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<p>For GGA and GGA+U there are quite a few options, but I recommend to have a look here:
<a href="https://www.materialscloud.org/discover/sssp/table/efficiency" class="OWAAutoLink" id="LPlnk743217">
https://www.materialscloud.org/discover/sssp/table/efficiency</a></p>
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<p>For PBE0, you can also try the ones mentioned above. But hybrids with US and PAW in QE are slow as far as I know, so better to try NC (maybe PseudoDojo or SG15).</p>
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<p>HTH</p>
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<p>Iurii<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> NAIMI SALMA <salma_naimi@um5.ac.ma><br>
<b>Sent:</b> Friday, March 3, 2023 11:00:14 AM<br>
<b>To:</b> Iurii TIMROV; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential?</font>
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Dear Iurii,</div>
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I want to do a comparison between GGA, GGA+U and PBE0, by studying the electronic and optical properties. In this case which pseudopotential can I use?</div>
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<pre class="x_ContentPasted0 x_ContentPasted1"><span class="x_ContentPasted1 ContentPasted0" style="background-color:white">---------------------------------------------------------- </span></pre>
<pre class="x_ContentPasted0 x_ContentPasted1"><div class="x_ContentPasted1" style="background-color:white"><div style="background-color:white"><div style="background-color:white"><span class="x_ContentPasted1 ContentPasted0">Salma NAIMI</span><span></span></div><span style="background-color:white"><span class="x_ContentPasted1 ContentPasted0">PhD student - Mohamed 5 University-Rabat</span></span></div></div></pre>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Iurii TIMROV via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Friday, March 3, 2023 10:32 AM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential?</font>
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<p>The attached input file does not correspond to GGA+U calculation but to PBE0.</p>
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<p>Anyways, you should change the pseudopotentials for Hubbard atoms because the ones that you use seem do not contain the atomic orbitals which are needed to construct Hubbard projectors of GGA+U.</p>
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<p>HTH</p>
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<p><span style="font-family:Cambria,Georgia,serif">Iurii</span><br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
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<span style="font-size:12pt; color:rgb(128,128,128); font-family:Cambria,Georgia,serif">Swiss Federal Institute of Technology Lausanne (EPFL</span><font color="808080" style="font-size:12pt; color:rgb(128,128,128); font-family:"Times New Roman",Times,serif"><font face="'Times New Roman', Times, serif"><span style="font-family:Cambria,Georgia,serif">)</span></font></font><br>
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<span style="font-family:Cambria,Georgia,serif"></span><font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">CH-1015 Lausanne, Switzerland</span><br>
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<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" id="LPNoLP" tabindex="-1" disabled="true"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of NAIMI SALMA <salma_naimi@um5.ac.ma><br>
<b>Sent:</b> Thursday, March 2, 2023 10:13:24 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential?</font>
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<div class="x_elementToProof" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
<span class="x_x_elementToProof x_ContentPasted0" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">Dear experts,</span></div>
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I tried to run 'vc-relax' calculation using NC pseudopotentials on CuI for GGA+U, but I got the following message in the output :<br class="x_ContentPasted0">
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Any further DFT definition will be discarded</div>
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<pre class="x_x_ContentPasted0 x_x_ContentPasted1 x_ContentPasted0"><div class="x_ContentPasted0"> Please, verify this is what you really want</div><div><br class="x_ContentPasted0"></div><div><br class="x_ContentPasted0"></div><div class="x_ContentPasted0"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class="x_ContentPasted0"> Error in routine offset_atom_wfc (1):</div><div class="x_ContentPasted0"> no atomic wavefunctions in pseudopotential file for species # 1</div><div class="x_ContentPasted0">use a pseudopotential file with atomic wavefunctions!</div><div class="x_ContentPasted0"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br class="x_ContentPasted0"></div> stopping ...<br class="x_ContentPasted0"><br class="x_ContentPasted0"><br class="x_ContentPasted0"><br class="x_ContentPasted0">Dear experts, you will find attached my input file.<br class="x_ContentPasted0">How can I fix this problem please!<br class="x_ContentPasted0"><br class="x_ContentPasted0"><br class="x_ContentPasted0"><br class="x_ContentPasted0"><br class="x_ContentPasted0"><br class="x_ContentPasted0"><div style="color:black; background-color:white">
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<div class="x_x_ContentPasted1 x_ContentPasted0" style="background-color:white">------------------------------------------------------------ </div><div class="x_x_ContentPasted1" style="background-color:white"><div style="background-color:white"><div style="background-color:white"><span class="x_x_ContentPasted1 x_ContentPasted0">Salma NAIMI</span><span></span></div><span style="background-color:white"><span class="x_x_ContentPasted1 x_ContentPasted0">PhD student - Mohamed 5 University-Rabat</span></span></div></div></div></pre>
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