.. DO NOT EDIT. .. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY. .. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE: .. "gallery/plot_lumi_1D_Eu_doped.py" .. LINE NUMBERS ARE GIVEN BELOW. .. only:: html .. note:: :class: sphx-glr-download-link-note :ref:`Go to the end ` to download the full example code. .. rst-class:: sphx-glr-example-title .. _sphx_glr_gallery_plot_lumi_1D_Eu_doped.py: Luminescent properties (1D-CCM) =============================== This example shows how to post-process the results of a LumiWork following a one-dimensional configuration coordinate model (1D-CCM). Based on a Eu-doped phosphor SrAlLi3N4:Eu presenting two non-equivalent sites for Eu. See also examples/flows/run_lumi_Eu_doped_SLA.py .. GENERATED FROM PYTHON SOURCE LINES 14-15 Read the 4 points netcdf file produced by the two LumiWork .. GENERATED FROM PYTHON SOURCE LINES 15-35 .. code-block:: Python from abipy.lumi.deltaSCF import DeltaSCF import abipy.data as abidata import pandas as pd import abipy.abilab as abilab SLA_site_1 = DeltaSCF.from_four_points_file([ abidata.ref_file("site_1_relaxed_gs_out_GSR.nc"), abidata.ref_file("site_1_unrelaxed_ex_out_GSR.nc"), abidata.ref_file("site_1_relaxed_ex_out_GSR.nc"), abidata.ref_file("site_1_unrelaxed_gs_out_GSR.nc") ]) SLA_site_2 = DeltaSCF.from_four_points_file([ abidata.ref_file("site_2_relaxed_gs_out_GSR.nc"), abidata.ref_file("site_2_unrelaxed_ex_out_GSR.nc"), abidata.ref_file("site_2_relaxed_ex_out_GSR.nc"), abidata.ref_file("site_2_unrelaxed_gs_out_GSR.nc") ]) .. GENERATED FROM PYTHON SOURCE LINES 36-37 To plot the luminescence lineshape following the one effective phonon mode model at 0K .. GENERATED FROM PYTHON SOURCE LINES 37-45 .. code-block:: Python SLA_site_1.plot_lineshape_1D_zero_temp( energy_range=[0.5,3], max_m=20, phonon_width=0.02, with_omega_cube=True, normalized='Area'); .. image-sg:: /gallery/images/sphx_glr_plot_lumi_1D_Eu_doped_001.png :alt: plot lumi 1D Eu doped :srcset: /gallery/images/sphx_glr_plot_lumi_1D_Eu_doped_001.png :class: sphx-glr-single-img .. GENERATED FROM PYTHON SOURCE LINES 46-47 To get a panda dataframe with the main results: .. GENERATED FROM PYTHON SOURCE LINES 47-53 .. code-block:: Python dataframes = [] df_1 = SLA_site_1.get_dataframe('Site_1') df_2 = SLA_site_2.get_dataframe('Site_2') pd.concat([df_1,df_2]) .. GENERATED FROM PYTHON SOURCE LINES 54-55 To plot the magnitude of the displacements .. GENERATED FROM PYTHON SOURCE LINES 55-57 .. code-block:: Python SLA_site_1.plot_delta_R_distance(defect_symbol="Eu") .. image-sg:: /gallery/images/sphx_glr_plot_lumi_1D_Eu_doped_002.png :alt: plot lumi 1D Eu doped :srcset: /gallery/images/sphx_glr_plot_lumi_1D_Eu_doped_002.png :class: sphx-glr-single-img .. GENERATED FROM PYTHON SOURCE LINES 58-59 To draw the configuration coordinates diagram. .. GENERATED FROM PYTHON SOURCE LINES 59-61 .. code-block:: Python SLA_site_1.draw_displaced_parabolas(scale_eff_freq=2.5); SLA_site_2.draw_displaced_parabolas(scale_eff_freq=2.5); .. rst-class:: sphx-glr-horizontal * .. image-sg:: /gallery/images/sphx_glr_plot_lumi_1D_Eu_doped_003.png :alt: plot lumi 1D Eu doped :srcset: /gallery/images/sphx_glr_plot_lumi_1D_Eu_doped_003.png :class: sphx-glr-multi-img * .. image-sg:: /gallery/images/sphx_glr_plot_lumi_1D_Eu_doped_004.png :alt: plot lumi 1D Eu doped :srcset: /gallery/images/sphx_glr_plot_lumi_1D_Eu_doped_004.png :class: sphx-glr-multi-img .. rst-class:: sphx-glr-timing **Total running time of the script:** (0 minutes 1.089 seconds) .. _sphx_glr_download_gallery_plot_lumi_1D_Eu_doped.py: .. only:: html .. container:: sphx-glr-footer sphx-glr-footer-example .. container:: sphx-glr-download sphx-glr-download-jupyter :download:`Download Jupyter notebook: plot_lumi_1D_Eu_doped.ipynb ` .. container:: sphx-glr-download sphx-glr-download-python :download:`Download Python source code: plot_lumi_1D_Eu_doped.py ` .. container:: sphx-glr-download sphx-glr-download-zip :download:`Download zipped: plot_lumi_1D_Eu_doped.zip ` .. only:: html .. rst-class:: sphx-glr-signature `Gallery generated by Sphinx-Gallery `_