When pull down the package
git clone https://github.com/quanshengwu/wannier_tools.git
And in the latest version, there may be some bugs in the "Find Nodes calculation".
See below:
in Nodes.dat
# local minimal position and the related energy gap
# kx ky kz gap E k1 k2 k3
-0.00000016 0.41507169 0.04825256 0.00000001 3.27665641 0.54394386 -0.44350501 0.44350481
0.00000015 -0.38166991 0.04719874 0.00000002 3.25834809 -0.40487065 0.50311594 -0.50311575
in WT.out
Three reciprocal lattice vectors of the primitive cell:
0.000000 0.794342 0.907857
1.518019 0.000000 0.907857
1.518019 0.794342 0.000000
Use the following Python code for validation calculations
import numpy as np
#Three reciprocal lattice vectors of the primitive cell
m = np.array(
[[0.000000, 0.794342, 0.907857],
[1.518019, 0.000000, 0.907857],
[1.518019, 0.794342, 0.000000]]
)
# k1 k2 k3
k1k2k3 = [-0.40487065,0.50311594,-0.50311575]
#kx ky kz
kxkykz = np.dot(k1k2k3,m)
print(kxkykz)
Hello, Dear Wu @quanshengwu
When pull down the package git clone https://github.com/quanshengwu/wannier_tools.git And in the latest version, there may be some bugs in the "Find Nodes calculation". See below: in Nodes.dat
in WT.out
Use the following Python code for validation calculations
it gives:
and is different from
So there may be some bugs in the source code