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<span class="x_x_elementToProof x_ContentPasted0 ContentPasted0" style="font-size: 12pt; margin: 0px; background-color: rgb(255, 255, 255);">Dear QE users and developers, </span><span style="display: inline !important; background-color: rgb(255, 255, 255);"></span>
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<span class="x_ContentPasted0 ContentPasted0" style="margin:0px">I am currently working on calculating the projected band structure of CaC6 using quantum espresso with GGA+UItrasoft pseudopotenti</span><span class="x_ContentPasted0 ContentPasted0" style="margin:0px">al
(</span><span class="x_x_ContentPasted1 x_ContentPasted0 ContentPasted0" style="margin: 0px; display: inline !important; color: rgb(255, 255, 255); background-color: rgb(68, 70, 84);">Ca.pbe-spn-rrkjus_psl.1.0.0.UPF</span><span class="x_ContentPasted0 ContentPasted0" style="margin:0px">).
However, I have encountered an issue with obtaining the 3d orbital wavefunctions for Calcium. </span></div>
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<span class="x_ContentPasted0 ContentPasted0" 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 class="x_ContentPasted0 ContentPasted0" 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 class="x_ContentPasted0 ContentPasted0" style="margin:0px">Thank you for your time and assistance. </span></div>
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Regards,</div>
<span class="x_x_elementToProof x_ContentPasted0 ContentPasted0" style="font-size: 12pt; margin: 0px; background-color: rgb(255, 255, 255);">Bruce</span><br>
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