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<h1>The tutorial 8th<a class="headerlink" href="#the-tutorial-8th" title="Link to this heading">#</a></h1> |
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<p>Describes how PyXplore processes X-ray photoelectron spectroscopy (XPS) data.</p> |
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<div><p><strong>1. Save your XPS data to the root directory and rename the file to <code class="docutils literal notranslate"><span class="pre">int.csv</span></code>.</strong></p> |
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<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="c1"># import PyXplore package</span> |
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<span class="kn">from</span> <span class="nn">PyXplore</span> <span class="kn">import</span> <span class="n">WPEM</span> |
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<span class="kn">import</span> <span class="nn">pandas</span> <span class="k">as</span> <span class="nn">pd</span> |
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</pre></div> |
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</div> |
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</div> |
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<div class="cell_output docutils container"> |
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<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>██╗ ██╗██████╗ ███████╗███╗ ███╗ |
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██║ ██║██╔══██╗██╔════╝████╗ ████║ |
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██║ █╗ ██║██████╔╝█████╗ ██╔████╔██║ |
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██║███╗██║██╔═══╝ ██╔══╝ ██║╚██╔╝██║ |
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╚███╔███╔╝██║ ███████╗██║ ╚═╝ ██║ |
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╚══╝╚══╝ ╚═╝ ╚══════╝╚═╝ ╚═╝ |
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A Diffraction Refinement Software : WPEM |
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Bin Cao, Advanced Materials Thrust, Hong Kong University of Science and Technology (Guangzhou) |
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URL : https://github.com/Bin-Cao/WPEM |
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Executed on : 2025-07-22 11:02:07 | Have a great day. |
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==================================================================================================== |
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</pre></div> |
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</div> |
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</div> |
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</div> |
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<blockquote> |
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<div><p><strong>2. Parse your diffraction data (<code class="docutils literal notranslate"><span class="pre">bing</span> <span class="pre">energy</span></code>, intensity) and perform background processing.</strong></p> |
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</div></blockquote> |
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<div class="cell docutils container"> |
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<div class="cell_input docutils container"> |
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<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">intensity_csv</span> <span class="o">=</span> <span class="n">pd</span><span class="o">.</span><span class="n">read_csv</span><span class="p">(</span><span class="sa">r</span><span class="s1">'int.csv'</span><span class="p">,</span><span class="n">header</span><span class="o">=</span><span class="kc">None</span> <span class="p">)</span> |
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<span class="n">var</span> <span class="o">=</span> <span class="n">WPEM</span><span class="o">.</span><span class="n">BackgroundFit</span><span class="p">(</span><span class="n">intensity_csv</span><span class="p">,</span><span class="n">segement</span><span class="o">=</span><span class="p">[[</span><span class="mi">910</span><span class="p">,</span><span class="mi">931</span><span class="p">],[</span><span class="mi">948</span><span class="p">,</span><span class="mi">952</span><span class="p">],[</span><span class="mi">958</span><span class="p">,</span><span class="mi">959</span><span class="p">],[</span><span class="mi">966</span><span class="p">,</span><span class="mi">970</span><span class="p">]],</span><span class="n">bac_num</span><span class="o">=</span><span class="mi">120</span><span class="p">,</span><span class="n">Model</span><span class="o">=</span><span class="s1">'XPS'</span><span class="p">,</span><span class="n">noise</span> <span class="o">=</span> <span class="mf">0.05</span><span class="p">,</span><span class="n">bac_var_type</span><span class="o">=</span><span class="s1">'multivariate gaussian'</span><span class="p">)</span> |
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</pre></div> |
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</div> |
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</div> |
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<div class="cell_output docutils container"> |
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<img alt="../../_images/9a72e2a8dccbcf64abfeb8a2eab9fa988629866dce60f476adac1acee635b9c7.png" src="../../_images/9a72e2a8dccbcf64abfeb8a2eab9fa988629866dce60f476adac1acee635b9c7.png" /> |
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<img alt="../../_images/a7d040a67d12e14e2a70047ab928c73da14f75827fb366f931965173a18ff060.png" src="../../_images/a7d040a67d12e14e2a70047ab928c73da14f75827fb366f931965173a18ff060.png" /> |
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<img alt="../../_images/d787df8081dcd8cf12cefc99637d7a8d3e1b3204bf8edf07912ac1c716a7771d.png" src="../../_images/d787df8081dcd8cf12cefc99637d7a8d3e1b3204bf8edf07912ac1c716a7771d.png" /> |
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<img alt="../../_images/60c6db4eaa2cab53d24386ec1b18c1a9bea706b82bb6b2710ff4247625087ac7.png" src="../../_images/60c6db4eaa2cab53d24386ec1b18c1a9bea706b82bb6b2710ff4247625087ac7.png" /> |
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<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>================================ |
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</pre></div> |
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</div> |
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<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span><Figure size 640x480 with 0 Axes> |
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</pre></div> |
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</div> |
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</div> |
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</div> |
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<blockquote> |
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<div><p><strong>3. After running the code, a new folder named <code class="docutils literal notranslate"><span class="pre">ConvertedDocuments</span></code> will be created in the root directory. This folder contains the background information.</strong></p> |
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</div></blockquote> |
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<blockquote> |
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<div><p><strong>Copy the two important files — <code class="docutils literal notranslate"><span class="pre">bac.csv</span></code> and <code class="docutils literal notranslate"><span class="pre">no_bac_intensity.csv</span></code> — from <code class="docutils literal notranslate"><span class="pre">ConvertedDocuments</span></code> into the root directory, as they are required for the next steps.</strong></p> |
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</div></blockquote> |
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<div class="admonition seealso"> |
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<p class="admonition-title">See also</p> |
|
|
<p>A key difference with XPS is that the initial binding energy needs to be queried and input using two parameters: <code class="docutils literal notranslate"><span class="pre">AtomIdentifier</span></code> and <code class="docutils literal notranslate"><span class="pre">satellitePeaks</span></code>.**</p> |
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</div> |
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<div class="cell docutils container"> |
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<div class="cell_input docutils container"> |
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<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">AtomIdentifier</span> <span class="o">=</span> <span class="p">[[</span><span class="s1">'CuII'</span><span class="p">,</span><span class="s1">'2p3/2'</span><span class="p">,</span><span class="mf">933.7</span><span class="p">,],[</span><span class="s1">'CuII'</span><span class="p">,</span><span class="s1">'2p1/2'</span><span class="p">,</span><span class="mi">954</span><span class="p">,],]</span> |
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<span class="n">satellitePeaks</span> <span class="o">=</span> <span class="p">[[</span><span class="s1">'CuII'</span><span class="p">,</span> <span class="s1">'2p3/2'</span><span class="p">,</span><span class="mf">941.6</span><span class="p">,],[</span><span class="s1">'CuII'</span><span class="p">,</span><span class="s1">'2p3/2'</span><span class="p">,</span><span class="mf">943.4</span><span class="p">],[</span><span class="s1">'CuII'</span><span class="p">,</span><span class="s1">'2p1/2'</span><span class="p">,</span><span class="mf">962.5</span><span class="p">,],]</span> |
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<span class="c1"># The file name of non-background data </span> |
|
|
<span class="n">no_bac_intensity_file</span> <span class="o">=</span> <span class="s2">"no_bac_intensity.csv"</span> |
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|
<span class="c1"># The file name of raw/original data </span> |
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|
<span class="n">original_file</span> <span class="o">=</span> <span class="s2">"int.csv"</span> |
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|
<span class="c1"># The file name of background data </span> |
|
|
<span class="n">bacground_file</span> <span class="o">=</span> <span class="s2">"bac.csv"</span> |
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|
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<span class="c1"># Execute the model</span> |
|
|
<span class="n">WPEM</span><span class="o">.</span><span class="n">XPSfit</span><span class="p">(</span> |
|
|
<span class="n">var</span><span class="p">,</span> <span class="n">AtomIdentifier</span><span class="p">,</span> <span class="n">satellitePeaks</span><span class="p">,</span><span class="n">no_bac_intensity_file</span><span class="p">,</span> <span class="n">original_file</span><span class="p">,</span> <span class="n">bacground_file</span><span class="p">,</span> |
|
|
<span class="n">bta</span> <span class="o">=</span> <span class="mf">0.80</span><span class="p">,</span><span class="n">iter_max</span> <span class="o">=</span> <span class="mi">50</span><span class="p">,</span> |
|
|
<span class="p">)</span> |
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</pre></div> |
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</div> |
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</div> |
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<div class="cell_output docutils container"> |
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<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Started at Tue Jul 22 11:02:12 2025 |
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|
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|
Initialization |
|
|
-------------------------------------------------------------------------------- |
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|
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|
|
—————————— Initilize the parameters by WPEM —————————— |
|
|
Parameters of XPS are initialized has been completed |
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</pre></div> |
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</div> |
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<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 0%| | 0/50 [00:00<?, ?it/s] |
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</pre></div> |
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</div> |
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<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 10%|████▍ | 5/50 [00:00<00:01, 41.72it/s] |
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</pre></div> |
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</div> |
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<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>WPEM 0-th iteration |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.7, [2, 1, 1.5]], ['CuII', '2p1/2', 954, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.6], ['CuII', '2p3/2', 943.4], ['CuII', '2p1/2', 962.5]]] |
|
|
Rp:45.523 | Rwp:51.131 | Rsquare:287.228 |
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|
|
|
|
|
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WPEM 1-th iteration |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.7, [2, 1, 1.5]], ['CuII', '2p1/2', 954, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.6], ['CuII', '2p3/2', 943.4], ['CuII', '2p1/2', 962.5]]] |
|
|
Rp:45.938 | Rwp:51.811 | Rsquare:294.326 |
|
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|
|
|
|
|
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WPEM 2-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.799 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5567944942568406 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.882, [2, 1, 1.5]], ['CuII', '2p1/2', 953.956, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.462], ['CuII', '2p3/2', 943.371], ['CuII', '2p1/2', 962.385]]] |
|
|
Rp:46.259 | Rwp:52.489 | Rsquare:301.292 |
|
|
|
|
|
|
|
|
WPEM 3-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.795 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5493864287697079 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.89, [2, 1, 1.5]], ['CuII', '2p1/2', 953.951, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.494], ['CuII', '2p3/2', 943.403], ['CuII', '2p1/2', 962.384]]] |
|
|
Rp:46.344 | Rwp:52.587 | Rsquare:302.297 |
|
|
|
|
|
|
|
|
WPEM 4-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.793 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5472711772701394 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.895, [2, 1, 1.5]], ['CuII', '2p1/2', 953.95, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.493], ['CuII', '2p3/2', 943.427], ['CuII', '2p1/2', 962.382]]] |
|
|
Rp:46.408 | Rwp:52.650 | Rsquare:303.038 |
|
|
|
|
|
|
|
|
WPEM 5-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.792 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.546155096073957 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.898, [2, 1, 1.5]], ['CuII', '2p1/2', 953.95, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.491], ['CuII', '2p3/2', 943.444], ['CuII', '2p1/2', 962.38]]] |
|
|
Rp:46.461 | Rwp:52.699 | Rsquare:303.633 |
|
|
|
|
|
|
|
|
WPEM 6-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.79 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5454956959926958 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.904, [2, 1, 1.5]], ['CuII', '2p1/2', 953.949, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.488], ['CuII', '2p3/2', 943.456], ['CuII', '2p1/2', 962.377]]] |
|
|
Rp:46.505 | Rwp:52.739 | Rsquare:304.134 |
|
|
|
|
|
|
|
|
WPEM 7-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.789 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5451827544054262 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.907, [2, 1, 1.5]], ['CuII', '2p1/2', 953.95, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.484], ['CuII', '2p3/2', 943.465], ['CuII', '2p1/2', 962.375]]] |
|
|
Rp:46.544 | Rwp:52.777 | Rsquare:304.591 |
|
|
|
|
|
|
|
|
WPEM 8-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.788 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5451634921635551 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.911, [2, 1, 1.5]], ['CuII', '2p1/2', 953.95, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.481], ['CuII', '2p3/2', 943.471], ['CuII', '2p1/2', 962.372]]] |
|
|
Rp:46.580 | Rwp:52.811 | Rsquare:305.005 |
|
|
|
|
|
|
|
|
WPEM 9-th iteration |
|
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</pre></div> |
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</div> |
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<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Under the central field approximation, the effective charge of CuII is: |
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</pre></div> |
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</div> |
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<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 20%|████████▌ | 10/50 [00:00<00:00, 42.08it/s] |
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</pre></div> |
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</div> |
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<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 30%|████████████▉ | 15/50 [00:00<00:00, 42.40it/s] |
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</pre></div> |
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</div> |
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<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 25.788 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5453921338017769 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.913, [2, 1, 1.5]], ['CuII', '2p1/2', 953.952, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.478], ['CuII', '2p3/2', 943.475], ['CuII', '2p1/2', 962.369]]] |
|
|
Rp:46.613 | Rwp:52.844 | Rsquare:305.400 |
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|
|
|
|
|
|
|
WPEM 10-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.787 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5458271150863314 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.916, [2, 1, 1.5]], ['CuII', '2p1/2', 953.953, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.475], ['CuII', '2p3/2', 943.478], ['CuII', '2p1/2', 962.366]]] |
|
|
Rp:46.642 | Rwp:52.873 | Rsquare:305.753 |
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|
|
|
|
|
|
WPEM 11-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.786 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5464314126562455 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.92, [2, 1, 1.5]], ['CuII', '2p1/2', 953.953, [2, 1, 0.5]]]] |
|
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The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.472], ['CuII', '2p3/2', 943.481], ['CuII', '2p1/2', 962.363]]] |
|
|
Rp:46.669 | Rwp:52.900 | Rsquare:306.083 |
|
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|
|
|
|
|
|
WPEM 12-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.785 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5471734006441921 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.923, [2, 1, 1.5]], ['CuII', '2p1/2', 953.953, [2, 1, 0.5]]]] |
|
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The energies of satellite peak are: |
|
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[[['CuII', '2p3/2', 941.469], ['CuII', '2p3/2', 943.482], ['CuII', '2p1/2', 962.36]]] |
|
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Rp:46.694 | Rwp:52.926 | Rsquare:306.393 |
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|
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WPEM 13-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.785 |
|
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The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5480263287264948 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.925, [2, 1, 1.5]], ['CuII', '2p1/2', 953.955, [2, 1, 0.5]]]] |
|
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The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.467], ['CuII', '2p3/2', 943.484], ['CuII', '2p1/2', 962.358]]] |
|
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Rp:46.719 | Rwp:52.951 | Rsquare:306.698 |
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WPEM 14-th iteration |
|
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Under the central field approximation, the effective charge of CuII is: 25.784 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5489679638914116 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.929, [2, 1, 1.5]], ['CuII', '2p1/2', 953.956, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.465], ['CuII', '2p3/2', 943.484], ['CuII', '2p1/2', 962.355]]] |
|
|
Rp:46.742 | Rwp:52.974 | Rsquare:306.972 |
|
|
|
|
|
|
|
|
WPEM 15-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.784 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5499791639996481 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.93, [2, 1, 1.5]], ['CuII', '2p1/2', 953.958, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.463], ['CuII', '2p3/2', 943.485], ['CuII', '2p1/2', 962.352]]] |
|
|
Rp:46.765 | Rwp:52.997 | Rsquare:307.245 |
|
|
|
|
|
|
|
|
WPEM 16-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.783 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5510444226206037 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.934, [2, 1, 1.5]], ['CuII', '2p1/2', 953.958, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.461], ['CuII', '2p3/2', 943.486], ['CuII', '2p1/2', 962.349]]] |
|
|
Rp:46.786 | Rwp:53.017 | Rsquare:307.489 |
|
|
|
|
|
|
|
|
WPEM 17-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.783 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5521503490396586 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.936, [2, 1, 1.5]], ['CuII', '2p1/2', 953.96, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.459], ['CuII', '2p3/2', 943.486], ['CuII', '2p1/2', 962.346]]] |
|
|
Rp:46.807 | Rwp:53.037 | Rsquare:307.734 |
|
|
|
|
|
|
|
|
WPEM 18-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.782 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5532863008297899 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.939, [2, 1, 1.5]], ['CuII', '2p1/2', 953.96, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.458], ['CuII', '2p3/2', 943.486], ['CuII', '2p1/2', 962.343]]] |
|
|
Rp:46.825 | Rwp:53.055 | Rsquare:307.952 |
|
|
|
|
|
|
|
|
WPEM 19-th iteration |
|
|
</pre></div> |
|
|
</div> |
|
|
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Under the central field approximation, the effective charge of CuII is: |
|
|
</pre></div> |
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|
</div> |
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<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 40%|█████████████████▏ | 20/50 [00:00<00:00, 42.56it/s] |
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</pre></div> |
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</div> |
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<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 50%|█████████████████████▌ | 25/50 [00:00<00:00, 42.52it/s] |
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</pre></div> |
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</div> |
|
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<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 25.782 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5544429415618155 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.941, [2, 1, 1.5]], ['CuII', '2p1/2', 953.962, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.457], ['CuII', '2p3/2', 943.486], ['CuII', '2p1/2', 962.341]]] |
|
|
Rp:46.844 | Rwp:53.072 | Rsquare:308.171 |
|
|
|
|
|
|
|
|
WPEM 20-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.781 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.555613074431947 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.944, [2, 1, 1.5]], ['CuII', '2p1/2', 953.962, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.456], ['CuII', '2p3/2', 943.486], ['CuII', '2p1/2', 962.338]]] |
|
|
Rp:46.860 | Rwp:53.088 | Rsquare:308.365 |
|
|
|
|
|
|
|
|
WPEM 21-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.781 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5567901839116616 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.946, [2, 1, 1.5]], ['CuII', '2p1/2', 953.964, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.455], ['CuII', '2p3/2', 943.485], ['CuII', '2p1/2', 962.336]]] |
|
|
Rp:46.877 | Rwp:53.104 | Rsquare:308.561 |
|
|
|
|
|
|
|
|
WPEM 22-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.781 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.557969499145315 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.948, [2, 1, 1.5]], ['CuII', '2p1/2', 953.966, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.454], ['CuII', '2p3/2', 943.485], ['CuII', '2p1/2', 962.333]]] |
|
|
Rp:46.893 | Rwp:53.119 | Rsquare:308.747 |
|
|
|
|
|
|
|
|
WPEM 23-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.78 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5591467458468962 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.951, [2, 1, 1.5]], ['CuII', '2p1/2', 953.966, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.453], ['CuII', '2p3/2', 943.485], ['CuII', '2p1/2', 962.331]]] |
|
|
Rp:46.907 | Rwp:53.131 | Rsquare:308.908 |
|
|
|
|
|
|
|
|
WPEM 24-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.78 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5603181176256709 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.953, [2, 1, 1.5]], ['CuII', '2p1/2', 953.967, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.452], ['CuII', '2p3/2', 943.484], ['CuII', '2p1/2', 962.328]]] |
|
|
Rp:46.921 | Rwp:53.144 | Rsquare:309.075 |
|
|
|
|
|
|
|
|
WPEM 25-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.78 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5614811413142897 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.954, [2, 1, 1.5]], ['CuII', '2p1/2', 953.969, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.451], ['CuII', '2p3/2', 943.484], ['CuII', '2p1/2', 962.326]]] |
|
|
Rp:46.935 | Rwp:53.156 | Rsquare:309.232 |
|
|
|
|
|
|
|
|
WPEM 26-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.779 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.562633440628492 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.957, [2, 1, 1.5]], ['CuII', '2p1/2', 953.969, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.451], ['CuII', '2p3/2', 943.483], ['CuII', '2p1/2', 962.324]]] |
|
|
Rp:46.946 | Rwp:53.167 | Rsquare:309.365 |
|
|
|
|
|
|
|
|
WPEM 27-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.779 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5637727599829994 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.959, [2, 1, 1.5]], ['CuII', '2p1/2', 953.971, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.45], ['CuII', '2p3/2', 943.482], ['CuII', '2p1/2', 962.322]]] |
|
|
Rp:46.959 | Rwp:53.177 | Rsquare:309.506 |
|
|
|
|
|
|
|
|
WPEM 28-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.779 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5648979422231769 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.96, [2, 1, 1.5]], ['CuII', '2p1/2', 953.972, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.45], ['CuII', '2p3/2', 943.482], ['CuII', '2p1/2', 962.32]]] |
|
|
Rp:46.970 | Rwp:53.188 | Rsquare:309.638 |
|
|
|
|
|
|
|
|
WPEM 29-th iteration |
|
|
</pre></div> |
|
|
</div> |
|
|
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Under the central field approximation, the effective charge of CuII is: |
|
|
</pre></div> |
|
|
</div> |
|
|
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 60%|█████████████████████████▊ | 30/50 [00:00<00:00, 42.60it/s] |
|
|
</pre></div> |
|
|
</div> |
|
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<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 70%|██████████████████████████████ | 35/50 [00:00<00:00, 42.74it/s] |
|
|
</pre></div> |
|
|
</div> |
|
|
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 25.778 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5660076798457581 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.963, [2, 1, 1.5]], ['CuII', '2p1/2', 953.972, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.449], ['CuII', '2p3/2', 943.481], ['CuII', '2p1/2', 962.318]]] |
|
|
Rp:46.980 | Rwp:53.196 | Rsquare:309.749 |
|
|
|
|
|
|
|
|
WPEM 30-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.778 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5671005785860104 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.965, [2, 1, 1.5]], ['CuII', '2p1/2', 953.973, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.449], ['CuII', '2p3/2', 943.48], ['CuII', '2p1/2', 962.316]]] |
|
|
Rp:46.991 | Rwp:53.205 | Rsquare:309.867 |
|
|
|
|
|
|
|
|
WPEM 31-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.778 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5681762572904128 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.966, [2, 1, 1.5]], ['CuII', '2p1/2', 953.975, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.448], ['CuII', '2p3/2', 943.479], ['CuII', '2p1/2', 962.315]]] |
|
|
Rp:47.001 | Rwp:53.213 | Rsquare:309.979 |
|
|
|
|
|
|
|
|
WPEM 32-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.778 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5692340206264659 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.968, [2, 1, 1.5]], ['CuII', '2p1/2', 953.976, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.448], ['CuII', '2p3/2', 943.478], ['CuII', '2p1/2', 962.313]]] |
|
|
Rp:47.010 | Rwp:53.221 | Rsquare:310.086 |
|
|
|
|
|
|
|
|
WPEM 33-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.777 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5702732984093672 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.971, [2, 1, 1.5]], ['CuII', '2p1/2', 953.976, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.447], ['CuII', '2p3/2', 943.478], ['CuII', '2p1/2', 962.312]]] |
|
|
Rp:47.018 | Rwp:53.227 | Rsquare:310.171 |
|
|
|
|
|
|
|
|
WPEM 34-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.777 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5712933580372739 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.972, [2, 1, 1.5]], ['CuII', '2p1/2', 953.977, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.447], ['CuII', '2p3/2', 943.477], ['CuII', '2p1/2', 962.31]]] |
|
|
Rp:47.026 | Rwp:53.234 | Rsquare:310.266 |
|
|
|
|
|
|
|
|
WPEM 35-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.777 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.572294379994188 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.973, [2, 1, 1.5]], ['CuII', '2p1/2', 953.978, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.447], ['CuII', '2p3/2', 943.476], ['CuII', '2p1/2', 962.309]]] |
|
|
Rp:47.035 | Rwp:53.240 | Rsquare:310.356 |
|
|
|
|
|
|
|
|
WPEM 36-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.777 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5732761313904181 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.974, [2, 1, 1.5]], ['CuII', '2p1/2', 953.98, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.446], ['CuII', '2p3/2', 943.475], ['CuII', '2p1/2', 962.307]]] |
|
|
Rp:47.042 | Rwp:53.247 | Rsquare:310.442 |
|
|
|
|
|
|
|
|
WPEM 37-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.776 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5742384328292118 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.977, [2, 1, 1.5]], ['CuII', '2p1/2', 953.979, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.446], ['CuII', '2p3/2', 943.474], ['CuII', '2p1/2', 962.306]]] |
|
|
Rp:47.048 | Rwp:53.251 | Rsquare:310.507 |
|
|
|
|
|
|
|
|
WPEM 38-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.776 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5751808651457964 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.978, [2, 1, 1.5]], ['CuII', '2p1/2', 953.98, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.446], ['CuII', '2p3/2', 943.473], ['CuII', '2p1/2', 962.305]]] |
|
|
Rp:47.055 | Rwp:53.256 | Rsquare:310.584 |
|
|
|
|
|
|
|
|
WPEM 39-th iteration |
|
|
</pre></div> |
|
|
</div> |
|
|
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 80%|██████████████████████████████████▍ | 40/50 [00:00<00:00, 41.60it/s] |
|
|
</pre></div> |
|
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</div> |
|
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<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> 90%|██████████████████████████████████████▋ | 45/50 [00:01<00:00, 41.77it/s] |
|
|
</pre></div> |
|
|
</div> |
|
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<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Under the central field approximation, the effective charge of CuII is: 25.776 |
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The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5761039142795297 |
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The energies of electrons are: |
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[[['CuII', '2p3/2', 933.979, [2, 1, 1.5]], ['CuII', '2p1/2', 953.981, [2, 1, 0.5]]]] |
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The energies of satellite peak are: |
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[[['CuII', '2p3/2', 941.446], ['CuII', '2p3/2', 943.472], ['CuII', '2p1/2', 962.304]]] |
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Rp:47.063 | Rwp:53.262 | Rsquare:310.657 |
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WPEM 40-th iteration |
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Under the central field approximation, the effective charge of CuII is: 25.776 |
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The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.577007586734658 |
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The energies of electrons are: |
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[[['CuII', '2p3/2', 933.98, [2, 1, 1.5]], ['CuII', '2p1/2', 953.982, [2, 1, 0.5]]]] |
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The energies of satellite peak are: |
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[[['CuII', '2p3/2', 941.446], ['CuII', '2p3/2', 943.472], ['CuII', '2p1/2', 962.303]]] |
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Rp:47.070 | Rwp:53.266 | Rsquare:310.726 |
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WPEM 41-th iteration |
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Under the central field approximation, the effective charge of CuII is: 25.775 |
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The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5778919101049942 |
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The energies of electrons are: |
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[[['CuII', '2p3/2', 933.983, [2, 1, 1.5]], ['CuII', '2p1/2', 953.982, [2, 1, 0.5]]]] |
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The energies of satellite peak are: |
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[[['CuII', '2p3/2', 941.445], ['CuII', '2p3/2', 943.471], ['CuII', '2p1/2', 962.302]]] |
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Rp:47.075 | Rwp:53.269 | Rsquare:310.775 |
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WPEM 42-th iteration |
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|
Under the central field approximation, the effective charge of CuII is: 25.775 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5787566161284525 |
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|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.984, [2, 1, 1.5]], ['CuII', '2p1/2', 953.983, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.445], ['CuII', '2p3/2', 943.47], ['CuII', '2p1/2', 962.301]]] |
|
|
Rp:47.082 | Rwp:53.274 | Rsquare:310.838 |
|
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|
|
|
|
|
|
WPEM 43-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.775 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5796023832221879 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.985, [2, 1, 1.5]], ['CuII', '2p1/2', 953.984, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.445], ['CuII', '2p3/2', 943.469], ['CuII', '2p1/2', 962.3]]] |
|
|
Rp:47.088 | Rwp:53.278 | Rsquare:310.897 |
|
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|
|
|
|
|
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WPEM 44-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.775 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.580429346649011 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.986, [2, 1, 1.5]], ['CuII', '2p1/2', 953.985, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.445], ['CuII', '2p3/2', 943.468], ['CuII', '2p1/2', 962.299]]] |
|
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Rp:47.094 | Rwp:53.282 | Rsquare:310.953 |
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|
|
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|
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WPEM 45-th iteration |
|
|
Under the central field approximation, the effective charge of CuII is: 25.775 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5812376463631543 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.986, [2, 1, 1.5]], ['CuII', '2p1/2', 953.986, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.445], ['CuII', '2p3/2', 943.468], ['CuII', '2p1/2', 962.298]]] |
|
|
Rp:47.100 | Rwp:53.286 | Rsquare:311.006 |
|
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|
|
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|
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WPEM 46-th iteration |
|
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Under the central field approximation, the effective charge of CuII is: 25.774 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5820274758618512 |
|
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The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.989, [2, 1, 1.5]], ['CuII', '2p1/2', 953.985, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.445], ['CuII', '2p3/2', 943.467], ['CuII', '2p1/2', 962.298]]] |
|
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Rp:47.104 | Rwp:53.287 | Rsquare:311.041 |
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|
|
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|
WPEM 47-th iteration |
|
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Under the central field approximation, the effective charge of CuII is: 25.774 |
|
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The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5827986841757195 |
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The energies of electrons are: |
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|
[[['CuII', '2p3/2', 933.99, [2, 1, 1.5]], ['CuII', '2p1/2', 953.986, [2, 1, 0.5]]]] |
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The energies of satellite peak are: |
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[[['CuII', '2p3/2', 941.445], ['CuII', '2p3/2', 943.466], ['CuII', '2p1/2', 962.297]]] |
|
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Rp:47.110 | Rwp:53.291 | Rsquare:311.089 |
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|
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WPEM 48-th iteration |
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Under the central field approximation, the effective charge of CuII is: 25.774 |
|
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The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5835520752315267 |
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|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.99, [2, 1, 1.5]], ['CuII', '2p1/2', 953.987, [2, 1, 0.5]]]] |
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The energies of satellite peak are: |
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[[['CuII', '2p3/2', 941.445], ['CuII', '2p3/2', 943.465], ['CuII', '2p1/2', 962.296]]] |
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</pre></div> |
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</div> |
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<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>100%|███████████████████████████████████████████| 50/50 [00:01<00:00, 42.14it/s] |
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</pre></div> |
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</div> |
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<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>100%|███████████████████████████████████████████| 50/50 [00:01<00:00, 42.20it/s] |
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</pre></div> |
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</div> |
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<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span> |
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</pre></div> |
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</div> |
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<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Rp:47.115 | Rwp:53.294 | Rsquare:311.135 |
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WPEM 49-th iteration |
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Under the central field approximation, the effective charge of CuII is: 25.774 |
|
|
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5842878717303636 |
|
|
The energies of electrons are: |
|
|
[[['CuII', '2p3/2', 933.991, [2, 1, 1.5]], ['CuII', '2p1/2', 953.987, [2, 1, 0.5]]]] |
|
|
The energies of satellite peak are: |
|
|
[[['CuII', '2p3/2', 941.444], ['CuII', '2p3/2', 943.465], ['CuII', '2p1/2', 962.296]]] |
|
|
Rp:47.120 | Rwp:53.297 | Rsquare:311.179 |
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|
|
|
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|
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After update the background : Rp = 47.075 | Rwp = 53.216 | Rsquare = 310.640 |
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</pre></div> |
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</div> |
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<img alt="../../_images/e771332a0c9b055fc96971b62ad709146904438581e58c52ce40bb694f5637b4.png" src="../../_images/e771332a0c9b055fc96971b62ad709146904438581e58c52ce40bb694f5637b4.png" /> |
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<img alt="../../_images/1790b28cbec61f61dc4307fca2564753bcf459a701a8345baefcbb07126d19b1.png" src="../../_images/1790b28cbec61f61dc4307fca2564753bcf459a701a8345baefcbb07126d19b1.png" /> |
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<img alt="../../_images/2af622ccdec2bd40c06a663dbcef632af0718e6e48228cffd81521607078c23a.png" src="../../_images/2af622ccdec2bd40c06a663dbcef632af0718e6e48228cffd81521607078c23a.png" /> |
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<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>50-th iterations, reach the maximum number of iteration steps. |
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Rp: 47.075 |
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Rwp: 53.216 |
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WPEM-XPS program running time : 0 hours 0 minute 5 second |
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</pre></div> |
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</div> |
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<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>'0 hours 0 minute 5 second ' |
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</pre></div> |
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</div> |
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<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span><Figure size 640x480 with 0 Axes> |
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</pre></div> |
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</div> |
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</div> |
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</div> |
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<blockquote> |
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<div><p><strong>The results are saved in the <code class="docutils literal notranslate"><span class="pre">XPSFittingProfile</span></code> folder.</strong></p> |
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</div></blockquote> |
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</section> |
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