.. DO NOT EDIT. .. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY. .. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE: .. "gallery/plot_efatbands.py" .. LINE NUMBERS ARE GIVEN BELOW. .. only:: html .. note:: :class: sphx-glr-download-link-note Click :ref:`here ` to download the full example code or to run this example in your browser via Binder .. rst-class:: sphx-glr-example-title .. _sphx_glr_gallery_plot_efatbands.py: MgB2 fatbands ============= This example shows how to plot the L-projected fatbands of MgB2 using the FATBANDS.nc files produced by abinit with prtdos 3. See also PhysRevLett.86.4656 .. GENERATED FROM PYTHON SOURCE LINES 10-77 .. rst-class:: sphx-glr-horizontal * .. image:: /gallery/images/sphx_glr_plot_efatbands_001.png :alt: plot efatbands :class: sphx-glr-multi-img * .. image:: /gallery/images/sphx_glr_plot_efatbands_002.png :alt: type=B, type=Mg :class: sphx-glr-multi-img * .. image:: /gallery/images/sphx_glr_plot_efatbands_003.png :alt: $l=s$, $l=p$, $l=d$ :class: sphx-glr-multi-img * .. image:: /gallery/images/sphx_glr_plot_efatbands_004.png :alt: Type: B, Type: Mg :class: sphx-glr-multi-img * .. image:: /gallery/images/sphx_glr_plot_efatbands_005.png :alt: $l=s$, $l=p$, $l=d$ :class: sphx-glr-multi-img * .. image:: /gallery/images/sphx_glr_plot_efatbands_006.png :alt: type=B, type=Mg :class: sphx-glr-multi-img * .. image:: /gallery/images/sphx_glr_plot_efatbands_007.png :alt: $l=s$, $l=p$, $l=d$ :class: sphx-glr-multi-img .. rst-class:: sphx-glr-script-out Out: .. code-block:: none ================================= File Info ================================= Name: mgb2_kpath_FATBANDS.nc Directory: /Users/gmatteo/git_repos/abipy/abipy/data/refs/mgb2_fatbands Size: 149.01 kb Access Time: Thu Feb 27 03:35:00 2020 Modification Time: Wed Mar 20 16:53:35 2019 Change Time: Wed Mar 20 16:53:35 2019 ================================= Structure ================================= Full Formula (Mg1 B2) Reduced Formula: MgB2 abc : 3.086000 3.086000 3.523000 angles: 90.000000 90.000000 120.000000 Sites (3) # SP a b c --- ---- -------- -------- --- 0 Mg 0 0 0 1 B 0.333333 0.666667 0.5 2 B 0.666667 0.333333 0.5 Abinit Spacegroup: spgid: 191, num_spatial_symmetries: 24, has_timerev: True, symmorphic: False ============================== Electronic Bands ============================== ================================= Structure ================================= Full Formula (Mg1 B2) Reduced Formula: MgB2 abc : 3.086000 3.086000 3.523000 angles: 90.000000 90.000000 120.000000 Sites (3) # SP a b c --- ---- -------- -------- --- 0 Mg 0 0 0 1 B 0.333333 0.666667 0.5 2 B 0.666667 0.333333 0.5 Abinit Spacegroup: spgid: 191, num_spatial_symmetries: 24, has_timerev: True, symmorphic: False Number of electrons: 8.0, Fermi level: 8.700 (eV) nsppol: 1, nkpt: 78, mband: 8, nspinor: 1, nspden: 1 smearing scheme: none (occopt 1), tsmear_eV: 0.272 Direct gap: Energy: 0.595 (eV) Initial state: spin: 0, kpt: [+0.350, +0.300, +0.000], weight: 0.000, band: 3, eig: 8.402, occ: 2.000 Final state: spin: 0, kpt: [+0.350, +0.300, +0.000], weight: 0.000, band: 4, eig: 8.997, occ: 0.000 Fundamental gap: Energy: 0.058 (eV) Initial state: spin: 0, kpt: [+0.333, +0.333, +0.000], name: K, weight: 0.000, band: 4, eig: 8.700, occ: 0.000 Final state: spin: 0, kpt: [+0.147, +0.000, +0.000], weight: 0.000, band: 4, eig: 8.758, occ: 0.000 Bandwidth: 14.314 (eV) Valence maximum located at: spin: 0, kpt: [+0.333, +0.333, +0.000], name: K, weight: 0.000, band: 4, eig: 8.700, occ: 0.000 Conduction minimum located at: spin: 0, kpt: [+0.147, +0.000, +0.000], weight: 0.000, band: 4, eig: 8.758, occ: 0.000 TIP: Call set_fermie_to_vbm() to set the Fermi level to the VBM if this is a non-magnetic semiconductor =============================== Fatbands Info =============================== prtdos: 3, prtdosm: 0, mbesslang: 5, pawprtdos: 0, usepaw: 0 nsppol: 1, nkpt: 78, mband: 8 Idx Symbol Reduced_Coords Lmax Ratsph [Bohr] Has_Atom ----- -------- ----------------------- ------ --------------- ---------- 0 Mg 0.00000 0.00000 0.00000 4 2 Yes 1 B 0.33333 0.66667 0.50000 4 2 Yes 2 B 0.66667 0.33333 0.50000 4 2 Yes ================================= File Info ================================= Name: mgb2_kmesh181818_FATBANDS.nc Directory: /Users/gmatteo/git_repos/abipy/abipy/data/refs/mgb2_fatbands Size: 480.70 kb Access Time: Thu Jul 16 16:17:23 2020 Modification Time: Wed Mar 20 16:53:35 2019 Change Time: Wed Mar 20 16:53:35 2019 ================================= Structure ================================= Full Formula (Mg1 B2) Reduced Formula: MgB2 abc : 3.086000 3.086000 3.523000 angles: 90.000000 90.000000 120.000000 Sites (3) # SP a b c --- ---- -------- -------- --- 0 Mg 0 0 0 1 B 0.333333 0.666667 0.5 2 B 0.666667 0.333333 0.5 Abinit Spacegroup: spgid: 191, num_spatial_symmetries: 24, has_timerev: True, symmorphic: False ============================== Electronic Bands ============================== ================================= Structure ================================= Full Formula (Mg1 B2) Reduced Formula: MgB2 abc : 3.086000 3.086000 3.523000 angles: 90.000000 90.000000 120.000000 Sites (3) # SP a b c --- ---- -------- -------- --- 0 Mg 0 0 0 1 B 0.333333 0.666667 0.5 2 B 0.666667 0.333333 0.5 Abinit Spacegroup: spgid: 191, num_spatial_symmetries: 24, has_timerev: True, symmorphic: False Number of electrons: 8.0, Fermi level: 6.851 (eV) nsppol: 1, nkpt: 370, mband: 8, nspinor: 1, nspden: 1 smearing scheme: cold smearing of N. Marzari with minimization of the bump (occopt 4), tsmear_eV: 0.816 =============================== Fatbands Info =============================== prtdos: 3, prtdosm: 0, mbesslang: 5, pawprtdos: 0, usepaw: 0 nsppol: 1, nkpt: 370, mband: 8 Idx Symbol Reduced_Coords Lmax Ratsph [Bohr] Has_Atom ----- -------- ----------------------- ------ --------------- ---------- 0 Mg 0.00000 0.00000 0.00000 4 2 Yes 1 B 0.33333 0.66667 0.50000 4 2 Yes 2 B 0.66667 0.33333 0.50000 4 2 Yes | .. code-block:: default import abipy.abilab as abilab import abipy.data as abidata # Open the file (alternatively one can use the shell and `abiopen.py FILE -nb` # to open the file in a jupyter notebook # This file has been produced on a k-path so it's not suitable for DOS calculations. fbnc_kpath = abilab.abiopen(abidata.ref_file("mgb2_kpath_FATBANDS.nc")) # Print file info (dimensions, variables ...) # Note that prtdos = 3, so LM decomposition is not available. print(fbnc_kpath) # Plot the k-points belonging to the path. fbnc_kpath.ebands.kpoints.plot() # 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 # Plot the electronic fatbands grouped by atomic type. fbnc_kpath.plot_fatbands_typeview(lmax=lmax, tight_layout=True) # For the plotly version use: fbnc_kpath.plotly_fatbands_typeview(lmax=lmax) # Plot the electronic fatbands grouped by L. fbnc_kpath.plot_fatbands_lview(lmax=lmax, tight_layout=True) # For the plotly version use: fbnc_kpath.plotly_fatbands_lview(lmax=lmax) # Now we read another FATBANDS file produced on 18x18x18 k-mesh fbnc_kmesh = abilab.abiopen(abidata.ref_file("mgb2_kmesh181818_FATBANDS.nc")) print(fbnc_kmesh) #fbnc_kmesh.ebands.kpoints.plot() # Plot the L-PJDOS grouped by atomic type. fbnc_kmesh.plot_pjdos_typeview(lmax=lmax, tight_layout=True) # For the plotly version use: fbnc_kmesh.plotly_pjdos_typeview(lmax=lmax) # Plot the L-PJDOS grouped by L. fbnc_kmesh.plot_pjdos_lview(lmax=lmax, tight_layout=True) # For the plotly version use: fbnc_kmesh.plotly_pjdos_lview(lmax=lmax) # Now we use the two netcdf files to produce plots with fatbands + PJDOSEs. # The data for the DOS is taken from pjdosfile. # sphinx_gallery_thumbnail_number = 6 fbnc_kpath.plot_fatbands_with_pjdos(pjdosfile=fbnc_kmesh, lmax=lmax, view="type", tight_layout=True) # For the plotly version use: fbnc_kpath.plotly_fatbands_with_pjdos(pjdosfile=fbnc_kmesh, lmax=lmax, view="type") # fatbands + PJDOS grouped by L fbnc_kpath.plot_fatbands_with_pjdos(pjdosfile=fbnc_kmesh, lmax=lmax, view="lview", tight_layout=True) # For the plotly version use: fbnc_kpath.plotly_fatbands_with_pjdos(pjdosfile=fbnc_kmesh, lmax=lmax, view="lview") fbnc_kpath.close() fbnc_kmesh.close() .. rst-class:: sphx-glr-timing **Total running time of the script:** ( 0 minutes 4.204 seconds) .. _sphx_glr_download_gallery_plot_efatbands.py: .. only :: html .. container:: sphx-glr-footer :class: sphx-glr-footer-example .. container:: binder-badge .. image:: images/binder_badge_logo.svg :target: https://mybinder.org/v2/gh/abinit/abipy/gh-pages?filepath=notebooks/gallery/plot_efatbands.ipynb :alt: Launch binder :width: 150 px .. container:: sphx-glr-download sphx-glr-download-python :download:`Download Python source code: plot_efatbands.py ` .. container:: sphx-glr-download sphx-glr-download-jupyter :download:`Download Jupyter notebook: plot_efatbands.ipynb ` .. only:: html .. rst-class:: sphx-glr-signature `Gallery generated by Sphinx-Gallery `_