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<p class="MsoNormal">Hello Quantum Espresso Users and Developers,</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I have completed a PDOS calculation and I want to know what the best way is to determine the overall charge of an orbital using the LDOS/PDOS file. I’ve tried adding up to the Fermi energy however, when I do this, the numbers do not make
sense. Also, what does the unit E represent in the PDOS file? I’ve attached a portion of one of the files below.</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thanks for your help!</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Nia Pollard</p>
<p class="xxmsonormal" style="margin:0in"><span style="color:black">George Mason University<o:p></o:p></span></p>
<p class="xxmsonormal" style="margin:0in;font-variant-caps: normal;orphans: auto;text-align:start;widows: auto;-webkit-text-size-adjust: auto;-webkit-text-stroke-width: 0px;caret-color: rgb(0, 0, 0);word-spacing:0px">
<span style="color:black">PhD Student | Chemistry & Biochemistry Department<o:p></o:p></span></p>
<p class="xxmsonormal" style="margin:0in;font-variant-caps: normal;orphans: auto;text-align:start;widows: auto;-webkit-text-size-adjust: auto;-webkit-text-stroke-width: 0px;caret-color: rgb(0, 0, 0);word-spacing:0px">
<span style="color:black"><a href="mailto:npollard@gmu.edu" title="mailto:npollard@gmu.edu"><span style="color:#954F72">npollard@gmu.edu</span></a><o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="p1"><span class="s1"># E (eV) </span><span class="apple-converted-space">
</span><span class="s1">ldos(E) </span><span class="apple-converted-space"> </span>
<span class="s1">pdos(E)</span><span class="apple-converted-space"> </span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.209</span><span class="apple-converted-space">
</span><span class="s1">0.175E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.175E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.219</span><span class="apple-converted-space">
</span><span class="s1">0.192E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.192E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.229</span><span class="apple-converted-space">
</span><span class="s1">0.210E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.210E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.239</span><span class="apple-converted-space">
</span><span class="s1">0.229E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.229E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.249</span><span class="apple-converted-space">
</span><span class="s1">0.250E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.250E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.259</span><span class="apple-converted-space">
</span><span class="s1">0.273E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.273E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.269</span><span class="apple-converted-space">
</span><span class="s1">0.298E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.298E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.279</span><span class="apple-converted-space">
</span><span class="s1">0.325E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.325E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.289</span><span class="apple-converted-space">
</span><span class="s1">0.354E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.354E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.299</span><span class="apple-converted-space">
</span><span class="s1">0.386E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.386E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.309</span><span class="apple-converted-space">
</span><span class="s1">0.420E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.420E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.319</span><span class="apple-converted-space">
</span><span class="s1">0.458E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.458E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.329</span><span class="apple-converted-space">
</span><span class="s1">0.498E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.498E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.339</span><span class="apple-converted-space">
</span><span class="s1">0.542E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.542E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.349</span><span class="apple-converted-space">
</span><span class="s1">0.590E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.590E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.359</span><span class="apple-converted-space">
</span><span class="s1">0.641E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.641E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.369</span><span class="apple-converted-space">
</span><span class="s1">0.696E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.696E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.379</span><span class="apple-converted-space">
</span><span class="s1">0.756E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.756E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.389</span><span class="apple-converted-space">
</span><span class="s1">0.821E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.821E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.399</span><span class="apple-converted-space">
</span><span class="s1">0.891E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.891E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.409</span><span class="apple-converted-space">
</span><span class="s1">0.967E-07</span><span class="apple-converted-space"> </span>
<span class="s1">0.967E-07</span></p>
<p class="p2"><span class="apple-converted-space"> </span><span class="s1">67.419</span><span class="apple-converted-space">
</span><span class="s1">0.105E-06</span><span class="apple-converted-space"> </span>
<span class="s1">0.105E-06<o:p></o:p></span></p>
<p class="p2"><span class="s1"><o:p> </o:p></span></p>
<p class="p2"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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