Hi matthias,<div><br></div><div>Thanks for your suggestion. I can find that the dz2 orbital is the same as the d0 orbital, but the dxz and dyz are formed by taking linear combinations of the d+1 and d−1 orbitals. It's similar for dx2-y2 and dxy. So I can't get the respective contribution of eg and t2g orbitals to the DOS. Can you give some suggestions on this problem, thanks.<div><br></div><div>Regards,</div><div>Jade</div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年5月25日星期二 UTC+8 上午1:01:35<Matthias Krack> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">





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<p class="MsoNormal"><span>Hi<u></u><u></u></span></p>
<p class="MsoNormal"><span><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">You may find the information about the assignment of orbital labels in textbooks or check Wikipedia:<u></u><u></u></span></p>
<p class="MsoNormal"><span><a href="https://en.wikipedia.org/wiki/Atomic_orbital#Orbitals_table" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://en.wikipedia.org/wiki/Atomic_orbital%23Orbitals_table&source=gmail&ust=1622020041873000&usg=AFQjCNFuLgHoWZyYbMBX3kraGVaufn9SZw"><span lang="EN-GB">https://en.wikipedia.org/wiki/Atomic_orbital#Orbitals_table</span></a></span><span>
<span lang="EN-GB"><u></u><u></u></span></span></p>
<p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">M.<u></u><u></u></span></p></div></div><div lang="DE" link="blue" vlink="purple" style="word-wrap:break-word"><div>
<p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><b>Von:</b> <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<b>Im Auftrag von </b>jade panda<br>
<b>Gesendet:</b> Montag, 24. Mai 2021 17:38<br>
<b>An:</b> cp2k <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>><br>
<b>Betreff:</b> [CP2K:15451] Distinguish of the d and f orbitals in the pdos calculation<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></p>
<p class="MsoNormal" style="margin-left:35.4pt">Dear CP2K users,<u></u><u></u></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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://www.cp2k.org/exercises:2018_uzh_cmest:pdos&source=gmail&ust=1622020041873000&usg=AFQjCNHUexQTnDW0_D3f2J1DNCyJXzoAqA">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.<u></u><u></u></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!<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><u></u> <u></u></p>
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