<div dir="ltr">Dear Bruce,<div><br></div><div>if I'm not wrong you're using this pseudopotential:</div><div><a href="http://pseudopotentials.quantum-espresso.org/upf_files/Ca.pbe-spn-rrkjus_psl.1.0.0.UPF">http://pseudopotentials.quantum-espresso.org/upf_files/Ca.pbe-spn-rrkjus_psl.1.0.0.UPF</a></div><div><br></div><div>If you look inside you see that it has been generate with this valence configuration:</div><div> nl pn l occ Rcut Rcut US E pseu<br> 3S 1 0 2.00 1.200 1.300 -3.461142<br> 4S 2 0 2.00 1.200 1.300 -0.276804<br> 3P 2 1 6.00 1.400 1.600 -2.058527<br> 4P 3 1 0.00 1.400 1.600 -0.103085<br></div><div><br></div><div>As such, when you try to project a band structure of a system containing this atom, it will only be able to project on 3S, 4S, 3P and 4P states.</div><div>You may also check this by looking, inside the UPF file, for the string PP_GIPAW_ORBITAL</div><div>After lines such that</div><div><PP_GIPAW_ORBITAL.1 index="1" label="3S" l="0" cutoff_radius="0.000000000000e0" ultrasoft_cutoff_radius="0.000000000000e0"><br></div><div>you find the radial part of the corresponding atomic wfc to be used for the projection. Therefore, if an orbital is not included, the code does not</div><div>have access to the radial part of the wfc and will not be able to make any projection.</div><div><br></div><div>Giovanni</div><div><br></div><div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><span style="color:rgb(0,0,0)">-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br><a href="mailto:giovanni.cantele@spin.cnr.it" style="color:rgb(17,85,204)" target="_blank">e-mail: giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" style="color:rgb(17,85,204)" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: </span><a href="https://sites.google.com/view/giovanni-cantele/home" style="color:rgb(17,85,204)" target="_blank">https://sites.google.com/view/giovanni-cantele/home</a><br></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno mar 25 lug 2023 alle ore 09:40 Bruce Wang <<a href="mailto:p15.wang@hdr.qut.edu.au">p15.wang@hdr.qut.edu.au</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="msg-175791222083372599">
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<span style="font-size:12pt;margin:0px;background-color:rgb(255,255,255)">Dear QE users and developers, </span><span style="background-color:rgb(255,255,255);display:inline"></span>
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<span style="margin:0px">I am currently working on calculating the projected band structure of CaC6 using quantum espresso with GGA+UItrasoft pseudopotenti</span><span style="margin:0px">al
(</span><span style="margin:0px;color:rgb(255,255,255);background-color:rgb(68,70,84);display:inline">Ca.pbe-spn-rrkjus_psl.1.0.0.UPF</span><span style="margin:0px">).
However, I have encountered an issue with obtaining the 3d orbital wavefunctions for Calcium. </span></div>
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<span style="margin:0px">I followed the QE PP examples, and I have managed to obtain the 4s and 3p orbitals. The 3d orbital was missing while it should existed. </span></div>
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<span style="margin:0px">I would greatly appreciate any guidance on how to retrieve the 3d orbital character of Calcium for my projected band structure calculations. </span></div>
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<span style="margin:0px">Thank you for your time and assistance. </span></div>
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Regards,</div>
<span style="font-size:12pt;margin:0px;background-color:rgb(255,255,255)">Bruce</span><br>
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