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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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<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" id="LPNoLP" tabindex="-1" customtabindex="0" disabled="true"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><br>
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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 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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<span class="x_elementToProof 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="ContentPasted0">
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Any further DFT definition will be discarded</div>
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<pre class="x_ContentPasted0 x_ContentPasted1 ContentPasted0"><div class="ContentPasted0"> Please, verify this is what you really want</div><div><br class="ContentPasted0"></div><div><br class="ContentPasted0"></div><div class="ContentPasted0"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class="ContentPasted0"> Error in routine offset_atom_wfc (1):</div><div class="ContentPasted0"> no atomic wavefunctions in pseudopotential file for species # 1</div><div class="ContentPasted0">use a pseudopotential file with atomic wavefunctions!</div><div class="ContentPasted0"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br class="ContentPasted0"></div> stopping ...<br class="ContentPasted0"><br class="ContentPasted0"><br class="ContentPasted0"><br class="ContentPasted0">Dear experts, you will find attached my input file.<br class="ContentPasted0">How can I fix this problem please!<br class="ContentPasted0"><br class="ContentPasted0"><br class="ContentPasted0"><br class="ContentPasted0"><br class="ContentPasted0"><br class="ContentPasted0"><div style="color:black;background-color:white">
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<div class="x_ContentPasted1 ContentPasted0" style="background-color:white">------------------------------------------------------------ </div><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></div></pre>
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