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<p>Dear Salma,</p>
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<p>There is no need to run two SCF calculations in your case (it is only needed for magnetic insulators, see README in example02 of HP).</p>
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<p>Cu is a problematic element for HP (linear response theory) because the 3d shell is full and in this case the approach is not suitable. For more details see
<span>J. Chem. Phys. 140, 121105 (2014).</span></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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<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> Tuesday, February 28, 2023 12:29:27 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?</font>
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Dear Giovanni,</div>
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You`ll find attached the input files of scf1, scf2 and hp that I used to compute the hubbard parameter.
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Can you help me to know the exact error please!<br>
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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)">-------------------------------------------------------</span>
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<div style="color:black;background-color:white"><span class="x_ContentPasted0 ContentPasted0">Salma NAIMI</span><span></span></div>
<span style="color:black;background-color:white"><span class="x_ContentPasted0 ContentPasted0">PhD student - Mohamed 5 University-Rabat</span></span></div>
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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 Giovanni Cantele <giovanni.cantele@spin.cnr.it><br>
<b>Sent:</b> Tuesday, February 28, 2023 12:18 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?</font>
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<div dir="ltr">Dear Salma,
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<div>hard to say without knowing which material and atomic species you're dealing with. Generally speaking, if people expect a 5-6 eV U and you find more than 3 times more, I would suspect that an error is somwhere in the simulations.</div>
<div>You should certainly check whether you used appropriate calculation parameters, e.g. BZ sampling, cutoff(s), and so on. </div>
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<div>Giovanni</div>
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<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" target="_blank" style="color:rgb(17,85,204)">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" target="_blank" style="color:rgb(17,85,204)">http://www.researcherid.com/rid/A-1951-2009</a><br>
Web page: </span><a href="https://sites.google.com/view/giovanni-cantele/home" target="_blank" style="color:rgb(17,85,204)">https://sites.google.com/view/giovanni-cantele/home</a><br>
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<div dir="ltr" class="x_gmail_attr">Il giorno mar 28 feb 2023 alle ore 12:04 NAIMI SALMA <<a href="mailto:salma_naimi@um5.ac.ma">salma_naimi@um5.ac.ma</a>> ha scritto:<br>
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Dear experts,<br>
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<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
I'm working on inorganic p-type semiconductor using qe-7.0 . I want to use GGA+U, so I computed the U value by following the steps from the HP directory/example 02 for NiO (scf1 then scf2 then then hp) without including the magnetization because my material
is not magnetic. My hubbard parameter was around 20 eV. While the used parameter for the same material in previous papers is around 5-6 eV ( Knowing that in previous papers they were extracting the U parameter from the litterature). The difference is big between
their hubbard parameter and mine is that normal or did I do something wrong?</div>
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<div style="color:black; font-size:12pt; font-family:Calibri,Arial,Helvetica,sans-serif; background-color:white">
<span>Salma NAIMI</span><span></span></div>
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<span>PhD student - Mohamed 5 University-Rabat</span></div>
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