:orphan:

.. _flow-gallery:

Flow Gallery
============

This gallery contains python scripts to generate AbiPy flows from the command line.

Run the scripts to generate the directory with the flow, then use the :ref:`abirun.py` script to execute the flow.
Alternatively, one can use the ``-s`` option to generate the flow and run it immediately with the scheduler.
Use ``--help`` for further information on the available options.

Note that the figures can only show the **initial configuration of the Flow**.
Additional Works generated at runtime won't be displayed.
To visualize the entire Flow, you need to run the script and then use::

    abirun.py FLOWDIR graphviz

where `FLOWDIR` is the directory of the Flow.

.. warning::

    The following examples show how to use python and the AbiPy API to generate and run
    Abinit calculations in a semi-automatic way.
    These examples **are not supposed to produce physically meaningful results**
    as input parameters are usually underconverged.



.. raw:: html

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

.. thumbnail-parent-div-open

.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Flow to compute the band structure of silicon.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_si_ebands_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_si_ebands.py`

.. raw:: html

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


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example show how to build a flow to compute the band structure and the DOS of silicon. Input files are automatically generated with factory functions designed for automatic calculations.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_ht_si_ebands_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_ht_si_ebands.py`

.. raw:: html

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


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Calculation of the band structure of Fe with and without magnetization, including L-projected (FATBANDS and FATDOS)">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_fe_ebands_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_fe_ebands.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Band structure w/wo magnetization</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute the band structure of GaAs with and without spin-orbit term. We build two BandStructureWork objects inside a loop over nspinor in [1, 2]">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_gaas_ebands_soc_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_gaas_ebands_soc.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Band structure with/without SOC</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Calculation of the BSE spectrum with the high-throuhput interface (factory functions).">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_ht_si_bsemdf_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_ht_si_bsemdf.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Bethe-Salpeter flow with factory functions</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute the Born effective charges and the dielectric tensors (e0, einf) of AlAs with AbiPy flows. We perform multiple calculations by varying the number of k-points to analyze the convergence of the results wrt nkpt.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_becs_and_epsilon_vs_kpts_new_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_becs_and_epsilon_vs_kpts_new.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Born effective charges and dielectric tensors with DFPT</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Flow to compute conductivity in metals.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_conducwork_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_conducwork.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Conductivity in metals</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This examples shows how to build a flow to compute the phonon band structure in a metallic system (MgB2) with different k-point samplings and values of the electronic smearing tsmear.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_mgb2_phonons_nkpt_tsmear_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_mgb2_phonons_nkpt_tsmear.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Convergence of phonons in metals wrt ngkpt and tsmear</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This examples shows how to build a Flow to compute the band structure and the electron DOS of MgB2 with different k-point samplings.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_mgb2_edoses_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_mgb2_edoses.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Convergence studies of e-DOS wrt ngkpt</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="In this example,">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_gs_vs_kpts_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_gs_vs_kpts.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Convergence study with different k-meshes</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute the luminescent properties of an Eu-doped phosphor. It uses a 36 atoms cell of SrLiAl3N4. Two non-equivalent Sr sites are available for Eu, resulting in two independent LumiWork. The creation of the supercells is done with make_doped_supercell().">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_lumi_Eu_doped_SLA_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_lumi_Eu_doped_SLA.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Delta SCF calculation: luminescence of an Eu-doped phosphor</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute the luminescent properties of the NV- center in diamond. It uses a 64-atom supercell, where one C atom is replaced by one N atom and one vacancy is created. See Fig.3 of https://doi.org/10.1103/PhysRevB.104.045303 for the setting of the electron occupation in the ground/excited state.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_lumi_NV_center_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_lumi_NV_center.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Delta SCF calculation: luminescence of the NV- center in diamond</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Flow to compute effective masses with DFPT. Two options are available:">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_effmass_dfpt_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_effmass_dfpt.py`

.. raw:: html

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


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Flow to compute effective masses with finite difference methods. Derivatives are computed along lines in k-space.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_effmass_finitediff_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_effmass_finitediff.py`

.. raw:: html

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


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to use AbiPy to calculate physical properties related to strain for an insulator.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_elastic_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_elastic.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Elastic constants and piezoelectric tensor with DFPT</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Flow to compute the equation of state by fitting E(V) at T = 0.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_eos_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_eos.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Equation of state</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute the dynamical matrix of GaP on a user-defined q-mesh including Born effective charges, the macroscopic dielectric matric and the dynamical quadrupoles Q*. The final results (out_DDB, out_DVDB) will be produced automatically at the end of the run and saved in flow_phonons_with_quad/outdata/.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_flexoelectric_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_flexoelectric.py`

.. raw:: html

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


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Warning: This code is still under development. This example shows to run calculations with the ZSISA quasi-harmonic approximation and two degrees of freedom.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_qha_2d_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_qha_2d.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Flow for QHA calculations with two DOFs</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This examples shows how to compute temperature-dependent lattice parameters, thermal expansion coefficients and relaxed-ions temperature-dependent elastic constants using the ZSISA-QHA method. External pressure can be included as well.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_qha_zsisa_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_qha_zsisa.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Flow for ZSISA calculations</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="See [Phys. Rev. B 110, 014103](https://doi.org/10.1103/PhysRevB.110.014103)">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_qha_vzsisa_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_qha_vzsisa.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Flow for v-ZSISA-QHA calculations</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="G0W0 convergence study wrt ecuteps and the number of bands in W.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_gwconv_ecuteps_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_gwconv_ecuteps.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">G0W0 convergence study</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This script shows how to compute the G0W0 corrections in silicon. More specifically, we build a flow to analyze the convergence of the QP corrections wrt to the number of bands in the self-energy. More complicated convergence studies can be implemented on the basis of this example.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_si_g0w0_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_si_g0w0.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">G0W0 flow with convergence study wrt nband</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="G0W0 corrections with the HT interface.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_ht_si_g0w0ppm_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_ht_si_g0w0ppm.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">G0W0 flow with factory functions</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This script shows how to compute the G0W0 corrections in silicon. More specifically, we build a flow to analyze the convergence of the QP corrections wrt to the number of bands in the self-energy. More complicated convergence studies can be implemented on the basis of this example.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_gwr_g0w0_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_gwr_g0w0.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">GWR flow with convergence studies</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This script compute the Grüneisen parameters (derivative of frequencies wrt Volume) using finite differences and the phonons obtained with the DFPT part of Abinit. The Anaddb input file needed to compute Grüneisen parameters will be generated in the outdata directory of the flow.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_gruneisen_abinit_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_gruneisen_abinit.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Gruneisen parameters with DFPT phonons and finite difference</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This flow computes the phonon linewidths and the isotropic Eliashberg function in Al.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_eph_al_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_eph_al.py`

.. raw:: html

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


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute the KS + U band structure of NiO with PAW for several values of U and J.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_ldaus_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_ldaus.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">KS + U calculations</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Flow to compute non-linear optical properties with DFPT (static limit).">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_nonlinear_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_nonlinear.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Non-linear optical properties with DFPT</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to create a Flow to compute optical spectra with optic (independent particle approximation, no local field effects) and perform a convergence study with respect to the k-point sampling.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_optic_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_optic.py`

.. raw:: html

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


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This flow computes the phonon-limited mobility in AlAs using different dense k/q meshes.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_eph_mob_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_eph_mob.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Phonon-limited mobilities in semiconductors</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute the dynamical matrix of GaP on a user-defined q-mesh including Born effective charges, the macroscopic dielectric matrix and the dynamical quadrupoles Q*. The final results (out_DDB, out_DVDB) will be produced automatically at the end of the run and saved in flow_phonons_with_quad/outdata/.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_phonons_with_quad_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_phonons_with_quad.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Phonons + dynamical quadrupoles</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute the phonon band structure of AlAs with AbiPy flows. Symmetries are taken into account: only q-points in the IBZ are generated and for each q-point only the independent atomic perturbations are computed.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_phonons_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_phonons.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Phonons with DFPT</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to use WFQ files to compute phonons on a q-mesh that is not necessarily commensurate with the k-mesh used for electrons.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_phonons_wkq_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_phonons_wkq.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Phonons with WFQ files (q-mesh denser than k-mesh)</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute phonon frequencies with phonopy (supercells and finite-difference method).">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_phonopy_si_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_phonopy_si.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Phonopy with AbiPy flow</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This script shows how to perform a Raman calculation with excitonic effects included with the Bethe-Salpeter formalism.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_raman_bse_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_raman_bse.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Raman with BSE and frozen phonon</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This script shows how to perform a Raman calculation with excitonic effects included with the BSE formalism.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_raman_optic_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_raman_optic.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Raman with independent-particle approximation (optic)</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This script shows how to perform a structural relaxation followed by a band structure calculation">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_relax_and_ebands_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_relax_and_ebands.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Relaxation + bands</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This script shows how to perform a structural relaxation in two steps:">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_relax_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_relax.py`

.. raw:: html

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


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to build a very simple Flow for the structural relaxation of SiC. One could use a similar logic to perform multiple relaxations with different input parameters.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_sic_relax_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_sic_relax.py`

.. raw:: html

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


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="In this example, we employ the relaxation algorithms implemented in Abinit (``ionmov`` and optcell) to find the equilibrium configuration of GaN (atomic positions and lattice vectors). The relaxation is done with different k-meshes to monitor the convergence of the results. You will observe a change of the equilibrium parameters with respect to the k-point mesh.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_relax_vs_kpts_tsmear_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_relax_vs_kpts_tsmear.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Relaxation of Al with different k-meshes and tsmear</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="In this example, we employ the relaxation algorithms implemented in Abinit (``ionmov`` and optcell) to find the equilibrium configuration of GaN (atomic positions and lattice vectors). The relaxation is performed with different k-meshes to monitor the convergence of the results. You will observe a change of the equilibrium parameters with respect to the k-point mesh.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_relax_vs_kpts_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_relax_vs_kpts.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Relaxation with different k-meshes</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to build a flow for NSCF calculations in which the dependency is given by an external density file.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_from_files_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_from_files.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Starting a Flow from external files</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Electronic band structure of silicon in a distorted geometry (frozen phonon at q=0)">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_phfrozen_ebands_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_phfrozen_ebands.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">e-Bands with frozen phonon</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Flow to estimate the zero-point renormalization at the band edges using the generalized Frohlich model. T The flow uses DFPT to compute the effective masses at the band edges (automatically detected by performing a NSCF run with a k-path), BECS, eps_inf and phonon frequencies at Gamma.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_frohlich_zpr_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_frohlich_zpr.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">e-ph ZPR at the band edges with the generalized Frohlich model</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Flow to estimate the zero-point renormalization at the band edges using the generalized Frohlich model. The flow uses DFPT to compute">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_frohlich_zpr_from_ddb_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_frohlich_zpr_from_ddb.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">e-ph ZPR of band edges with generalized Frohlich model</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute the e-ph matrix elements in AlAs along a q-path with AbiPy flows. The final results are stored in the GKQ.nc file (one file for q-point) in the outdata of each task.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_gkq_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_gkq.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">e-ph matrix elements along a q-path</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example demonstrates how to compute electron-phonon (e-ph) matrix elements along a specified q-path, either by explicitly calculating the self-consistent potential perturbations (Δq Vscf) for each q-point using ab initio results, or by employing Fourier interpolation techniques starting from a coarse q-point mesh.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_eph_qpath_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_eph_qpath.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">e-ph matrix elements along q-path</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute e-ph scattering potentials along a q-path, merge the POT files in the DVDB file and finally use the DVDB and the DDB file to analyze the average over the unit cell of the periodic part as a function of q.">

.. only:: html

  .. image:: /flow_gallery/images/thumb/sphx_glr_run_eph_pot_thumb.png
    :alt:

  :ref:`sphx_glr_flow_gallery_run_eph_pot.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">e-ph scattering potentials</div>
    </div>


.. thumbnail-parent-div-close

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_si_ebands
   /flow_gallery/run_ht_si_ebands
   /flow_gallery/run_fe_ebands
   /flow_gallery/run_gaas_ebands_soc
   /flow_gallery/run_ht_si_bsemdf
   /flow_gallery/run_becs_and_epsilon_vs_kpts_new
   /flow_gallery/run_conducwork
   /flow_gallery/run_mgb2_phonons_nkpt_tsmear
   /flow_gallery/run_mgb2_edoses
   /flow_gallery/run_gs_vs_kpts
   /flow_gallery/run_lumi_Eu_doped_SLA
   /flow_gallery/run_lumi_NV_center
   /flow_gallery/run_effmass_dfpt
   /flow_gallery/run_effmass_finitediff
   /flow_gallery/run_elastic
   /flow_gallery/run_eos
   /flow_gallery/run_flexoelectric
   /flow_gallery/run_qha_2d
   /flow_gallery/run_qha_zsisa
   /flow_gallery/run_qha_vzsisa
   /flow_gallery/run_gwconv_ecuteps
   /flow_gallery/run_si_g0w0
   /flow_gallery/run_ht_si_g0w0ppm
   /flow_gallery/run_gwr_g0w0
   /flow_gallery/run_gruneisen_abinit
   /flow_gallery/run_eph_al
   /flow_gallery/run_ldaus
   /flow_gallery/run_nonlinear
   /flow_gallery/run_optic
   /flow_gallery/run_eph_mob
   /flow_gallery/run_phonons_with_quad
   /flow_gallery/run_phonons
   /flow_gallery/run_phonons_wkq
   /flow_gallery/run_phonopy_si
   /flow_gallery/run_raman_bse
   /flow_gallery/run_raman_optic
   /flow_gallery/run_relax_and_ebands
   /flow_gallery/run_relax
   /flow_gallery/run_sic_relax
   /flow_gallery/run_relax_vs_kpts_tsmear
   /flow_gallery/run_relax_vs_kpts
   /flow_gallery/run_from_files
   /flow_gallery/run_phfrozen_ebands
   /flow_gallery/run_frohlich_zpr
   /flow_gallery/run_frohlich_zpr_from_ddb
   /flow_gallery/run_gkq
   /flow_gallery/run_eph_qpath
   /flow_gallery/run_eph_pot


.. 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: flow_gallery_python.zip </flow_gallery/flow_gallery_python.zip>`

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

      :download:`Download all examples in Jupyter notebooks: flow_gallery_jupyter.zip </flow_gallery/flow_gallery_jupyter.zip>`


.. only:: html

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

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