Dielectric function with LFEΒΆ

This examples shows how to plot the macroscopic dielectric function computed in the GW code (optdriver 3)

  • ../_images/sphx_glr_plot_scr_001.png
  • ../_images/sphx_glr_plot_scr_002.png
  • ../_images/sphx_glr_plot_scr_003.png

Out:

================================= File Info =================================
Name: sio2_SCR.nc
Directory: /Users/gmatteo/git_repos/abipy/abipy/data/refs/sio2_screening
Size: 426.16 kb
Access Time: Sat Feb 22 16:01:52 2020
Modification Time: Wed Mar 20 16:53:35 2019
Change Time: Wed Mar 20 16:53:35 2019

================================= Structure =================================
Full Formula (Si3 O6)
Reduced Formula: SiO2
abc   :   4.913040   4.913040   5.404630
angles:  90.000000  90.000000 120.000000
Sites (9)
  #  SP         a       b          c
---  ----  ------  ------  ---------
  0  Si     0.465   0       0
  1  Si     0       0.465   0.666667
  2  Si    -0.465  -0.465   0.333333
  3  O      0.415   0.272   0.12
  4  O     -0.143  -0.415   0.453333
  5  O     -0.272   0.143   0.786667
  6  O      0.143  -0.272  -0.12
  7  O      0.272   0.415   0.546667
  8  O     -0.415  -0.143   0.213333

Abinit Spacegroup: spgid: 0, num_spatial_symmetries: 6, has_timerev: True, symmorphic: True

====================== K-points for screening function ======================
0) [+0.000, +0.000, +0.000], weight: 0.000
1) [+0.250, +0.000, +0.000], weight: 0.000
2) [+0.500, +0.000, +0.000], weight: 0.000
3) [+0.250, +0.250, +0.000], weight: 0.000
4) [+0.000, +0.000, +0.333], weight: 0.000
5) [+0.250, +0.000, +0.333], weight: 0.000
6) [+0.500, +0.000, +0.333], weight: 0.000
7) [-0.250, +0.000, +0.333], weight: 0.000
8) [+0.250, +0.250, +0.333], weight: 0.000

Number of G-vectors in screening matrices: 9
Number of frequencies: 35 (real: 30, imaginary: 5)
Setting Fermi energy to zero since `fermie_energy` is not initialized in Abinit v8.2
/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()
/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()
/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()

import abipy.data as abidata
from abipy.abilab import abiopen

with abiopen(abidata.ref_file("sio2_SCR.nc")) as ncfile:
    # The SCR file contains a structure and electron bands in the IBZ.
    # We can thus use the ebands object to plot bands + DOS.
    print(ncfile)

    edos = ncfile.ebands.get_edos()
    ncfile.ebands.plot_with_edos(edos, title="KS energies used to compute the SCR file.")

    # sphinx_gallery_thumbnail_number = 2
    ncfile.plot_emacro(title="Macroscopic dielectric function of $SiO_2$ with local-field effects.")

    ncfile.plot_eelf(title="Electron Energy Loss Function of $SiO_2$")

Total running time of the script: ( 0 minutes 0.483 seconds)

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