.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "flow_gallery/run_gs_vs_kpts.py"
.. LINE NUMBERS ARE GIVEN BELOW.

.. only:: html

    .. note::
        :class: sphx-glr-download-link-note

        :ref:`Go to the end <sphx_glr_download_flow_gallery_run_gs_vs_kpts.py>`
        to download the full example code.

.. rst-class:: sphx-glr-example-title

.. _sphx_glr_flow_gallery_run_gs_vs_kpts.py:


Convergence study with different k-meshes
==========================================

In this example,

.. GENERATED FROM PYTHON SOURCE LINES 8-67



.. image-sg:: /flow_gallery/images/sphx_glr_run_gs_vs_kpts_001.png
   :alt: run gs vs kpts
   :srcset: /flow_gallery/images/sphx_glr_run_gs_vs_kpts_001.png
   :class: sphx-glr-single-img





.. code-block:: Python

    import sys
    import os

    import abipy.abilab as abilab
    import abipy.flowtk as flowtk
    import abipy.data as abidata


    def build_flow(options):
        """
        Build and return a flow for GS properties with different k-meshes
        """
        # Set working directory (default is the name of the script with '.py' removed and "run_" replaced by "flow_")
        if not options.workdir:
            options.workdir = os.path.basename(sys.argv[0]).replace(".py", "").replace("run_", "flow_")

        structure = abilab.Structure.from_file(abidata.cif_file("gan2.cif"))
        pseudos = abidata.pseudos("Ga.oncvpsp", "N.oncvpsp")

        scf_input = abilab.AbinitInput(structure, pseudos)

        scf_input.set_vars(
            ecut=15,       # Too low.
            nstep=50,      # Increase default
            tolvrs=1e-8,
        )

        flow = flowtk.Flow(workdir=options.workdir)

        from abipy.flowtk.gs_works import GsKmeshConvWork
        nksmall_list = [2, 4, 6, 8]
        flow.register_work(GsKmeshConvWork.from_scf_input(scf_input, nksmall_list))

        return flow



    # This block generates the thumbnails in the AbiPy gallery.
    # You can safely REMOVE this part if you are using this script for production runs.
    if os.getenv("READTHEDOCS", False):
        __name__ = None
        import tempfile
        options = flowtk.build_flow_main_parser().parse_args(["-w", tempfile.mkdtemp()])
        build_flow(options).graphviz_imshow()


    @flowtk.flow_main
    def main(options):
        """
        This is our main function that will be invoked by the script.
        flow_main is a decorator implementing the command line interface.
        Command line args are stored in `options`.
        """
        return build_flow(options)


    if __name__ == "__main__":
        sys.exit(main())



.. rst-class:: sphx-glr-timing

   **Total running time of the script:** (0 minutes 0.322 seconds)


.. _sphx_glr_download_flow_gallery_run_gs_vs_kpts.py:

.. only:: html

  .. container:: sphx-glr-footer sphx-glr-footer-example

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

      :download:`Download Jupyter notebook: run_gs_vs_kpts.ipynb <run_gs_vs_kpts.ipynb>`

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

      :download:`Download Python source code: run_gs_vs_kpts.py <run_gs_vs_kpts.py>`

    .. container:: sphx-glr-download sphx-glr-download-zip

      :download:`Download zipped: run_gs_vs_kpts.zip <run_gs_vs_kpts.zip>`


.. only:: html

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

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