Dear developers,
Hello.
I am now trying to get a z2-invariant using VASP code but I've got some problems in plotting the WCC using the Z2pack.
Firstly, I prepared the converged CHGCAR in advance and got WCC using the z2-implemented VASP code.
The material is Bi bulk structure. And this is what I got.
[image: image.png]
And this is the result provided in z2pack GitHub.
[image: image.png]
The main problem is where i made highlight with red circles. There are some condensed horizontal points that also middle point of largest gap (blue diamonds) are changed. In addition, the points near the two extreme x-axis ends are increased. Except for those, other points look very similar with z2pack provided result.
I've tested few options,
- pos_tol - move_tol - gap_tol - num_lines - min_neighbour_dist
however, they doesn't remove the condensed horizontal points.
Are there any ways/solutions that I can make a try?
------------------------------------------------------------------------------------ This the "run.py" I have used.
#!/home/woosun/Programs/Python3/bin/python3 import os import matplotlib matplotlib.use('Agg') import matplotlib.pyplot as plt import z2pack
# Creating the System. Note that the SCF charge file does not need to be # copied, but instead can be referenced in the .files file. # The k-points input is appended to the .in file # The command (mpirun ...) will have to be replaced to match your system. system = z2pack.fp.System( input_files=["input/CHGCAR", "input/INCAR", "input/POSCAR", "input/POTCAR", "input/wannier90.win" ], kpt_fct=z2pack.fp.kpoint.vasp, kpt_path="KPOINTS", command="mpirun /home/woosun/Source_codes/vasp544/vasp.5.4.4_for_z2/bin/vasp_ncl > stdout" )
if not os.path.exists('./results'): os.mkdir('./results') if not os.path.exists('./plots'): os.mkdir('./plots')
# Running the WCC calculation - standard settings result_0 = z2pack.surface.run( system=system, surface=lambda s, t: [0, s / 2, t], save_file = './results/res_0.p', load=True ) result_1 = z2pack.surface.run( system=system, surface=lambda s, t: [0.5, s / 2, t], save_file = './results/res_1.p', load=True )
# Plotting WCC evolution fig, ax = plt.subplots(1, 2, sharey=True, figsize = (9,5))
z2pack.plot.wcc(result_0, axis=ax[0]) z2pack.plot.wcc(result_1, axis=ax[1]) plt.savefig('plots/plot.pdf', bbox_inches = 'tight')
print('Z2 topological invariant at kx = 0: {0}'.format(z2pack.invariant.z2(result_0))) print('Z2 topological invariant at kx = 0.5: {0}'.format(z2pack.invariant.z2(result_1)))
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Thank you so much for reading the long email.
I will look forward to having your reply. :)
Sincerely, Jiwoo Lee.
