Unfolding with fold2blochΒΆ

This example shows how to plot the results produced by fold2bloch. <http://www.abinit.org/doc/helpfiles/for-v8.0/tutorial/lesson_fold2Bloch.html>

  • ../_images/sphx_glr_plot_fold2bloch_001.png
  • ../_images/sphx_glr_plot_fold2bloch_002.png

Out:

/Users/gmatteo/git_repos/pymatgen/pymatgen/symmetry/bandstructure.py:63: UserWarning: The input structure does not match the expected standard primitive! The path can be incorrect. Use at your own risk.
  warnings.warn("The input structure does not match the expected standard primitive! "
================================= File Info =================================
Name: h6_FOLD2BLOCH.nc
Directory: /Users/gmatteo/git_repos/abipy/abipy/data/refs
Size: 35.26 kb
Access Time: Sat Feb 22 16:01:48 2020
Modification Time: Wed Mar 20 16:53:35 2019
Change Time: Wed Mar 20 16:53:35 2019

================================= Structure =================================
Full Formula (H6)
Reduced Formula: H2
abc   :   1.587532   3.175063   4.762595
angles:  90.000000  90.000000  90.000000
Sites (6)
  #  SP      a    b         c
---  ----  ---  ---  --------
  0  H       0  0    0
  1  H       0  0    0.333333
  2  H       0  0    0.666667
  3  H       0  0.5  0
  4  H       0  0.5  0.333333
  5  H       0  0.5  0.666667

Abinit Spacegroup: spgid: 0, num_spatial_symmetries: 48, has_timerev: True, symmorphic: True

============================== Electronic Bands ==============================
Number of electrons: 6.0, Fermi level: 3.437 (eV)
nsppol: 1, nkpt: 42, mband: 4, nspinor: 1, nspden: 1
smearing scheme: none, tsmear_eV: 0.272, occopt: 1
WARNING: Cannot compute direct and fundamental gap.
Bandwidth: 12.642 (eV)
Valence maximum located at:
    spin: 0, kpt: [+0.000, +0.000, -0.500], weight: 0.000, band: 3, eig: 0.466, occ: 0.000
TIP: Call set_fermie_to_vbm() to set the Fermi level to the VBM if this is a non-magnetic semiconductor

Direct lattice of the primitive cell:
abc   :   1.587532   1.587532   1.587532
angles:  90.000000  90.000000  90.000000
Diagonal folding: [1 2 3]
/Users/gmatteo/git_repos/pymatgen/pymatgen/symmetry/bandstructure.py:63: UserWarning: The input structure does not match the expected standard primitive! The path can be incorrect. Use at your own risk.
  warnings.warn("The input structure does not match the expected standard primitive! "
/Users/gmatteo/git_repos/pymatgen/pymatgen/util/plotting.py:550: UserWarning: Matplotlib is currently using agg, which is a non-GUI backend, so cannot show the figure.
  plt.show()

from __future__ import division, print_function

from abipy import abilab
import abipy.data as abidata


with abilab.abiopen(abidata.ref_file("h6_FOLD2BLOCH.nc")) as ncfile:
    print(ncfile)
    # Plot folded bands
    ncfile.ebands.plot(title="Folded bands")

    # Plot unfolded bands along the path defined by kbounds.
    kbounds = [0, 1/2, 0, 0, 0, 0, 0, 0, 1/2]
    klabels = ["Y", r"$\Gamma$", "X"]
    # sphinx_gallery_thumbnail_number = 2
    ncfile.plot_unfolded(kbounds, klabels, title="Unfolded bands")

Total running time of the script: ( 0 minutes 0.511 seconds)

Gallery generated by Sphinx-Gallery