:orphan:



.. _sphx_glr_flow_gallery:

.. _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-thumbcontainer" tooltip="Flow to compute the band structure of silicon.">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_si_ebands_thumb.png
     :alt: Band structure Flow

     :ref:`sphx_glr_flow_gallery_run_si_ebands.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_si_ebands

.. 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. Inp...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_ht_si_ebands_thumb.png
     :alt: Band structure Flow with factory functions

     :ref:`sphx_glr_flow_gallery_run_ht_si_ebands.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_ht_si_ebands

.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Calculation of the band structure of Fe with and without magnetization. See also &lt;~abinit/tutor...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_fe_ebands_thumb.png
     :alt: Band structure w/wo magnetization

     :ref:`sphx_glr_flow_gallery_run_fe_ebands.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_fe_ebands

.. 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. ...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_gaas_ebands_soc_thumb.png
     :alt: Band structure with/without SOC

     :ref:`sphx_glr_flow_gallery_run_gaas_ebands_soc.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_gaas_ebands_soc

.. raw:: html

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

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_ht_si_bsemdf_thumb.png
     :alt: Bethe-Salpeter Flow with factory functions

     :ref:`sphx_glr_flow_gallery_run_ht_si_bsemdf.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_ht_si_bsemdf

.. raw:: html

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

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_conducwork_thumb.png
     :alt: Conductivity in metals

     :ref:`sphx_glr_flow_gallery_run_conducwork.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_conducwork

.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute the dynamical matrix of GaP on user-defined q-mesh including ...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_phonons_with_quad_thumb.png
     :alt: Dynamical quadrupoles

     :ref:`sphx_glr_flow_gallery_run_phonons_with_quad.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_phonons_with_quad

.. raw:: html

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

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_effmass_dfpt_thumb.png
     :alt: Effective masses with DFPT

     :ref:`sphx_glr_flow_gallery_run_effmass_dfpt.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_effmass_dfpt

.. raw:: html

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

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_effmass_finitediff_thumb.png
     :alt: Effective masses with finite difference

     :ref:`sphx_glr_flow_gallery_run_effmass_finitediff.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_effmass_finitediff

.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Flow to estimate the zero-point renormalization at the band edges using the generalized Frohlic...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_frohlich_zpr_thumb.png
     :alt: Estimate the ZPR at the band edges with the generalized Frohlich model

     :ref:`sphx_glr_flow_gallery_run_frohlich_zpr.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_frohlich_zpr

.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Flow to estimate the zero-point renormalization at the band edges using the generalized Frohlic...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_frohlich_zpr_from_ddb_thumb.png
     :alt: Estimate the ZPR of band edges with generalized Frohlich model

     :ref:`sphx_glr_flow_gallery_run_frohlich_zpr_from_ddb.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_frohlich_zpr_from_ddb

.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute the dynamical matrix of GaP on user-defined q-mesh including ...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_flexoelectric_thumb.png
     :alt: Flexoelectric Tensor

     :ref:`sphx_glr_flow_gallery_run_flexoelectric.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_flexoelectric

.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute the Born effective charges and the dielectric tensors (e0, ei...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_becs_and_epsilon_vs_kpts_thumb.png
     :alt: Flow for Born effective charges and dielectric tensors with DFPT

     :ref:`sphx_glr_flow_gallery_run_becs_and_epsilon_vs_kpts.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_becs_and_epsilon_vs_kpts

.. raw:: html

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

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_eph_al_thumb.png
     :alt: Flow for E-PH calculations

     :ref:`sphx_glr_flow_gallery_run_eph_al.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_eph_al

.. raw:: html

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

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_ldaus_thumb.png
     :alt: Flow for LDA+U calculations

     :ref:`sphx_glr_flow_gallery_run_ldaus.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_ldaus

.. raw:: html

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

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_relax_and_ebands_thumb.png
     :alt: Flow for Relaxation + Bands

     :ref:`sphx_glr_flow_gallery_run_relax_and_ebands.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_relax_and_ebands

.. 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 M...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_mgb2_edoses_thumb.png
     :alt: Flow for convergence studies of e-DOS wrt ngkpt

     :ref:`sphx_glr_flow_gallery_run_mgb2_edoses.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_mgb2_edoses

.. raw:: html

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

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_phfrozen_ebands_thumb.png
     :alt: Flow for e-Bands with frozen phonon

     :ref:`sphx_glr_flow_gallery_run_phfrozen_ebands.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_phfrozen_ebands

.. raw:: html

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

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_elastic_thumb.png
     :alt: Flow for elastic constants and piezoelectric tensor with DFPT

     :ref:`sphx_glr_flow_gallery_run_elastic.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_elastic

.. raw:: html

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

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_eos_thumb.png
     :alt: Flow for equation of state

     :ref:`sphx_glr_flow_gallery_run_eos.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_eos

.. 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

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_eph_mob_thumb.png
     :alt: Flow for phonon-limited mobilities in semiconductors

     :ref:`sphx_glr_flow_gallery_run_eph_mob.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_eph_mob

.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to compute the phonon band structure of AlAs with AbiPy flows. Symmetrie...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_phonons_thumb.png
     :alt: Flow for phonons with DFPT

     :ref:`sphx_glr_flow_gallery_run_phonons.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_phonons

.. 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 syst...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_mgb2_phonons_nkpt_tsmear_thumb.png
     :alt: Flow to analyze the convergence of phonons in metals wrt ngkpt and tsmear

     :ref:`sphx_glr_flow_gallery_run_mgb2_phonons_nkpt_tsmear.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_mgb2_phonons_nkpt_tsmear

.. 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 fl...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_gkq_thumb.png
     :alt: Flow to compute e-ph matrix elements along a q-path

     :ref:`sphx_glr_flow_gallery_run_gkq.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_gkq

.. 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 file...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_eph_pot_thumb.png
     :alt: Flow to compute e-ph scattering potentials

     :ref:`sphx_glr_flow_gallery_run_eph_pot.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_eph_pot

.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This script shows how to compute the G0W0 corrections in silicon. More specifically, we build a...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_si_g0w0_thumb.png
     :alt: G0W0 Flow with convergence study wrt nband

     :ref:`sphx_glr_flow_gallery_run_si_g0w0.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_si_g0w0

.. raw:: html

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

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_ht_si_g0w0ppm_thumb.png
     :alt: G0W0 Flow with factory functions

     :ref:`sphx_glr_flow_gallery_run_ht_si_g0w0ppm.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_ht_si_g0w0ppm

.. raw:: html

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

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_gwconv_ecuteps_thumb.png
     :alt: G0W0 convergence study

     :ref:`sphx_glr_flow_gallery_run_gwconv_ecuteps.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_gwconv_ecuteps

.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This script compute the Grüneisen parameters (derivative of frequencies wrt Volume) using finit...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_gruneisen_abinit_thumb.png
     :alt: Gruneisen parameters with DFPT phonons and finite difference

     :ref:`sphx_glr_flow_gallery_run_gruneisen_abinit.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_gruneisen_abinit

.. raw:: html

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

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_nonlinear_thumb.png
     :alt: Nnon-linear optical properties with DFPT

     :ref:`sphx_glr_flow_gallery_run_nonlinear.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_nonlinear

.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example shows how to create a flow to compute optical spectra with Optic (independent part...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_optic_thumb.png
     :alt: Optic Flow

     :ref:`sphx_glr_flow_gallery_run_optic.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_optic

.. 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 ...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_phonons_wkq_thumb.png
     :alt: Phonons with WFQ files (q-mesh denser than k-mesh)

     :ref:`sphx_glr_flow_gallery_run_phonons_wkq.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_phonons_wkq

.. raw:: html

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

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_phonopy_si_thumb.png
     :alt: Phonopy with AbiPy Flow

     :ref:`sphx_glr_flow_gallery_run_phonopy_si.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_phonopy_si

.. raw:: html

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

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_raman_bse_thumb.png
     :alt: Raman Flow with BSE and frozen phonon

     :ref:`sphx_glr_flow_gallery_run_raman_bse.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_raman_bse

.. raw:: html

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

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_raman_optic_thumb.png
     :alt: Raman Flow with independent-particle approximation (optic)

     :ref:`sphx_glr_flow_gallery_run_raman_optic.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_raman_optic

.. 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 co...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_sic_relax_thumb.png
     :alt: Relaxation Flow

     :ref:`sphx_glr_flow_gallery_run_sic_relax.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_sic_relax

.. raw:: html

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

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_relax_thumb.png
     :alt: Relaxation Flow

     :ref:`sphx_glr_flow_gallery_run_relax.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_relax

.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="In this example, we employ the relaxation algorithms implemented in Abinit (``ionmov`` and optc...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_relax_vs_kpts_tsmear_thumb.png
     :alt: Relaxation of GaN with different K-meshes

     :ref:`sphx_glr_flow_gallery_run_relax_vs_kpts_tsmear.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_relax_vs_kpts_tsmear

.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="In this example, we employ the relaxation algorithms implemented in Abinit (``ionmov`` and optc...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_relax_vs_kpts_thumb.png
     :alt: Relaxation of GaN with different K-meshes

     :ref:`sphx_glr_flow_gallery_run_relax_vs_kpts.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_relax_vs_kpts

.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This examples shows how to compute the SCR file with different number of bands and different va...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_screening_thumb.png
     :alt: Screening computation with different parameters

     :ref:`sphx_glr_flow_gallery_run_screening.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_screening

.. 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 b...">

.. only:: html

 .. figure:: /flow_gallery/images/thumb/sphx_glr_run_from_files_thumb.png
     :alt: Starting a Flow from external files

     :ref:`sphx_glr_flow_gallery_run_from_files.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /flow_gallery/run_from_files
.. raw:: html

    <div class="sphx-glr-clear"></div>



.. only :: html

 .. container:: sphx-glr-footer
    :class: 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>`_