.. DO NOT EDIT. .. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY. .. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE: .. "gallery/plot_phonons_infrared.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_gallery_plot_phonons_infrared.py: Infrared spectrum of AlAs ========================= This example shows how to plot the infrared spectrum of a polar semiconductor (AlAs) from the DDB file See tutorial/lesson_rf2.html For a command line interfase, use: abiview.py ddb_ir in_DDB .. GENERATED FROM PYTHON SOURCE LINES 13-39 .. rst-class:: sphx-glr-horizontal * .. image:: /gallery/images/sphx_glr_plot_phonons_infrared_001.png :alt: Diagonal and off-diagonal components :class: sphx-glr-multi-img * .. image:: /gallery/images/sphx_glr_plot_phonons_infrared_002.png :alt: Real part, diagonal components :class: sphx-glr-multi-img * .. image:: /gallery/images/sphx_glr_plot_phonons_infrared_003.png :alt: Imaginary part, diagonal components :class: sphx-glr-multi-img .. rst-class:: sphx-glr-script-out Out: .. code-block:: none Creating temporary file: /var/folders/nc/k69spyd12qv2tk3stk2xrxg40000gr/T/tmpt9h2ow_9mp-7000_DDB ANADDB INPUT: # ANADDB input for phonon frequencies for a list of q-points generated by AbiPy. ifcflag 0 asr 2 chneut 1 dipdip 1 nph1l 1 qph1l 0 0 0 1 dieflag 1 workdir: /var/folders/nc/k69spyd12qv2tk3stk2xrxg40000gr/T/tmp7j0zqn0o ================================= Structure ================================= Full Formula (Si3 O6) Reduced Formula: SiO2 abc : 4.949906 4.949906 5.440897 angles: 90.000000 90.000000 120.000000 Sites (9) # SP a b c --- ---- -------- -------- -------- 0 Si 0.528855 0 0.833333 1 Si 0.471145 0.471145 0.5 2 Si 0 0.528855 0.166667 3 O 0.413167 0.147706 0.620242 4 O 0.852294 0.265462 0.953576 5 O 0.734538 0.586833 0.286909 6 O 0.265462 0.852294 0.046424 7 O 0.147706 0.413167 0.379758 8 O 0.586833 0.734538 0.713091 Abinit Spacegroup: spgid: 0, num_spatial_symmetries: 6, has_timerev: True, symmorphic: True ============================ Oscillator strength ============================ Real part in Cartesian coordinates. a.u. units; 1 a.u. = 253.2638413 m3/s2. Set to zero below 1.00e-06. xx yy zz yz xz xy mode 0 0.0 0.0 0.0 0.0 0.0 0.0 1 0.0 0.0 0.0 0.0 0.0 0.0 2 0.0 0.0 0.0 0.0 0.0 0.0 3 0.0 0.0 0.0 0.0 0.0 0.0 4 0.0 0.0 0.0 0.0 0.0 0.0 5 0.0 0.0 0.0 0.0 0.0 0.0 6 4.424721071887155e-06 0.0 0.0 0.0 0.0 0.0 7 0.0 4.4247210721060125e-06 0.0 0.0 0.0 0.0 8 0.0 0.0 0.0 0.0 0.0 0.0 9 0.0 0.0 0.00011308265177993414 0.0 0.0 0.0 10 6.992796119441694e-05 0.0 0.0 0.0 0.0 0.0 11 0.0 6.992796120317467e-05 0.0 0.0 0.0 0.0 12 0.0 0.00019407121095825906 0.0 0.0 0.0 0.0 13 0.00019407121096247612 0.0 0.0 0.0 0.0 0.0 14 0.0 0.0 0.0 0.0 0.0 0.0 15 0.0 0.0 0.0002088048331944179 0.0 0.0 0.0 16 0.0 1.3565145055186532e-05 0.0 0.0 0.0 0.0 17 1.35651450549781e-05 0.0 0.0 0.0 0.0 0.0 18 0.0 0.0 7.53302028638474e-05 0.0 0.0 0.0 19 0.0 8.105029357467735e-05 0.0 0.0 0.0 0.0 20 8.105029357316916e-05 0.0 0.0 0.0 0.0 0.0 21 0.0 0.0009908321002341537 0.0 0.0 0.0 0.0 22 0.0009908321002363605 0.0 0.0 0.0 0.0 0.0 23 0.0 0.0 0.00104343737460126 0.0 0.0 0.0 24 0.0 0.0 0.0 0.0 0.0 0.0 25 1.2586418339120033e-05 0.0 0.0 0.0 0.0 0.0 26 0.0 1.2586418336794277e-05 0.0 0.0 0.0 0.0 ============================= Dielectric Tensors ============================= Electronic dielectric tensor (eps_inf) in Cartesian coordinates. Set to zero below 1.00e-03. x y z x 2.45581 0.00000 0.000000 y 0.00000 2.45581 0.000000 z 0.00000 0.00000 2.486826 Zero-frequency dielectric tensor (eps_zero) in Cartesian coordinates. Set to zero below 1.00e-03. x y z x 4.564213 0.000000 0.000000 y 0.000000 4.564213 0.000000 z 0.000000 0.000000 4.783768 | .. code-block:: default import os import abipy.data as abidata from abipy import abilab # Open DDB file for alpha-SiO2 taken from https://materialsproject.org/materials/mp-7000/ filepath = os.path.join(abidata.dirpath, "refs", "mp-7000_DDB.bz2") ddb = abilab.abiopen(filepath) # Invoke anaddb to compute dielectric tensor and oscillator strength. tgen = ddb.anaget_dielectric_tensor_generator(asr=2, chneut=1, dipdip=1, verbose=1) print(tgen) # Set phonon damping factor in eV (full width). gamma_ev = 1e-3 # Plot IR spectrum in Cartesian coordinates. tgen.plot_all(gamma_ev=gamma_ev, title="Diagonal and off-diagonal components") tgen.plot(component="diag", reim="re", gamma_ev=gamma_ev, title="Real part, diagonal components") tgen.plotly(component="diag", reim="re", gamma_ev=gamma_ev, title="Real part, diagonal components") tgen.plot(component="diag", reim="im", gamma_ev=gamma_ev, title="Imaginary part, diagonal components") tgen.plotly(component="diag", reim="im", gamma_ev=gamma_ev, title="Imaginary part, diagonal components") ddb.close() .. rst-class:: sphx-glr-timing **Total running time of the script:** ( 0 minutes 2.067 seconds) .. _sphx_glr_download_gallery_plot_phonons_infrared.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/gallery/plot_phonons_infrared.ipynb :alt: Launch binder :width: 150 px .. container:: sphx-glr-download sphx-glr-download-python :download:`Download Python source code: plot_phonons_infrared.py ` .. container:: sphx-glr-download sphx-glr-download-jupyter :download:`Download Jupyter notebook: plot_phonons_infrared.ipynb ` .. only:: html .. rst-class:: sphx-glr-signature `Gallery generated by Sphinx-Gallery `_