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

.. only:: html

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

        Click :ref:`here <sphx_glr_download_flow_gallery_run_si_ebands.py>`
        to download the full example code or to run this example in your browser via Binder

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

.. _sphx_glr_flow_gallery_run_si_ebands.py:


Band structure Flow
===================

Flow to compute the band structure of silicon.

.. GENERATED FROM PYTHON SOURCE LINES 8-89

.. code-block:: default


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


    def make_scf_nscf_inputs(paral_kgb=0, usepaw=0):
        """Returns two input files: GS run and NSCF on a high symmetry k-mesh."""
        pseudos = abidata.pseudos("14si.pspnc") if usepaw == 0 else abidata.pseudos("Si.GGA_PBE-JTH-paw.xml")

        # Get structure from cif file.
        multi = abilab.MultiDataset(structure=abidata.cif_file("si.cif"), pseudos=pseudos, ndtset=2)

        # Global variables
        ecut = 6
        multi.set_vars(
            ecut=ecut,
            nband=8,
            paral_kgb=paral_kgb,
            iomode=3,
            timopt=-1,
        )

        if multi.ispaw:
            multi.set_vars(pawecutdg=2 * ecut)

        # Dataset 1 (GS run)
        multi[0].set_kmesh(ngkpt=[8, 8, 8], shiftk=[0, 0, 0])
        multi[0].set_vars(tolvrs=1e-6)

        # Dataset 2 (NSCF run)
        kptbounds = [
            [0.5, 0.0, 0.0],  # L point
            [0.0, 0.0, 0.0],  # Gamma point
            [0.0, 0.5, 0.5],  # X point
        ]

        multi[1].set_kpath(ndivsm=6, kptbounds=kptbounds)
        multi[1].set_vars(tolwfr=1e-12)

        # Generate two input files for the GS and the NSCF run
        scf_input, nscf_input = multi.split_datasets()
        return scf_input, nscf_input


    def build_flow(options):
        # 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_")

        # Get the SCF and the NSCF input.
        scf_input, nscf_input = make_scf_nscf_inputs()

        # Build the flow.
        return flowtk.bandstructure_flow(options.workdir, scf_input, nscf_input, manager=options.manager)


    # 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())




.. image:: /flow_gallery/images/sphx_glr_run_si_ebands_001.png
    :alt: run si ebands
    :class: sphx-glr-single-img





.. GENERATED FROM PYTHON SOURCE LINES 90-122

Run the script with:

    run_si_ebands.py -s

then use:

   abirun.py flow_si_ebands ebands --plot

to analyze (and plot) the electronic bands produced by the Flow.

.. code-block:: bash

   KS electronic bands:
          nsppol  nspinor  nspden  nkpt  nband  nelect  fermie formula  natom  \
   w0_t0       1        1       1    29      8     8.0   5.598     Si2      2
   w0_t1       1        1       1    14      8     8.0   5.598     Si2      2

          angle0  angle1  angle2      a      b      c  volume abispg_num scheme  \
   w0_t0    60.0    60.0    60.0  3.867  3.867  3.867  40.888        227   none
   w0_t1    60.0    60.0    60.0  3.867  3.867  3.867  40.888        227   none

          occopt  tsmear_ev  bandwidth_spin0  fundgap_spin0  dirgap_spin0  \
   w0_t0       1      0.272           11.856          0.562         2.532
   w0_t1       1      0.272           11.856          0.524         2.532

         task_class                                   ncfile              status
   w0_t0    ScfTask  flow_si_ebands/w0/t0/outdata/out_GSR.nc  Completed
   w0_t1   NscfTask  flow_si_ebands/w0/t1/outdata/out_GSR.nc  Completed

.. image:: https://github.com/abinit/abipy_assets/blob/master/run_si_ebands.png?raw=true
   :alt: Band structure of Si in the IBZ and along a k-path



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

   **Total running time of the script:** ( 0 minutes  0.963 seconds)


.. _sphx_glr_download_flow_gallery_run_si_ebands.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/flow_gallery/run_si_ebands.ipynb
      :alt: Launch binder
      :width: 150 px


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

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



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

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


.. only:: html

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

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