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<h1>The tutorial 8th</h1>
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<h2> Contents </h2>
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<section class="tex2jax_ignore mathjax_ignore" id="the-tutorial-8th">
<h1>The tutorial 8th<a class="headerlink" href="#the-tutorial-8th" title="Link to this heading">#</a></h1>
<p>Describes how PyXplore processes X-ray photoelectron spectroscopy (XPS) data.</p>
<section id="coding">
<h2>coding<a class="headerlink" href="#coding" title="Link to this heading">#</a></h2>
<blockquote>
<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>
</div></blockquote>
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<div class="highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="c1"># import PyXplore package</span>
<span class="kn">from</span> <span class="nn">PyXplore</span> <span class="kn">import</span> <span class="n">WPEM</span>
<span class="kn">import</span> <span class="nn">pandas</span> <span class="k">as</span> <span class="nn">pd</span>
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<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>██╗ ██╗██████╗ ███████╗███╗ ███╗
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A Diffraction Refinement Software : WPEM
Bin Cao, Advanced Materials Thrust, Hong Kong University of Science and Technology (Guangzhou)
URL : https://github.com/Bin-Cao/WPEM
Executed on : 2025-07-22 11:02:07 | Have a great day.
====================================================================================================
</pre></div>
</div>
</div>
</div>
<blockquote>
<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>
</div></blockquote>
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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>
<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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<blockquote>
<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>
</div></blockquote>
<blockquote>
<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>
</div></blockquote>
<div class="admonition seealso">
<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>
</div>
<div class="cell docutils container">
<div class="cell_input docutils container">
<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>
<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>
<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>
<span class="c1"># The file name of raw/original data </span>
<span class="n">original_file</span> <span class="o">=</span> <span class="s2">"int.csv"</span>
<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>
<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>
</pre></div>
</div>
</div>
<div class="cell_output docutils container">
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Started at Tue Jul 22 11:02:12 2025
Initialization
--------------------------------------------------------------------------------
—————————— Initilize the parameters by WPEM ——————————
Parameters of XPS are initialized has been completed
</pre></div>
</div>
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</pre></div>
</div>
<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
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
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
</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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</pre></div>
</div>
<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
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
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]]]]
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
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]]]]
The energies of satellite peak are:
[[['CuII', '2p3/2', 941.469], ['CuII', '2p3/2', 943.482], ['CuII', '2p1/2', 962.36]]]
Rp:46.694 | Rwp:52.926 | Rsquare:306.393
WPEM 13-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 0.5480263287264948
The energies of electrons are:
[[['CuII', '2p3/2', 933.925, [2, 1, 1.5]], ['CuII', '2p1/2', 953.955, [2, 1, 0.5]]]]
The energies of satellite peak are:
[[['CuII', '2p3/2', 941.467], ['CuII', '2p3/2', 943.484], ['CuII', '2p1/2', 962.358]]]
Rp:46.719 | Rwp:52.951 | Rsquare:306.698
WPEM 14-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 0.5489679638914116
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>
</div>
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</pre></div>
</div>
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</pre></div>
</div>
<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>
<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>
</div>
<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>
<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
The Integrated Energy ratio for satellite peak of [('CuII', '2p3/2'), ('CuII', '2p1/2')] is 0.5761039142795297
The energies of electrons are:
[[['CuII', '2p3/2', 933.979, [2, 1, 1.5]], ['CuII', '2p1/2', 953.981, [2, 1, 0.5]]]]
The energies of satellite peak are:
[[['CuII', '2p3/2', 941.446], ['CuII', '2p3/2', 943.472], ['CuII', '2p1/2', 962.304]]]
Rp:47.063 | Rwp:53.262 | Rsquare:310.657
WPEM 40-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 0.577007586734658
The energies of electrons are:
[[['CuII', '2p3/2', 933.98, [2, 1, 1.5]], ['CuII', '2p1/2', 953.982, [2, 1, 0.5]]]]
The energies of satellite peak are:
[[['CuII', '2p3/2', 941.446], ['CuII', '2p3/2', 943.472], ['CuII', '2p1/2', 962.303]]]
Rp:47.070 | Rwp:53.266 | Rsquare:310.726
WPEM 41-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 0.5778919101049942
The energies of electrons are:
[[['CuII', '2p3/2', 933.983, [2, 1, 1.5]], ['CuII', '2p1/2', 953.982, [2, 1, 0.5]]]]
The energies of satellite peak are:
[[['CuII', '2p3/2', 941.445], ['CuII', '2p3/2', 943.471], ['CuII', '2p1/2', 962.302]]]
Rp:47.075 | Rwp:53.269 | Rsquare:310.775
WPEM 42-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 0.5787566161284525
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
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
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]]]
Rp:47.094 | Rwp:53.282 | Rsquare:310.953
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
WPEM 46-th iteration
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
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]]]
Rp:47.104 | Rwp:53.287 | Rsquare:311.041
WPEM 47-th iteration
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 0.5827986841757195
The energies of electrons are:
[[['CuII', '2p3/2', 933.99, [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', 943.466], ['CuII', '2p1/2', 962.297]]]
Rp:47.110 | Rwp:53.291 | Rsquare:311.089
WPEM 48-th iteration
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 0.5835520752315267
The energies of electrons are:
[[['CuII', '2p3/2', 933.99, [2, 1, 1.5]], ['CuII', '2p1/2', 953.987, [2, 1, 0.5]]]]
The energies of satellite peak are:
[[['CuII', '2p3/2', 941.445], ['CuII', '2p3/2', 943.465], ['CuII', '2p1/2', 962.296]]]
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>100%|███████████████████████████████████████████| 50/50 [00:01<00:00, 42.14it/s]
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>100%|███████████████████████████████████████████| 50/50 [00:01<00:00, 42.20it/s]
</pre></div>
</div>
<div class="output stderr highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>
</pre></div>
</div>
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>Rp:47.115 | Rwp:53.294 | Rsquare:311.135
WPEM 49-th iteration
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
After update the background : Rp = 47.075 | Rwp = 53.216 | Rsquare = 310.640
</pre></div>
</div>
<img alt="../../_images/e771332a0c9b055fc96971b62ad709146904438581e58c52ce40bb694f5637b4.png" src="../../_images/e771332a0c9b055fc96971b62ad709146904438581e58c52ce40bb694f5637b4.png" />
<img alt="../../_images/1790b28cbec61f61dc4307fca2564753bcf459a701a8345baefcbb07126d19b1.png" src="../../_images/1790b28cbec61f61dc4307fca2564753bcf459a701a8345baefcbb07126d19b1.png" />
<img alt="../../_images/2af622ccdec2bd40c06a663dbcef632af0718e6e48228cffd81521607078c23a.png" src="../../_images/2af622ccdec2bd40c06a663dbcef632af0718e6e48228cffd81521607078c23a.png" />
<div class="output stream highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>50-th iterations, reach the maximum number of iteration steps.
Rp: 47.075
Rwp: 53.216
WPEM-XPS program running time : 0 hours 0 minute 5 second
</pre></div>
</div>
<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span>'0 hours 0 minute 5 second '
</pre></div>
</div>
<div class="output text_plain highlight-myst-ansi notranslate"><div class="highlight"><pre><span></span><Figure size 640x480 with 0 Axes>
</pre></div>
</div>
</div>
</div>
<blockquote>
<div><p><strong>The results are saved in the <code class="docutils literal notranslate"><span class="pre">XPSFittingProfile</span></code> folder.</strong></p>
</div></blockquote>
</section>
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