Thanks very much! I will try it.<br><br>Best,<br>Jade<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年5月25日星期二 UTC+8 下午10:23:10<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;"> <div lang="EN-US" link="blue" vlink="purple"> <div> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">CP2K deals with real and not complex orbitals. You can try the assignment t(2g): d(-1), d(+1), d(-2); e(g): d(0), d(+2).<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">M.<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p> <div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"></div></div></div><div lang="EN-US" link="blue" vlink="purple"><div><div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"> <div> <div style="border:none;border-top:solid #e1e1e1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <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> Dienstag, 25. Mai 2021 12:32<br> <b>An:</b> cp2k <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>><br> <b>Betreff:</b> Re: [CP2K:15461] Distinguish of the d and f orbitals in the pdos calculation<u></u><u></u></span></p> </div> </div> <p class="MsoNormal"><u></u> <u></u></p> <p class="MsoNormal">Hi matthias,<u></u><u></u></p> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">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.<u></u><u></u></p> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">Regards,<u></u><u></u></p> </div> <div> <p class="MsoNormal">Jade<u></u><u></u></p> </div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <div> <p class="MsoNormal"><span style="font-family:"MS Gothic"">在</span>2021<span style="font-family:"MS Gothic"">年</span>5<span style="font-family:"MS Gothic"">月</span>25<span style="font-family:"MS Gothic"">日星期二</span> UTC+8 <span style="font-family:"MS Gothic"">上午</span>1:01:35<Matthias Krack> <span style="font-family:"MS Gothic""> 写道：</span><u></u><u></u></p> </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <p class="MsoNormal"><span lang="DE">Hi<u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE"> <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:</span><span lang="DE"><u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE"><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=1622048340549000&usg=AFQjCNGN5vjXJKnBEmzkIVeaaTJptjdLoQ"><span lang="EN-GB">https://en.wikipedia.org/wiki/Atomic_orbital#Orbitals_table</span></a> <u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB"> </span><span lang="DE"><u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-GB">M.</span><span lang="DE"><u></u><u></u></span></p> </div> </div> <div> <div> <p class="MsoNormal"><span lang="EN-GB"> </span><span lang="DE"><u></u><u></u></span></p> <div style="border:none;border-top:solid #e1e1e1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-left:35.4pt"> <b><span lang="DE">Von:</span></b><span lang="DE"> <span><a href data-email-masked rel="nofollow">c...@googlegroups.com</a></span> <<span><a href data-email-masked rel="nofollow">c...@googlegroups.com</a></span>> <b>Im Auftrag von </b>jade panda<br> <b>Gesendet:</b> Montag, 24. Mai 2021 17:38<br> <b>An:</b> cp2k <<span><a href data-email-masked rel="nofollow">c...@googlegroups.com</a></span>><br> <b>Betreff:</b> [CP2K:15451] Distinguish of the d and f orbitals in the pdos calculation<u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:35.4pt"> <span lang="DE"> <u></u><u></u></span></p> <p class="MsoNormal" style="margin-left:35.4pt"> <span lang="DE">Dear CP2K users,<u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:35.4pt"> <span lang="DE"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> <span lang="DE">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=1622048340549000&usg=AFQjCNHcyTI6bvHx_mKeWIuA6EQ7afQLWQ">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></span></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> <span lang="DE"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> <span lang="DE">I attach the the first few lines of *.pdos file here. Thanks for any suggestions!<u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:35.4pt"> <span lang="DE"> <u></u><u></u></span></p> </div> </div> <div> <div> <p class="MsoNormal" style="margin-left:35.4pt"> <span lang="DE">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/fbf2fb0e-5036-4972-bfda-2183a6a3e046n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/fbf2fb0e-5036-4972-bfda-2183a6a3e046n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1622048340549000&usg=AFQjCNFrcUWzYnYjJlBLS5zsXL6H-4YRWA"> https://groups.google.com/d/msgid/cp2k/fbf2fb0e-5036-4972-bfda-2183a6a3e046n%40googlegroups.com</a>.<u></u><u></u></span></p> </div> </div> </blockquote> </div> </div></div></div><div lang="EN-US" link="blue" vlink="purple"><div><div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"><p class="MsoNormal">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>.<br></p></div></div></div><div lang="EN-US" link="blue" vlink="purple"><div><div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"><p class="MsoNormal"> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/e4128789-ff8d-4af1-b618-7bb41c02b0fen%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/e4128789-ff8d-4af1-b618-7bb41c02b0fen%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1622048340549000&usg=AFQjCNEwP4fZV-lTdFpWe8HGZFYrvFB4_A"> https://groups.google.com/d/msgid/cp2k/e4128789-ff8d-4af1-b618-7bb41c02b0fen%40googlegroups.com</a>.<u></u><u></u></p> </div> </div> </div> </blockquote></div>