Band Structure Plugin

Band Structure Plot Plugin

The band_structure_plot plugin allows researchers to extract meaningful band structures in the form of tables and visualizations from the information on K-points and eigenvalues found in UR XML documents in ESTEST servers. The plugin automatically extracts the relevant K-points sampled from symmetry lines for 20 common lattices and lattice variants. The K-points can be found in any order in the UR XML simulation data and their eigenvalues are automatically shifted by the plugin such that the lowest eigenvalue is zero. Several related band structures can be compared by overlapping their band structure in one plot and when only one band structure is present more information is given about its bands and eigenvalues in tables and visuals.

The plugin is very easy to use with simulation data found on ESTEST servers. A researcher needs only to specify the list of UUIDs corresponding to UR XML simulation documents, the bravais lattice type they have in common, and the symmetry path of the sampling K-points found in all these simulations. The output can be rich HTML that includes tables, visualizations, and interactive comparison features related to the band structures. Additionally, the plugin can output GNUPLOT or XML for custom post-processing.

For a reference of all the supported bravais lattices and definitions of the symmetry points used by this plugin please refer to the paper by Setyawan and Curtarolo http://dx.doi.org/10.1016/j.commatsci.2010.05.010

Example: Comparison of silicon band structure calculations by Qbox and Quantum Espresso

A simple example of how to use this plugin can be seen from the comparison of the silicon band structure computed by Qbox and Quantum Espresso. The input file is shown below

<?xml version="1.0" encoding="ISO-8859-1"?>
<input>
    <uuids host="http://estest.ucdavis.edu" port="">
        <uuid>52563fb7-7680-4ef8-b3e0-ebb8008fed4c</uuid>
        <uuid>7557a64c-09be-4652-b87f-5e8c4ea53f7d</uuid>
    </uuids>
    <html>
        <draw_options>
            <legend>right</legend>
            <width>1024</width>
            <height>600</height>
        </draw_options>
    </html>
    <plugin>
        <tolerance>0.001</tolerance>
        <bravais>FCC</bravais>
        <path>
            <sym_point>L</sym_point>
            <sym_point>X</sym_point>
            <sym_point>W</sym_point>
            <sym_point>K</sym_point>
            <sym_point>G</sym_point>
            <sym_point>L</sym_point>
            <sym_point>U</sym_point>
            <sym_point>W</sym_point>
            <sym_point>L</sym_point>
            <sym_point>K</sym_point>
            <sym_point>|</sym_point>
            <sym_point>U</sym_point>
            <sym_point>X</sym_point>
        </path>
    </plugin><!--<xml />--><!--<gnuplot />-->
    <!--<xml />-->
</input>

This input file contains the UUIDs of the simulations, specifies the bravais lattice as FCC and the path connecting L--G (gamma)--X symmetry points, and additionally some plotting options for the HTML output. Running the band_structure_plot plugin transform with this input file will output the HTML document shown below.

Alternatively we can generate the transform for each band structure individually