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<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">You may find the information about the assignment of orbital labels in textbooks or check Wikipedia:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><a href="https://en.wikipedia.org/wiki/Atomic_orbital#Orbitals_table"><span lang="EN-GB">https://en.wikipedia.org/wiki/Atomic_orbital#Orbitals_table</span></a></span><span style="mso-fareast-language:EN-US">
<span lang="EN-GB"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">M.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><b>Von:</b> cp...@googlegroups.com <...@googlegroups.com>
<b>Im Auftrag von </b>jade panda<br>
<b>Gesendet:</b> Montag, 24. Mai 2021 17:38<br>
<b>An:</b> cp2k <...@googlegroups.com><br>
<b>Betreff:</b> [CP2K:15451] Distinguish of the d and f orbitals in the pdos calculation<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-left:35.4pt">Dear CP2K users,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt">I am just learning CP2K and try to calculate the PDOS of CrI3 using CP2K.8.1. In the second line of outfile (*.pdos), the 3d orbitals are divided into five (d-2, d-1, d0, d+1 and d+2), which is same to official
website (<a href="https://www.cp2k.org/exercises:2018_uzh_cmest:pdos">https://www.cp2k.org/exercises:2018_uzh_cmest:pdos</a>). I don't know which one of them is dxy, dxz, dyz, dx2-y2 or dz2? The same question is for f orbits.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt">I attach the the first few lines of *.pdos file here. Thanks for any suggestions!<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-left:35.4pt">-- <br>
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