LM-fatbandsΒΆ

This example shows how to plot the LM-projected fatbands. The FATBANDS file must have benn produced with prtdos 3 and prtdosm 1.

../_images/sphx_glr_plot_efatbands_lm_001.png

Out:

================================= File Info =================================
Name: ni_kpath_FATBANDS.nc
Directory: /Users/gmatteo/git_repos/abipy/abipy/data/refs/ni_ebands
Size: 619.35 kb
Access Time: Sat Feb 22 16:02:16 2020
Modification Time: Wed Mar 20 16:53:35 2019
Change Time: Wed Mar 20 16:53:35 2019

================================= Structure =================================
Full Formula (Ni1)
Reduced Formula: Ni
abc   :   2.489016   2.489016   2.489016
angles:  60.000000  60.000000  60.000000
Sites (1)
  #  SP      a    b    c
---  ----  ---  ---  ---
  0  Ni      0    0    0

Abinit Spacegroup: spgid: 225, num_spatial_symmetries: 48, has_timerev: True, symmorphic: False

============================== Electronic Bands ==============================
================================= Structure =================================
Full Formula (Ni1)
Reduced Formula: Ni
abc   :   2.489016   2.489016   2.489016
angles:  60.000000  60.000000  60.000000
Sites (1)
  #  SP      a    b    c
---  ----  ---  ---  ---
  0  Ni      0    0    0

Abinit Spacegroup: spgid: 225, num_spatial_symmetries: 48, has_timerev: True, symmorphic: False

Number of electrons: 18.0, Fermi level: 11.296 (eV)
nsppol: 2, nkpt: 101, mband: 12, nspinor: 1, nspden: 2
smearing scheme: gaussian, tsmear_eV: 0.204, occopt: 7

=============================== Fatbands Info ===============================
prtdos: 3, prtdosm: 1, mbesslang: 5, pawprtdos: 0, usepaw: 0
nsppol: 2, nkpt: 101, mband: 12

  Idx  Symbol    Reduced_Coords             Lmax    Ratsph [Bohr]  Has_Atom
-----  --------  -----------------------  ------  ---------------  ----------
    0  Ni        0.00000 0.00000 0.00000       4                2  Yes
/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.abilab as abilab
import abipy.data as abidata

fbnc_kpath = abilab.abiopen(abidata.ref_file("ni_kpath_FATBANDS.nc"))
print(fbnc_kpath)

# NC files have contributions up to L = 4 (g channel)
# but here we are intererested in s,p,d terms only so we use the optional argument lmax
lmax = 2

# we are not interested in a small energy window around the Fermi level.
elims = [-1.5, +1]

# and a subset of bands (remember that in python we start to count from 0)
blist = list(range(4, 10))

# Plot fatbands with LM character up to lmax.
# The grid contains (lmax + 1) columns, each column has (2l + 1) subplots
# corresponding to the LM character for M in [-l, -l-1, ... 0, 1, +l].
fbnc_kpath.plot_fatbands_mview(iatom=0, fact=1.5, lmax=lmax,
                               ylims=elims, blist=list(range(4, 10)),
                               title="LM fatbands for atom index 0")

fbnc_kpath.close()

Total running time of the script: ( 0 minutes 2.273 seconds)

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