其他
【科学代码】能带反折叠VaspBandUnfolding 程序包
先用如下代码生成KPOINTS
#!/usr/bin/env python# -*- coding: utf-8 -*-
import osimport numpy as npfrom unfold import make_kpath, removeDuplicateKpoints, find_K_from_k, save2VaspKPOINTS
# high-symmetry point of a Hexagonal BZ in fractional coordinatekpts = [[0.0, 0.5, 0.0], # M [0.0, 0.0, 0.0], # G [1./3, 1./3, 0.0], # K [0.0, 0.5, 0.0]] # M
# create band path from the high-symmetry points, 30 points inbetween each pair# of high-symmetry pointskpath = make_kpath(kpts, nseg=30)K_in_sup = []for kk in kpath: kg, g = find_K_from_k(kk, M) K_in_sup.append(kg)
# remove the duplicate K-pointsreducedK, kmap = removeDuplicateKpoints(K_in_sup, return_map=True)
if not os.path.isfile('KPOINTS'): # save to VASP KPOINTS save2VaspKPOINTS(reducedK)第九行，kpts为能带路径。
然后计算非自洽，生成WAVECAR。
计算完成以后，使用如下脚本后处理。
#!/usr/bin/env python# -*- coding: utf-8 -*-
import osimport numpy as npfrom procar import procarfrom unfold import unfold, EBS_scatterfrom unfold import make_kpath, removeDuplicateKpoints, find_K_from_k, save2VaspKPOINTS
# The tranformation matrix between supercell and primitive cell.M = [[3.0, 0.0, 0.0], [0.0, 3.0, 0.0], [0.0, 0.0, 1.0]]
# high-symmetry point of a Hexagonal BZ in fractional coordinatekpts = [[0.0, 0.5, 0.0], # M [0.0, 0.0, 0.0], # G [1./3, 1./3, 0.0], # K [0.0, 0.5, 0.0]] # M
# basis vector of the primitive cellcell = [[ 3.1903160000000002, 0.0000000000000000, 0.0000000000000000], [-1.5951580000000001, 2.7628940000000002, 0.0000000000000000], [ 0.0000000000000000, 0.0000000000000000, 30.5692707333920026]]
# create band path from the high-symmetry points, 30 points inbetween each pair# of high-symmetry pointskpath = make_kpath(kpts, nseg=30)K_in_sup = []for kk in kpath: kg, g = find_K_from_k(kk, M) K_in_sup.append(kg)
# remove the duplicate K-pointsreducedK, kmap = removeDuplicateKpoints(K_in_sup, return_map=True)
if not os.path.isfile('KPOINTS'): # save to VASP KPOINTS save2VaspKPOINTS(reducedK)
if os.path.isfile('WAVECAR'): if os.path.isfile('awht.npy'): atomic_whts = np.load('awht.npy') else: p = procar() # The atomic contribution of Ce, Mo, S to each KS states # index starting from 0 atomic_whts = [ p.get_pw(0)[:,kmap,:], p.get_pw("1:18")[:,kmap,:], p.get_pw("18:54")[:,kmap,:] ] np.save('awht.npy', atomic_whts)
if os.path.isfile('sw.npy'): sw = np.load('sw.npy') else: WaveSuper = unfold(M=M, wavecar='WAVECAR') sw = WaveSuper.spectral_weight(kpath) np.save('sw.npy', sw)
EBS_scatter(kpath, cell, sw, atomic_whts, atomic_colors=['blue', "red", 'green'], nseg=30, eref=-1.0671, ylim=(-3, 3), kpath_label = ['M', 'G', "K", "M"], factor=20)2.http://staff.ustc.edu.cn/~zqj/posts/Band-unfolding-tutorial/
编辑：黄琦
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