.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "flow_gallery/run_fe_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_fe_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_fe_ebands.py:


Band structure w/wo magnetization
=================================

Calculation of the band structure of Fe with and without magnetization.
See also <~abinit/tutorial/Input/tspin_1.in>

.. GENERATED FROM PYTHON SOURCE LINES 9-91

.. code-block:: default

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


    def make_scf_nscf_inputs(nsppol, paral_kgb=1):
        """
        Generate two input files for the GS and the NSCF run for given `nsppol`.
        """
        # Fe normal bcc structure for test of a ferromagnetic calculation
        multi = abilab.MultiDataset(structure=data.structure_from_ucell("Fe-fm"),
                                    pseudos=data.pseudos("26fe.pspnc"), ndtset=2)

        # Global variables
        global_vars = dict(
            nsppol=nsppol,
            ecut=18,
            nband=8,
            occopt=3,
            tsmear=0.01,
            paral_kgb=paral_kgb,
        )
        if nsppol == 2:
            global_vars.update(spinat=[0.0, 0.0, 4.0])

        multi.set_vars(global_vars)

        # Dataset 1 (GS run)
        multi[0].set_kmesh(ngkpt=[4,4,4], shiftk=[0.5,0.5,0.5])
        multi[0].set_vars(tolvrs=1e-6)

        # Dataset 2 (NSCF run)
        multi[1].set_kpath(ndivsm=4)
        multi[1].set_vars(tolwfr=1e-8)

        # 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):
        # 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_")

        # Create the Flow.
        flow = flowtk.Flow(options.workdir, manager=options.manager)

        # Create the task defining the calculation and run and register it in the flow
        for nsppol in [1, 2]:
            scf_input, nscf_input = make_scf_nscf_inputs(nsppol)
            work = flowtk.BandStructureWork(scf_input, nscf_input)
            flow.register_work(work)

        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())




.. image:: /flow_gallery/images/sphx_glr_run_fe_ebands_001.png
    :alt: run fe ebands
    :class: sphx-glr-single-img





.. GENERATED FROM PYTHON SOURCE LINES 92-105

Run the script with:

    run_fe_ebands -s

then use:

   abirun.py flow_fe_ebands ebands -p

to analyze all the band structures produced by the Flow and plot the data

.. image:: https://github.com/abinit/abipy_assets/blob/master/run_fe_ebands.png?raw=true
   :alt: Band structures of Fe with nsppol 1, 2.



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

   **Total running time of the script:** ( 0 minutes  0.655 seconds)


.. _sphx_glr_download_flow_gallery_run_fe_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_fe_ebands.ipynb
      :alt: Launch binder
      :width: 150 px


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

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



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

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


.. only:: html

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

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