\Gamma$','M', 'K', r'$\Gamma$', 'A', 'L', 'H', 'A'],
#                 [[0, 0, 0], [0.5, 0, 0], [1.0 / 3.0, 1.0 / 3.0, 0], [0, 0, 0], [0,0,1/2.0], [1/2.0,0,1/2.0], [1/3.0, 1/3.0, 1/2.0], [0,0,1/2.0]]]}
# Kpoints = [r'$\Gamma$','M', 'K', r'$\Gamma$', 'A', 'L', 'H', 'A']
# path = [[0, 0, 0], [0.5, 0, 0], [1.0 / 3.0, 1.0 / 3.0, 0], [0, 0, 0], [0,0,1/2.0], [1/2.0,0,1/2.0], [1/3.0, 1/3.0, 1/2.0], [0,0,1/2.0]]
#Kpoints = [r'$\Gamma$', 'M', 'K', r'$\Gamma$']
#path = [[0, 0, 0], [0.5, 0, 0], [1.0 / 3.0, 1.0 / 3.0, 0], [0, 0, 0]]
#Kpoints = K_path['2D']  # Plotting the bands along 2D K_path

#lattice = ['HEX', [3.16, 3.16, 12.9, 90, 90, 120], 'primitive']  # The parameters of hexagonal lattice


Markdown = Repository+nlayer+'/'+directory+'/Markdown_SCF'  # 这个文件记载着准确的费米能级
pattern = re.compile(r'-?\d+\.?\d+')  # 匹配浮点数的正则表达式
f = codecs.open(Markdown, 'rb', 'utf-8', 'ignore')
line = f.readline()
Energy = pattern.findall(line)
#print(Energy)
Efermi = float(Energy[0])
#value = line.split()
#value = list(map(float,value))
#print(Energy)
#print(Efermi)



a = VD.EDOS(DOSCAR,ShiftFermi='True',plot_TOS='False',Efermi=Efermi,xlim=(-5,5),ylim=(0,20),title=title,latex='False')
plt.vlines(1.02,0,20,linewidth=0.5,linestyles='dashed',colors='k')
#print(DOSCAR)
# print(len(a['energy'][0]))
# print(len(a['occupation'][31]))
# print(a[1])
# kpath.GetKpath(saving_directory,path,59)