.. DO NOT EDIT. .. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY. .. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE: .. "flow_gallery/run_gaas_ebands_soc.py" .. LINE NUMBERS ARE GIVEN BELOW. .. only:: html .. note:: :class: sphx-glr-download-link-note Click :ref:`here ` 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_gaas_ebands_soc.py: Band structure with/without SOC ================================ This example shows how to compute the band structure of GaAs with and without spin-orbit term. We essentially build two BandStructureWork inside a loop over nspinor in [1, 2] nspinor = 1 corresponds to a standard collinear calculation for non-magnetic systems while nspinor = 2 gives us the non-collinear case with spinor wavefunctions required for the treatment of SOC. Some of the variables in the input files must be changed depending on the value of nspinor. We use relativistic NC pseudos made of two terms: scalar pseudo + SOC term. The SOC term can be deactivated with the input variable `so_psp`. .. GENERATED FROM PYTHON SOURCE LINES 15-105 .. code-block:: default import sys import os import abipy.data as abidata import abipy.abilab as abilab import abipy.flowtk as flowtk 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_") structure = abidata.structure_from_ucell("GaAs") pseudos = abidata.pseudos("Ga-low_r.psp8", "As_r.psp8") num_electrons = structure.num_valence_electrons(pseudos) #print("num_electrons:", num_electrons) # Usa same shifts in all tasks. ngkpt = [4, 4, 4] shiftk = [ [0.5, 0.5, 0.5], [0.5, 0.0, 0.0], [0.0, 0.5, 0.0], [0.0, 0.0, 0.5], ] # NSCF run on k-path with large number of bands 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 ] # Initialize the flow. flow = flowtk.Flow(options.workdir, manager=options.manager) for nspinor in [1, 2]: # Multi will contain two datasets (GS + NSCF) for the given nspinor. multi = abilab.MultiDataset(structure=structure, pseudos=pseudos, ndtset=2) # Global variables. multi.set_vars( ecut=20, nspinor=nspinor, nspden=1 if nspinor == 1 else 4, so_psp="*0" if nspinor == 1 else "*1", # Important! #paral_kgb=1, ) nband_occ = num_electrons // 2 if nspinor == 1 else num_electrons #print(nband_occ) # Dataset 1 (GS run) multi[0].set_vars(tolvrs=1e-8, nband=nband_occ + 4) multi[0].set_kmesh(ngkpt=ngkpt, shiftk=shiftk, kptopt=1 if nspinor == 1 else 4) multi[1].set_vars(iscf=-2, nband=nband_occ + 4, tolwfr=1.e-12) multi[1].set_kpath(ndivsm=10, kptbounds=kptbounds) # Get the SCF and the NSCF input. scf_input, nscf_input = multi.split_datasets() flow.register_work(flowtk.BandStructureWork(scf_input, nscf_input)) 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_gaas_ebands_soc_001.png :alt: run gaas ebands soc :class: sphx-glr-single-img .. GENERATED FROM PYTHON SOURCE LINES 106-132 Run the script with: run_gaas_ebands_soc.py -s then use: abirun.py flow_si_ebands ebands --plot -t NscfTask to analyze (and plot) the electronic bands produced by the NsfTasks of the Flow. .. image:: https://github.com/abinit/abipy_assets/blob/master/run_gaas_ebands_soc.png?raw=true :alt: Band structure of GaAs without/with SOC. Alternatively, one can start a GSR robot for the NscfTask with: abirun.py flow_gaas_ebands_soc/ robot GSR -t NscfTask and then plot the two band structure on the same figure with: .. code-block:: ipython In [1]: %matplotlib In [2]: robot.combiplot_ebands() .. image:: https://github.com/abinit/abipy_assets/blob/master/run_gaas_ebands_soc_combiplot.png?raw=true :alt: Band structure of GaAs without/with SOC on the same graph .. rst-class:: sphx-glr-timing **Total running time of the script:** ( 0 minutes 0.633 seconds) .. _sphx_glr_download_flow_gallery_run_gaas_ebands_soc.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_gaas_ebands_soc.ipynb :alt: Launch binder :width: 150 px .. container:: sphx-glr-download sphx-glr-download-python :download:`Download Python source code: run_gaas_ebands_soc.py ` .. container:: sphx-glr-download sphx-glr-download-jupyter :download:`Download Jupyter notebook: run_gaas_ebands_soc.ipynb ` .. only:: html .. rst-class:: sphx-glr-signature `Gallery generated by Sphinx-Gallery `_