.. DO NOT EDIT. .. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY. .. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE: .. "user-guide/conventions/bravais-lattices/1_hpkot/plot_23_hR2.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_user-guide_conventions_bravais-lattices_1_hpkot_plot_23_hR2.py: hR2 *** .. include:: ../../HPKOT-reference-memo.inc Getting an example ================== To get an example crystal use :py:func:`wulfric.crystal.hpkot_get_example`. .. GENERATED FROM PYTHON SOURCE LINES 32-61 .. code-block:: Python import wulfric # For every extended bravais lattice symbol two examples are defined: # with and without inversion symmetry. cell, atoms = wulfric.crystal.hpkot_get_example( extended_bl_symbol="hR2", with_inversion=False ) # To avoid multiple calls to spglib one can do it once and then pass spglib_data # to the functions where it is needed spglib_data = wulfric.get_spglib_data(cell=cell, atoms=atoms) kp = wulfric.Kpoints.from_crystal( cell=cell, atoms=atoms, convention="HPKOT", with_time_reversal=True ) kp_no_tr = wulfric.Kpoints.from_crystal( cell=cell, atoms=atoms, convention="HPKOT", with_time_reversal=False ) conv_cell, conv_atoms = wulfric.crystal.get_conventional( cell=cell, atoms=atoms, convention="HPKOT", spglib_data=spglib_data ) prim_cell, prim_atoms = wulfric.crystal.get_primitive( cell=cell, atoms=atoms, convention="HPKOT", spglib_data=spglib_data ) .. GENERATED FROM PYTHON SOURCE LINES 62-64 K-path ====== .. GENERATED FROM PYTHON SOURCE LINES 64-67 .. code-block:: Python print(kp.path_string) .. rst-class:: sphx-glr-script-out .. code-block:: none GAMMA-L-T-P0|P2-GAMMA-F .. GENERATED FROM PYTHON SOURCE LINES 68-70 High-symmetry points ==================== .. GENERATED FROM PYTHON SOURCE LINES 70-73 .. code-block:: Python print(kp.hs_table(decimals=4)) .. rst-class:: sphx-glr-script-out .. code-block:: none Name rel_b1 rel_b2 rel_b3 k_x k_y k_z GAMMA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 T 0.6667 -0.6667 0.3333 0.6798 -0.3925 0.4352 P0 0.6667 -0.6667 -0.0622 0.6798 -0.3925 -0.0812 P2 0.0000 0.0000 0.6044 0.0000 0.0000 0.7892 R0 0.6667 0.0000 0.0622 0.6798 0.3925 0.0812 M 0.6667 -0.6667 0.1356 0.6798 -0.3925 0.1770 M2 0.6667 0.0000 -0.1356 0.6798 0.3925 -0.1770 L 0.3333 0.0000 0.3333 0.3399 0.1962 0.4352 F 0.6667 -0.3333 0.0000 0.6798 0.0000 0.0000 .. GENERATED FROM PYTHON SOURCE LINES 74-76 Brillouin zone and default k-path ================================= .. GENERATED FROM PYTHON SOURCE LINES 76-101 .. code-block:: Python pe = wulfric.PlotlyEngine(_sphinx_gallery_fix=True) pe.plot_brillouin_zone( cell=prim_cell, color="red", legend_label="Brillouin zone of the primitive cell" ) pe.plot_brillouin_zone( cell=cell, color="chocolate", legend_label="Brillouin zone of the original cell" ) pe.plot_kpath(kp=kp, legend_group="with TR", legend_label="With time-reversal") pe.plot_kpoints(kp=kp, only_from_kpath=True, legend_group="with TR") pe.plot_kpath( kp=kp_no_tr, color="#7D7D7D", legend_group="without TR", legend_label="Without time-reversal", ) pe.plot_kpoints( kp=kp_no_tr, only_from_kpath=True, color="#7D7D7D", legend_group="without TR" ) pe.show(axes_visible=False) .. raw:: html


.. GENERATED FROM PYTHON SOURCE LINES 102-107 Cells of real space =================== .. hint Click on the legend to hide some of the cells .. GENERATED FROM PYTHON SOURCE LINES 107-119 .. code-block:: Python pe = wulfric.PlotlyEngine(_sphinx_gallery_fix=True) pe.plot_cell(cell=cell, legend_label="Original cell", color="Chocolate") pe.plot_cell(cell=prim_cell, legend_label="Primitive cell", color="Black") pe.plot_cell(cell=conv_cell, legend_label="Conventional cell", color="Blue") pe.plot_wigner_seitz_cell( cell=prim_cell, legend_label="Wigner-Seitz cell", color="green" ) pe.show(axes_visible=False) .. raw:: html


.. rst-class:: sphx-glr-timing **Total running time of the script:** (0 minutes 1.807 seconds) .. _sphx_glr_download_user-guide_conventions_bravais-lattices_1_hpkot_plot_23_hR2.py: .. only:: html .. container:: sphx-glr-footer sphx-glr-footer-example .. container:: sphx-glr-download sphx-glr-download-jupyter :download:`Download Jupyter notebook: plot_23_hR2.ipynb ` .. container:: sphx-glr-download sphx-glr-download-python :download:`Download Python source code: plot_23_hR2.py ` .. container:: sphx-glr-download sphx-glr-download-zip :download:`Download zipped: plot_23_hR2.zip ` .. only:: html .. rst-class:: sphx-glr-signature `Gallery generated by Sphinx-Gallery `_