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href="https://github.com/atomology/QuantumEspressoIO.jl/blob/main/docs/src/api/band.md" title="Edit source on GitHub"><span class="docs-icon fa-solid"></span></a><a class="docs-settings-button docs-navbar-link fa-solid fa-gear" id="documenter-settings-button" href="#" title="Settings"></a><a class="docs-article-toggle-button fa-solid fa-chevron-up" id="documenter-article-toggle-button" href="javascript:;" title="Collapse all docstrings"></a></div></header><article class="content" id="documenter-page"><h1 id="pw.x"><a class="docs-heading-anchor" href="#pw.x"><code>pw.x</code></a><a id="pw.x-1"></a><a class="docs-heading-anchor-permalink" href="#pw.x" title="Permalink"></a></h1><h2 id="Index"><a class="docs-heading-anchor" href="#Index">Index</a><a id="Index-1"></a><a class="docs-heading-anchor-permalink" href="#Index" title="Permalink"></a></h2><ul><li><a href="#QuantumEspressoIO.guess_high_symmetry_kpoints-Tuple{AbstractVector}"><code>QuantumEspressoIO.guess_high_symmetry_kpoints</code></a></li><li><a href="#QuantumEspressoIO.read_band_dat-Tuple{IO}"><code>QuantumEspressoIO.read_band_dat</code></a></li></ul><h2 id="Documentation"><a class="docs-heading-anchor" href="#Documentation">Documentation</a><a id="Documentation-1"></a><a class="docs-heading-anchor-permalink" href="#Documentation" title="Permalink"></a></h2><article><details class="docstring" open="true"><summary id="QuantumEspressoIO.guess_high_symmetry_kpoints-Tuple{AbstractVector}"><a class="docstring-binding" href="#QuantumEspressoIO.guess_high_symmetry_kpoints-Tuple{AbstractVector}"><code>QuantumEspressoIO.guess_high_symmetry_kpoints</code></a> — <span class="docstring-category">Method</span></summary><section><div><pre><code class="language-julia hljs">guess_high_symmetry_kpoints(kpoints; atol) |
3 | | -</code></pre><p>Guess high symmetry points from kpoint coordinates.</p><p>If there is angle between two consecutive kpoints, then it is identified as a high-symmetry kpoint.</p><p><strong>Arguments</strong></p><ul><li><code>kpoints</code>: kpoints in Cartesian coordinates</li></ul><p><strong>Keyword Arguments</strong></p><ul><li><code>atol</code>: Absolute tolerance for checking cross product of two vectors</li></ul><p><strong>Returns</strong></p><ul><li>Vector of indices of high-symmetry points</li></ul><p><strong>Examples</strong></p><p>```jldoctest; setup = (using QuantumEspressoIO: guess<em>high</em>symmetry<em>kpoints) kpoints = [ [0.0, 0.0, 0.0], [0.1, 0.0, 0.0], [0.2, 0.0, 0.0], [0.2, 0.1, 0.0], [0.2, 0.1, 0.1], ] guess</em>high<em>symmetry</em>kpoints(kpoints)</p><p><strong>output</strong></p><p>[1, 3, 4, 5]</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/atomology/QuantumEspressoIO.jl/blob/b2e3f49f18dc301f14427e3f296bf028fa37b392/src/band.jl#L85-L114">source</a></section></details></article><article><details class="docstring" open="true"><summary id="QuantumEspressoIO.read_band_dat-Tuple{IO}"><a class="docstring-binding" href="#QuantumEspressoIO.read_band_dat-Tuple{IO}"><code>QuantumEspressoIO.read_band_dat</code></a> — <span class="docstring-category">Method</span></summary><section><div><pre><code class="language-julia hljs">read_band_dat(io) |
| 3 | +</code></pre><p>Guess high symmetry points from kpoint coordinates.</p><p>If there is angle between two consecutive kpoints, then it is identified as a high-symmetry kpoint.</p><p><strong>Arguments</strong></p><ul><li><code>kpoints</code>: kpoints in Cartesian coordinates</li></ul><p><strong>Keyword Arguments</strong></p><ul><li><code>atol</code>: Absolute tolerance for checking cross product of two vectors</li></ul><p><strong>Returns</strong></p><ul><li>Vector of indices of high-symmetry points</li></ul><p><strong>Examples</strong></p><p>```jldoctest; setup = (using QuantumEspressoIO: guess<em>high</em>symmetry<em>kpoints) kpoints = [ [0.0, 0.0, 0.0], [0.1, 0.0, 0.0], [0.2, 0.0, 0.0], [0.2, 0.1, 0.0], [0.2, 0.1, 0.1], ] guess</em>high<em>symmetry</em>kpoints(kpoints)</p><p><strong>output</strong></p><p>[1, 3, 4, 5]</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/atomology/QuantumEspressoIO.jl/blob/82a94235682ce04282d81593eeaa10fe4523b343/src/band.jl#L85-L114">source</a></section></details></article><article><details class="docstring" open="true"><summary id="QuantumEspressoIO.read_band_dat-Tuple{IO}"><a class="docstring-binding" href="#QuantumEspressoIO.read_band_dat-Tuple{IO}"><code>QuantumEspressoIO.read_band_dat</code></a> — <span class="docstring-category">Method</span></summary><section><div><pre><code class="language-julia hljs">read_band_dat(io) |
4 | 4 | </code></pre><p>Read QE <code>bands.x</code> output data file.</p><p>The band data file is generated by <code>bands.x</code> with the following parameters:</p><pre><code class="language-julia hljs">&BANDS |
5 | 5 | filband = 'band.out' |
6 | 6 | /</code></pre><p>The data file has format</p><pre><code class="language-julia hljs"> &plot nbnd= 20, nks= 380 / |
|
9 | 9 | 17.841 17.841 17.902 19.666 25.961 26.563 28.186 28.186 28.368 28.368 |
10 | 10 | -0.495000 0.495000 0.495000 |
11 | 11 | -3.322 -0.664 5.173 5.173 7.994 9.725 9.725 14.148 16.980 16.980 |
12 | | -...</code></pre><p><strong>Returns</strong></p><ul><li><code>kpoints</code>: Vector of kpoints in Cartesian coordinates, but scaled by QE <code>alat</code></li><li><code>eigenvalues</code>: Vector of eigenvalues for each kpoint</li></ul><p><strong>Examples</strong></p><p>```jldoctest; setup = (using QuantumEspressoIO: read<em>band</em>dat) io = IOBuffer("""&plot nbnd= 11, nks= 1 / 0.0 0.0 0.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 """) read<em>band</em>dat(io)</p><p><strong>output</strong></p><p>(kpoints = StaticArraysCore.SVector{3, Float64}[[0.0, 0.0, 0.0]], eigenvalues = [[-1.0, 0.0, 1.0, 2.0, 3.0, 4.0, 5.0, 6.0, 7.0, 8.0, 9.0]])</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/atomology/QuantumEspressoIO.jl/blob/b2e3f49f18dc301f14427e3f296bf028fa37b392/src/band.jl#L3-L40">source</a></section></details></article></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../pw/">« <code>pw.x</code></a><a class="docs-footer-nextpage" href="../projwfc/"><code>projwfc.x</code> »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="auto">Automatic (OS)</option><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="catppuccin-latte">catppuccin-latte</option><option value="catppuccin-frappe">catppuccin-frappe</option><option value="catppuccin-macchiato">catppuccin-macchiato</option><option value="catppuccin-mocha">catppuccin-mocha</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.17.0 on <span class="colophon-date" title="Thursday 9 April 2026 18:18">Thursday 9 April 2026</span>. Using Julia version 1.12.5.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html> |
| 12 | +...</code></pre><p><strong>Returns</strong></p><ul><li><code>kpoints</code>: Vector of kpoints in Cartesian coordinates, but scaled by QE <code>alat</code></li><li><code>eigenvalues</code>: Vector of eigenvalues for each kpoint</li></ul><p><strong>Examples</strong></p><p>```jldoctest; setup = (using QuantumEspressoIO: read<em>band</em>dat) io = IOBuffer("""&plot nbnd= 11, nks= 1 / 0.0 0.0 0.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 """) read<em>band</em>dat(io)</p><p><strong>output</strong></p><p>(kpoints = StaticArraysCore.SVector{3, Float64}[[0.0, 0.0, 0.0]], eigenvalues = [[-1.0, 0.0, 1.0, 2.0, 3.0, 4.0, 5.0, 6.0, 7.0, 8.0, 9.0]])</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/atomology/QuantumEspressoIO.jl/blob/82a94235682ce04282d81593eeaa10fe4523b343/src/band.jl#L3-L40">source</a></section></details></article></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../pw/">« <code>pw.x</code></a><a class="docs-footer-nextpage" href="../projwfc/"><code>projwfc.x</code> »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="auto">Automatic (OS)</option><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="catppuccin-latte">catppuccin-latte</option><option value="catppuccin-frappe">catppuccin-frappe</option><option value="catppuccin-macchiato">catppuccin-macchiato</option><option value="catppuccin-mocha">catppuccin-mocha</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.17.0 on <span class="colophon-date" title="Wednesday 3 June 2026 07:10">Wednesday 3 June 2026</span>. Using Julia version 1.12.6.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html> |
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