<div dir="ltr"><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">Dear users,</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">I am trying to use one_atom_occupations with norm conserving (NC) pseudopotentials (PP). However, I found out that in setup.f90</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><table class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-highlight gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-tab-size gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-js-file-line-container" style="box-sizing:border-box;border-collapse:collapse;color:rgb(36,41,46);font-family:-apple-system,BlinkMacSystemFont,"Segoe UI",Helvetica,Arial,sans-serif,"Apple Color Emoji","Segoe UI Emoji","Segoe UI Symbol";font-size:14px"><tbody style="box-sizing:border-box"><tr style="box-sizing:border-box"><td id="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-LC647" class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-code gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-code-inner gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-js-file-line" style="font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,Courier,monospace;box-sizing:border-box;padding:0px 10px;line-height:20px;vertical-align:top;overflow:visible;font-size:12px;word-wrap:normal;white-space:pre-wrap">  <span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-k" style="box-sizing:border-box;color:rgb(215,58,73)">IF</span> (one_atom_occupations) <span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-k" style="box-sizing:border-box;color:rgb(215,58,73)">THEN</span></td></tr><tr style="box-sizing:border-box"><td id="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-L648" class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-num gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-js-line-number" style="font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,Courier,monospace;box-sizing:border-box;padding:0px 10px;width:50px;min-width:50px;font-size:12px;line-height:20px;color:rgba(27,31,35,0.298);text-align:right;white-space:nowrap;vertical-align:top"></td><td id="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-LC648" class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-code gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-code-inner gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-js-file-line" style="font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,Courier,monospace;box-sizing:border-box;padding:0px 10px;line-height:20px;vertical-align:top;overflow:visible;font-size:12px;word-wrap:normal;white-space:pre-wrap"><span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-k" style="box-sizing:border-box;color:rgb(215,58,73)">DO</span> ik<span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-k" style="box-sizing:border-box;color:rgb(215,58,73)">=</span><span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-c1" style="box-sizing:border-box;color:rgb(0,92,197)">1</span>,nkstot</td></tr><tr style="box-sizing:border-box"><td id="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-L649" class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-num gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-js-line-number" style="font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,Courier,monospace;box-sizing:border-box;padding:0px 10px;width:50px;min-width:50px;font-size:12px;line-height:20px;color:rgba(27,31,35,0.298);text-align:right;white-space:nowrap;vertical-align:top"></td><td id="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-LC649" class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-code gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-code-inner gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-js-file-line" style="font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,Courier,monospace;box-sizing:border-box;padding:0px 10px;line-height:20px;vertical-align:top;overflow:visible;font-size:12px;word-wrap:normal;white-space:pre-wrap">        <span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-k" style="box-sizing:border-box;color:rgb(215,58,73)">DO</span> ibnd<span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-k" style="box-sizing:border-box;color:rgb(215,58,73)">=</span>natomwfc<span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-c1" style="box-sizing:border-box;color:rgb(0,92,197)">+1</span>, nbnd</td></tr><tr style="box-sizing:border-box"><td id="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-L650" class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-num gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-js-line-number" style="font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,Courier,monospace;box-sizing:border-box;padding:0px 10px;width:50px;min-width:50px;font-size:12px;line-height:20px;color:rgba(27,31,35,0.298);text-align:right;white-space:nowrap;vertical-align:top"></td><td id="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-LC650" class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-code gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-code-inner gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-js-file-line" style="font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,Courier,monospace;box-sizing:border-box;padding:0px 10px;line-height:20px;vertical-align:top;overflow:visible;font-size:12px;word-wrap:normal;white-space:pre-wrap">           <span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-k" style="box-sizing:border-box;color:rgb(215,58,73)">IF</span> (f_inp(ibnd,ik)> <span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-c1" style="box-sizing:border-box;color:rgb(0,92,197)">0.0_DP</span>) <span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-k" style="box-sizing:border-box;color:rgb(215,58,73)">CALL</span> errore(<span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-s" style="box-sizing:border-box;color:rgb(3,47,98)"><span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-pds" style="box-sizing:border-box">'</span>setup<span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-pds" style="box-sizing:border-box">'</span></span>, &</td></tr><tr style="box-sizing:border-box"><td id="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-L651" class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-num gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-js-line-number" style="font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,Courier,monospace;box-sizing:border-box;padding:0px 10px;width:50px;min-width:50px;font-size:12px;line-height:20px;color:rgba(27,31,35,0.298);text-align:right;white-space:nowrap;vertical-align:top"></td><td id="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-LC651" class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-code gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-code-inner gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-js-file-line" style="font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,Courier,monospace;box-sizing:border-box;padding:0px 10px;line-height:20px;vertical-align:top;overflow:visible;font-size:12px;word-wrap:normal;white-space:pre-wrap">               <span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-s" style="box-sizing:border-box;color:rgb(3,47,98)"><span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-pds" style="box-sizing:border-box">'</span>no atomic wavefunction for some band<span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-pds" style="box-sizing:border-box">'</span></span>,<span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-c1" style="box-sizing:border-box;color:rgb(0,92,197)">1</span>)</td></tr><tr style="box-sizing:border-box"><td id="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-L652" class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-num gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-js-line-number" style="font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,Courier,monospace;box-sizing:border-box;padding:0px 10px;width:50px;min-width:50px;font-size:12px;line-height:20px;color:rgba(27,31,35,0.298);text-align:right;white-space:nowrap;vertical-align:top"></td><td id="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-LC652" class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-code gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-code-inner gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-js-file-line" style="font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,Courier,monospace;box-sizing:border-box;padding:0px 10px;line-height:20px;vertical-align:top;overflow:visible;font-size:12px;word-wrap:normal;white-space:pre-wrap">        <span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-k" style="box-sizing:border-box;color:rgb(215,58,73)">ENDDO</span></td></tr><tr style="box-sizing:border-box"><td id="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-L653" class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-num gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-js-line-number" style="font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,Courier,monospace;box-sizing:border-box;padding:0px 10px;width:50px;min-width:50px;font-size:12px;line-height:20px;color:rgba(27,31,35,0.298);text-align:right;white-space:nowrap;vertical-align:top"></td><td id="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-LC653" class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-code gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-code-inner gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-js-file-line" style="font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,Courier,monospace;box-sizing:border-box;padding:0px 10px;line-height:20px;vertical-align:top;overflow:visible;font-size:12px;word-wrap:normal;white-space:pre-wrap">     <span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-k" style="box-sizing:border-box;color:rgb(215,58,73)">ENDDO</span></td></tr><tr style="box-sizing:border-box"><td id="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-L654" class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-num gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-js-line-number" style="font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,Courier,monospace;box-sizing:border-box;padding:0px 10px;width:50px;min-width:50px;font-size:12px;line-height:20px;color:rgba(27,31,35,0.298);text-align:right;white-space:nowrap;vertical-align:top"></td><td id="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-LC654" class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-code gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-blob-code-inner gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-js-file-line" style="font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,Courier,monospace;box-sizing:border-box;padding:0px 10px;line-height:20px;vertical-align:top;overflow:visible;font-size:12px;word-wrap:normal;white-space:pre-wrap">  <span class="gmail-m_6993348871745385105gmail-m_3175922944177896618gmail-pl-k" style="box-sizing:border-box;color:rgb(215,58,73)">ENDIF</span></td></tr></tbody></table><div><br></div></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">natomwfc variable is taken from uspp_modules, so does that also mean that it is only implemented for US pseudopotentials only? Previously it was mentioned in the forum that this tag should not be used with PAW pseudopotentials. </div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">Second question I have is related to the OCCUPATIONS card. As far as I know, in the collinear case the occupations refer to the occupations on the atomic orbitals which are based on real spherical harmonics. This is sort of a naive question, but is there a way to define occupations using the complex spherical harmonics so that one can compare to the atomic spectra data in NIST? (<a href="https://physics.nist.gov/PhysRefData/ASD/levels_form.html">https://physics.nist.gov/PhysRefData/ASD/levels_form.html</a>) </div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">Thanks,<br></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">Kayahan</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">ORNL, USA</div></div>