:orphan:

.. _plot-gallery:

AbiPy Gallery
=============

There are a variety of ways to use the AbiPy post-processing tools,
and some of them are illustrated in the examples in this directory.
These examples represent an excellent starting point if you need  to implement
a customized script to solve your particular problem.
Keep in mind, however, that simple visualization tasks can be easily 
automated by just issuing in the terminal::

    abiopen.py FILE --expose

to generate a predefined list of **matplotlib** plots.
To activate the plotly version (if available) use:

.. code-block:: shell

    abiopen.py FILE --plotly

Note also that one can generate jupyter-lab notebooks directly from the command line with
abiopen.py_ and the command::

    abiopen.py FILE -nb

Add `--classic-notebook` if you prefer classic jupyter notebooks.

Finally, use one of the options of the abiview.py_ script to plot the results automatically.



.. raw:: html

    <div class="sphx-glr-thumbnails">

.. thumbnail-parent-div-open

.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the phonon band structure of AlAs. See tutorial/lesson_rf2.html">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_phonons_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_phonons.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">AlAs Phonon bands</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to analyze the wannier90 results using the ABIWAN.nc netcdf file produced by Abinit when calling wannier90 in library mode. Use abiopen FILE.wout for a command line interface and the --expose option to generate matplotlib figures automatically.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_wannier90_abiwan_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_wannier90_abiwan.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Band structure interpolation with Wannier functions</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot a band structure using the eigenvalues stored in the GSR file produced at the end of the GS run.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_ebands_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_ebands.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Band structure plot</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute the DOS and plot a band structure with DOS using two GSR files.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_ebands_edos_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_ebands_edos.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Bands + DOS</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the macroscopic dielectric function (MDF) computed in the Bethe-Salpeter code.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_mdf_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_mdf.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Bethe-Salpeter</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to display the Brillouin zone with matplotlib or plotly.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_bz_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_bz.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Brillouin zone</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the results of the DFPT self-consistent cycle reported in the main output file.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_dfpt_cycle_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_dfpt_cycle.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">DFPT SCF cycle</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the generalized phonon DOS with the mean square displacement tensor in cartesian coords and how to calculate Debye Waller factors as a function of temperature.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_phonons_msqd_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_phonons_msqd.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Debye-Waller and generalized phonon DOS</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to analyze the electronic density stored in the DEN.nc file.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_den_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_den.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Density File</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This examples shows how to plot the macroscopic dielectric function computed in the GW code (optdriver 3)">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_scr_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_scr.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Dielectric function with LFE</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to use finite differences to compute effective masses and plot the data.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_effmass_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_effmass.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Effective masses with finite diff</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute the DOS from the eigenvalues stored in the WFK file with the gaussian method.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_edos_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_edos.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Electron DOS</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to use seaborn or plotly to draw a box plot showing the distributions of eigenvalues with respect to the band index.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_ebands_boxplot_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_ebands_boxplot.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Electron bands box plot</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot several band structures on a grid.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_ebands_grid_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_ebands_grid.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">ElectronBandsPlotter</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot several Electron Dos on a grid using the results stored in a GSR.nc file.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_edos_grid_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_edos_grid.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">ElectronDosPlotter</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the Eliashberg function a2F(w) and the total e-ph coupling strenght in metals.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_a2f_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_a2f.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Eliashberg function</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to use the Function1D object to analyze and plot results.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_funcs_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_funcs.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Function1D object</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This examples shows how to plot the G0W0 spectral functions A(w) at the gamma point. See also lesson tgw2_4">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_gw_spectral_functions_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_gw_spectral_functions.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">G0W0 spectral function</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to use the SigresRobot to visualize the convergence of the QP results stored in the SIGRES.nc files produced by the GW code (sigma run).">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_qpconvergence_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_qpconvergence.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">GW Convergence</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to interpolate the GW corrections and use the interpolated values to correct the KS band structure computed on a high symmetry k-path and the KS energies of a k-mesh. Finally, the KS and the GW results are plotted with matplotlib.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_qpbands_with_interpolation_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_qpbands_with_interpolation.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">GW corrections</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to generate an energy-dependent scissors operator by fitting the GW corrections as function of the KS eigenvalues. We then use the scissors operator to correct the KS band structure computed on a high symmetry k-path. Finally, the LDA and the QPState band structure are plotted with matplotlib.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_qpbands_with_scissor_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_qpbands_with_scissor.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">GW with scissors operator</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to visualize the results produced by the GWR code.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_gwr_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_gwr.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">GWR results</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the results of the GS self-consistent cycle reported in the main output file.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_gscycle_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_gscycle.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Ground-state SCF cycle</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to analyze the Gruneisen parameters computed by anaddb via finite difference. See also v8/Input/t45.in">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_gruneisen_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_gruneisen.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Gruneisen parameters</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the infrared spectrum of a polar semiconductor (AlAs) from the DDB file  See tutorial/lesson_rf2.html">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_phonons_infrared_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_phonons_infrared.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Infrared spectrum of AlAs</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the longitudinal part of the Interatomic Force Constants in real-space starting from a DDB file.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_ifcs_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_ifcs.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Interatomic Force Constants</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how plot the different contributions to the electronic joint density of states of Silicon.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_ejdos_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_ejdos.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Joint Density of States</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to extract energies along a k-path from a calculation done with a (dense) IBZ sampling.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_kpath_from_ibz_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_kpath_from_ibz.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">K-path from IBZ</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the LM-projected fatbands. The FATBANDS file must have benn produced with prtdos 3 and prtdosm 1.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_efatbands_lm_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_efatbands_lm.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">LM-fatbands</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to analyze the output files produced by Lobster code &lt;&lt;http://schmeling.ac.rwth-aachen.de/cohp/&gt;">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_lobster_files_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_lobster_files.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Lobster COHP/COP/DOS</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to analyze the COHPCAR file produced by Lobster code &lt;http://schmeling.ac.rwth-aachen.de/cohp/&gt;">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_lobster_cohp_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_lobster_cohp.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Lobster COHPCAR</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to post-process the results of a LumiWork following a one-dimensional configuration coordinate model (1D-CCM). Based on NV- center in diamond (64 atoms supercell).">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_lumi_1D_nv_center_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_lumi_1D_nv_center.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Luminescent properties (1D-CCM)</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to post-process the results of a LumiWork following a one-dimensional configuration coordinate model (1D-CCM). Based on a Eu-doped phosphor SrAlLi3N4:Eu presenting two non-equivalent sites for Eu.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_lumi_1D_Eu_doped_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_lumi_1D_Eu_doped.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Luminescent properties (1D-CCM)</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="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">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_efatbands_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_efatbands.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">MgB2 fatbands</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to analyze multiple MDF files.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_multiple_mdf_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_multiple_mdf.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Multiple Bethe-Salpeter calculations</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to analyze the results of multiple structure relaxations with the HIST robot.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_multiple_hist_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_multiple_hist.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Multiple Structural relaxations</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute and plot multiple electron DOSes obtained with different values of the gaussian broadening.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_edos_vs_broad_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_edos_vs_broad.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Multiple e-DOSes</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot several phonon band structures on a grid.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_phbands_grid_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_phbands_grid.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Multiple phonon bands</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot several phonon band structures on a grid.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_phbands_nkpt_tsmear_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_phbands_nkpt_tsmear.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Multiple phonon bands with DDB robot</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the optical properties computed by optic within the independent-particle approximation, no local-field effects and no excitonic effects.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_optic_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_optic.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Optic results</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the phonon band structure of AlAs with plotly. See tutorial/lesson_rf2.html">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plotly_phbands_and_dos_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plotly_phbands_and_dos.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Phonon Band structures (Plotly version)</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the phonon band structure of AlAs. without the LO-TO splitting. See also tutorial/lesson_rf2.html">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_phbands_and_dos_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_phbands_and_dos.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Phonon band structures with LO-TO</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the phonon band structure of AlAs including the LO-TO splitting. See also tutorial/lesson_rf2.html">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_phonons_lo_to_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_phonons_lo_to.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Phonon bands with LO-TO from PHBST.nc</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot a phonon band structure with and without enforcing the acoustic sum rule (ASR). Both matplotlib and plotly plots are supported.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_ddb_asr_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_ddb_asr.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Phonon bands with/without the ASR</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to use the DdbRobot to analyze the convergence of eps_inf, BECS, phonons and dynamical quadrupole with respect to the number of k-points.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_ddb_convergence_alas_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_ddb_convergence_alas.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Phonon convergence of ε∞, BECS, phonons and quadrupoles</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the phonon fatbands of AlAs. See tutorial/lesson_rf2.html">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_phonon_fatbands_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_phonon_fatbands.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Phonon fatbands</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the convergence of scalar quantities wrt to one independent variable. For instance, the convergence of the energy per atom with the cutoff energy ecut.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_convergence_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_convergence.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Plot convergence</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to parse the output file produced by lruj and plot the results">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_lruj_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_lruj.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Plot the LRUJ results</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the potentials stored in netcdf files. Use the input variables prtpot, prtvha, prtvhxc, prtvxc with iomode 3 to produce these files at the end of the SCF-GS run.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_potentials_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_potentials.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Potentials</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot several phonon DOS on a grid. We phonon DOS file produced by anaddb:">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_phdos_grid_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_phdos_grid.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Projected phonon DOS</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the projected phonon DOS (PJDOS) of AlAs. See tutorial/lesson_rf2.html">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_phonon_pjdos_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_phonon_pjdos.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Projected phonon DOS</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to use the GSR.nc and PHDOS.nc files computed with different volumes to compute thermodynamic properties within the quasi-harmonic approximation.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_qha_2d_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_qha_2d.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">QHA_2D method</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to use the GSR.nc and PHDOS.nc files computed with different volumes to compute thermodynamic properties within the quasi-harmonic approximation.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_qha_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_qha.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Quasi-harmonic approximation</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to use the GSR.nc and PHDOS.nc files computed with different volumes to analyze the convergence of QHA thermodynamic properties with respect to the number of q-points used to compute the phonon DOS.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_qha_vs_qmesh_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_qha_vs_qmesh.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Quasi-harmonic approximation (convergence wrt Q-mesh)</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to use the GSR.nc and PHDOS.nc files computed with different volumes to compute thermodynamic properties within the v-ZSISA approximation.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_qha_vzsisa_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_qha_vzsisa.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Quasi-harmonic approximation with v-ZSISA</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This examples shows how to plot the matrix elements of the inverse dielectric function stored in the SCR file (optdriver 3) See also plot_scr.py for the optical spectrum.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_scr_matrix_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_scr_matrix.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">SCR matrix</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to visualize the QP results stored in the SIGRES produced by the GW code (sigma run)">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_qps_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_qps.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">SIGRES file (GW)</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute the speed of sound by fitting phonon frequencies along selected directions by linear least-squares fit. For a command line interface use:">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_speed_of_sound_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_speed_of_sound.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Speed of Sound</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the band structure of nickel using the eigenvalues stored in the GSR file produced at the end of the GS run.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_ebands_spin_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_ebands_spin.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Spin-polarized e-bands</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to analyze the results of a structure relaxation using the HIST.nc file.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_hist_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_hist.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Structural relaxation</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute and plot thermodynamic properties within the harmonic approximation using the phonon DOS produced by anaddb.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_phthermo_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_phthermo.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Thermodynamic properties</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the results produced by fold2bloch. See &lt;http://www.abinit.org/doc/helpfiles/for-v8.0/tutorial/lesson_fold2Bloch.html&gt;">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_fold2bloch_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_fold2bloch.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Unfolding with fold2bloch</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the convergence of the wannierization cycle using the .wout file produced by wannier90. Use abiopen FILE.wout for a command line interface and the --expose option to generate matplotlib figures automatically.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_wannier90_wout_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_wannier90_wout.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Wannier90 wout file</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to analyze the wavefunctions stored in the WFK.nc file.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_wfk_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_wfk.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Wavefunction file</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the X-ray diffraction pattern with pymatgen">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_xrd_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_xrd.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">X-ray diffraction pattern</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot a particular &quot;band&quot; in 3D with matplotlib scatter3D. The color of the point gives the energy of the state wrt to the Fermi level.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_ebands_scatter3d_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_ebands_scatter3d.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">e-bands scatter3d</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to use the GPATH.nc file produced by ABINIT to plot e-ph matrix elements along a path in the BZ.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_gpath_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_gpath.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">e-ph matrix along a path in the BZ</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to visualize the SCGW QP amplitudes in the KS basis set.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_scqpgw_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_scqpgw.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">self-consistent GW</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to plot the L-projected fatbands of Ni using the results stored in the FATBANDS.nc files produced with prtdos 3.">

.. only:: html

  .. image:: /gallery/images/thumb/sphx_glr_plot_efatbands_spin_thumb.png
    :alt:

  :ref:`sphx_glr_gallery_plot_efatbands_spin.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">spin-polarized fatbands</div>
    </div>


.. thumbnail-parent-div-close

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /gallery/plot_phonons
   /gallery/plot_wannier90_abiwan
   /gallery/plot_ebands
   /gallery/plot_ebands_edos
   /gallery/plot_mdf
   /gallery/plot_bz
   /gallery/plot_dfpt_cycle
   /gallery/plot_phonons_msqd
   /gallery/plot_den
   /gallery/plot_scr
   /gallery/plot_effmass
   /gallery/plot_edos
   /gallery/plot_ebands_boxplot
   /gallery/plot_ebands_grid
   /gallery/plot_edos_grid
   /gallery/plot_a2f
   /gallery/plot_funcs
   /gallery/plot_gw_spectral_functions
   /gallery/plot_qpconvergence
   /gallery/plot_qpbands_with_interpolation
   /gallery/plot_qpbands_with_scissor
   /gallery/plot_gwr
   /gallery/plot_gscycle
   /gallery/plot_gruneisen
   /gallery/plot_phonons_infrared
   /gallery/plot_ifcs
   /gallery/plot_ejdos
   /gallery/plot_kpath_from_ibz
   /gallery/plot_efatbands_lm
   /gallery/plot_lobster_files
   /gallery/plot_lobster_cohp
   /gallery/plot_lumi_1D_nv_center
   /gallery/plot_lumi_1D_Eu_doped
   /gallery/plot_efatbands
   /gallery/plot_multiple_mdf
   /gallery/plot_multiple_hist
   /gallery/plot_edos_vs_broad
   /gallery/plot_phbands_grid
   /gallery/plot_phbands_nkpt_tsmear
   /gallery/plot_optic
   /gallery/plotly_phbands_and_dos
   /gallery/plot_phbands_and_dos
   /gallery/plot_phonons_lo_to
   /gallery/plot_ddb_asr
   /gallery/plot_ddb_convergence_alas
   /gallery/plot_phonon_fatbands
   /gallery/plot_convergence
   /gallery/plot_lruj
   /gallery/plot_potentials
   /gallery/plot_phdos_grid
   /gallery/plot_phonon_pjdos
   /gallery/plot_qha_2d
   /gallery/plot_qha
   /gallery/plot_qha_vs_qmesh
   /gallery/plot_qha_vzsisa
   /gallery/plot_scr_matrix
   /gallery/plot_qps
   /gallery/plot_speed_of_sound
   /gallery/plot_ebands_spin
   /gallery/plot_hist
   /gallery/plot_phthermo
   /gallery/plot_fold2bloch
   /gallery/plot_wannier90_wout
   /gallery/plot_wfk
   /gallery/plot_xrd
   /gallery/plot_ebands_scatter3d
   /gallery/plot_gpath
   /gallery/plot_scqpgw
   /gallery/plot_efatbands_spin


.. only:: html

  .. container:: sphx-glr-footer sphx-glr-footer-gallery

    .. container:: sphx-glr-download sphx-glr-download-python

      :download:`Download all examples in Python source code: gallery_python.zip </gallery/gallery_python.zip>`

    .. container:: sphx-glr-download sphx-glr-download-jupyter

      :download:`Download all examples in Jupyter notebooks: gallery_jupyter.zip </gallery/gallery_jupyter.zip>`


.. only:: html

 .. rst-class:: sphx-glr-signature

    `Gallery generated by Sphinx-Gallery <https://sphinx-gallery.github.io>`_