.. DO NOT EDIT. .. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY. .. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE: .. "flow_gallery/run_ht_si_g0w0ppm.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_ht_si_g0w0ppm.py: G0W0 Flow with factory functions ================================ G0W0 corrections with the HT interface. .. GENERATED FROM PYTHON SOURCE LINES 8-72 .. code-block:: default import sys import os import abipy.data as abidata import abipy.flowtk as flowtk from abipy import abilab def build_flow(options): # Init structure and pseudos. structure = abilab.Structure.from_file(abidata.cif_file("si.cif")) pseudos = abidata.pseudos("14si.pspnc") # 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_") # Initialize the flow. flow = flowtk.Flow(options.workdir, manager=options.manager) scf_kppa = 120 nscf_nband = 40 ecut, ecuteps, ecutsigx = 6, 2, 4 #scr_nband = 50 #sigma_nband = 50 multi = abilab.g0w0_with_ppmodel_inputs( structure, pseudos, scf_kppa, nscf_nband, ecuteps, ecutsigx, ecut=ecut, shifts=(0, 0, 0), # By default the k-mesh is shifted! TODO: Change default? accuracy="normal", spin_mode="unpolarized", smearing=None, #ppmodel="godby", charge=0.0, scf_algorithm=None, inclvkb=2, scr_nband=None, #sigma_nband=None, gw_qprange=1): ) #multi.set_vars(paral_kgb=1) scf_input, nscf_input, scr_input, sigma_input = multi.split_datasets() work = flowtk.G0W0Work(scf_input, nscf_input, scr_input, sigma_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_ht_si_g0w0ppm_001.png :alt: run ht si g0w0ppm :class: sphx-glr-single-img .. GENERATED FROM PYTHON SOURCE LINES 73-210 Run the script with: run_ht_si_g0w0ppm.py -s The last task ``w0_t3`` is the SigmaTask who has produced a netcdf file with the GW results as you can we with the command: abirun.py flow_ht_si_g0w0ppm/ listext SIGRES Let's print the QP results with: abiopen.py flow_ht_si_g0w0ppm/w0/t3/outdata/out_SIGRES.nc -p .. code-block:: bash ================================= File Info ================================= Name: out_SIGRES.nc Directory: /Users/gmatteo/git_repos/abipy/abipy/examples/flows/flow_ht_si_g0w0ppm/w0/t3/outdata Size: 254.07 kb Access Time: Sat Dec 9 19:16:05 2017 Modification Time: Sat Dec 9 15:16:15 2017 Change Time: Sat Dec 9 15:16:15 2017 ================================= Structure ================================= Full Formula (Si2) Reduced Formula: Si abc : 3.866975 3.866975 3.866975 angles: 60.000000 60.000000 60.000000 Sites (2) # SP a b c --- ---- ---- ---- ---- 0 Si 0 0 0 1 Si 0.25 0.25 0.25 Abinit Spacegroup: spgid: 0, num_spatial_symmetries: 48, has_timerev: True, symmorphic: True ============================== Kohn-Sham bands ============================== Number of electrons: 8.0, Fermi level: 5.963 [eV] nsppol: 1, nkpt: 8, mband: 40, nspinor: 1, nspden: 1 smearing scheme: none, tsmear_eV: 0.272, occopt: 1 Direct gap: Energy: 2.512 [eV] Initial state: spin=0, kpt=[+0.000, +0.000, +0.000], weight: 0.016, band=3, eig=5.640, occ=2.000 Final state: spin=0, kpt=[+0.000, +0.000, +0.000], weight: 0.016, band=4, eig=8.152, occ=0.000 Fundamental gap: Energy: 0.646 [eV] Initial state: spin=0, kpt=[+0.000, +0.000, +0.000], weight: 0.016, band=3, eig=5.640, occ=2.000 Final state: spin=0, kpt=[+0.500, +0.500, +0.000], weight: 0.047, band=4, eig=6.286, occ=0.000 Bandwidth: 11.867 [eV] Valence minimum located at: spin=0, kpt=[+0.000, +0.000, +0.000], weight: 0.016, band=0, eig=-6.227, occ=2.000 Valence maximum located at: spin=0, kpt=[+0.000, +0.000, +0.000], weight: 0.016, band=3, eig=5.640, occ=2.000 ============================ QP direct gaps in eV ============================ QP_dirgap: 3.000 for K-point: [+0.000, +0.000, +0.000], spin: 0 QP_dirgap: 3.087 for K-point: [+0.250, +0.000, +0.000], spin: 0 QP_dirgap: 3.068 for K-point: [+0.500, +0.000, +0.000], spin: 0 QP_dirgap: 3.421 for K-point: [+0.250, +0.250, +0.000], spin: 0 QP_dirgap: 4.165 for K-point: [+0.500, +0.250, +0.000], spin: 0 QP_dirgap: 4.206 for K-point: [-0.250, +0.250, +0.000], spin: 0 QP_dirgap: 4.003 for K-point: [+0.500, +0.500, +0.000], spin: 0 QP_dirgap: 8.683 for K-point: [-0.250, +0.500, +0.250], spin: 0 ============== QP results for each k-point and spin (All in eV) ============== K-point: [+0.000, +0.000, +0.000], spin: 0 band e0 qpe qpe_diago vxcme sigxme sigcmee0 vUme ze0 1 1 5.640 5.547 5.520 -11.156 -12.870 1.594 0.0 0.776 2 2 5.640 5.547 5.521 -11.156 -12.870 1.594 0.0 0.776 3 3 5.640 5.547 5.521 -11.156 -12.870 1.594 0.0 0.776 4 4 8.152 8.547 8.662 -9.969 -5.622 -3.837 0.0 0.774 5 5 8.152 8.547 8.662 -9.969 -5.622 -3.837 0.0 0.774 6 6 8.152 8.547 8.662 -9.969 -5.622 -3.837 0.0 0.774 K-point: [+0.250, +0.000, +0.000], spin: 0 band e0 qpe qpe_diago vxcme sigxme sigcmee0 vUme ze0 2 2 4.870 4.751 4.716 -10.936 -12.831 1.741 0.0 0.772 3 3 4.870 4.751 4.716 -10.936 -12.831 1.741 0.0 0.772 4 4 7.449 7.838 7.949 -10.031 -5.725 -3.806 0.0 0.778 5 5 9.108 9.534 9.660 -10.013 -5.381 -4.079 0.0 0.771 6 6 9.108 9.534 9.660 -10.013 -5.381 -4.079 0.0 0.771 K-point: [+0.500, +0.000, +0.000], spin: 0 band e0 qpe qpe_diago vxcme sigxme sigcmee0 vUme ze0 2 2 4.431 4.282 4.238 -10.908 -13.077 1.976 0.0 0.769 3 3 4.431 4.282 4.238 -10.908 -13.077 1.976 0.0 0.769 4 4 6.972 7.350 7.456 -10.016 -5.844 -3.687 0.0 0.781 5 5 8.982 9.410 9.534 -9.621 -4.942 -4.127 0.0 0.775 6 6 8.982 9.410 9.534 -9.621 -4.942 -4.127 0.0 0.775 K-point: [+0.250, +0.250, +0.000], spin: 0 band e0 qpe qpe_diago vxcme sigxme sigcmee0 vUme ze0 2 2 3.743 3.571 3.518 -10.603 -12.883 2.056 0.0 0.764 3 3 3.743 3.571 3.518 -10.603 -12.883 2.056 0.0 0.764 4 4 6.692 6.993 7.076 -9.352 -5.373 -3.595 0.0 0.783 5 5 8.669 9.035 9.139 -9.203 -4.548 -4.184 0.0 0.779 K-point: [+0.500, +0.250, +0.000], spin: 0 band e0 qpe qpe_diago vxcme sigxme sigcmee0 vUme ze0 2 2 2.099 1.893 1.825 -10.130 -12.839 2.435 0.0 0.752 3 3 3.427 3.242 3.184 -10.596 -13.077 2.238 0.0 0.761 4 4 7.086 7.408 7.496 -9.224 -5.065 -3.748 0.0 0.784 5 5 10.015 10.397 10.510 -9.594 -4.730 -4.369 0.0 0.771 K-point: [-0.250, +0.250, +0.000], spin: 0 band e0 qpe qpe_diago vxcme sigxme sigcmee0 vUme ze0 2 2 1.887 1.667 1.594 -9.982 -12.769 2.493 0.0 0.751 3 3 4.302 4.157 4.113 -10.820 -12.927 1.917 0.0 0.769 4 4 7.983 8.363 8.470 -9.567 -5.113 -3.966 0.0 0.779 5 5 10.350 10.800 10.942 -10.046 -4.859 -4.595 0.0 0.760 K-point: [+0.500, +0.500, +0.000], spin: 0 band e0 qpe qpe_diago vxcme sigxme sigcmee0 vUme ze0 2 2 2.784 2.567 2.497 -10.480 -13.270 2.503 0.0 0.755 3 3 2.784 2.567 2.497 -10.480 -13.270 2.503 0.0 0.755 4 4 6.286 6.571 6.647 -9.003 -5.038 -3.603 0.0 0.787 5 5 6.286 6.571 6.647 -9.003 -5.038 -3.603 0.0 0.787 K-point: [-0.250, +0.500, +0.250], spin: 0 band e0 qpe qpe_diago vxcme sigxme sigcmee0 vUme ze0 2 2 1.787 1.557 1.481 -9.917 -12.751 2.527 0.0 0.749 3 3 1.787 1.557 1.481 -9.917 -12.751 2.527 0.0 0.749 4 4 9.875 10.241 10.347 -9.523 -4.876 -4.176 0.0 0.775 5 5 9.875 10.241 10.347 -9.523 -4.876 -4.176 0.0 0.775 we can also plot the QP data as function of the initial KS energy with ipython: abiopen.py flow_ht_si_g0w0ppm/w0/t3/outdata/out_SIGRES.nc .. code-block:: ipython In [1]: %matplotlib In [2]: abifile.plot_qps_vs_e0() .. image:: https://github.com/abinit/abipy_assets/blob/master/run_ht_si_g0w0_ppm.png?raw=true :alt: QP results in Si plotted vs the KS energy e0. .. rst-class:: sphx-glr-timing **Total running time of the script:** ( 0 minutes 0.391 seconds) .. _sphx_glr_download_flow_gallery_run_ht_si_g0w0ppm.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_ht_si_g0w0ppm.ipynb :alt: Launch binder :width: 150 px .. container:: sphx-glr-download sphx-glr-download-python :download:`Download Python source code: run_ht_si_g0w0ppm.py ` .. container:: sphx-glr-download sphx-glr-download-jupyter :download:`Download Jupyter notebook: run_ht_si_g0w0ppm.ipynb ` .. only:: html .. rst-class:: sphx-glr-signature `Gallery generated by Sphinx-Gallery `_