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    <div class="moz-cite-prefix">On 2/28/23 13:22, NAIMI SALMA wrote:<br>
    </div>
    <blockquote type="cite"
cite="mid:PAXPR01MB83849AE07E6ACB324DFC9A6096AC9@PAXPR01MB8384.eurprd01.prod.exchangelabs.com">
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        Ah ok, I see.</div>
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        So for the moment I have to take it from the litterature if i`m
        using a material with a closed-shell.</div>
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    <p><br>
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    <p>I would recommend you fit (or at least check) on some physical
      parameter, like the band gap. As the precise value of U depends on
      the reference wavefunctions, which depend on the pseudopotential,
      literature values are not transferable.</p>
    <p><br>
    </p>
    <p>regards<br>
    </p>
    <p><br>
    </p>
    <blockquote type="cite"
cite="mid:PAXPR01MB83849AE07E6ACB324DFC9A6096AC9@PAXPR01MB8384.eurprd01.prod.exchangelabs.com">
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        ------------------------------------------------------------<br>
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        <div style="background-color:white">
          <div style="background-color:white"><span
              class="ContentPasted0">Salma NAIMI</span><span></span></div>
          <span style="background-color:white"><span
              class="ContentPasted0">PhD student - Mohamed 5
              University-Rabat</span></span></div>
        <br>
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      <div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
          face="Calibri, sans-serif" color="#000000"><b>From:</b> Iurii
          TIMROV <a class="moz-txt-link-rfc2396E" href="mailto:iurii.timrov@epfl.ch"><iurii.timrov@epfl.ch></a><br>
          <b>Sent:</b> Tuesday, February 28, 2023 1:16 PM<br>
          <b>To:</b> NAIMI SALMA <a class="moz-txt-link-rfc2396E" href="mailto:salma_naimi@um5.ac.ma"><salma_naimi@um5.ac.ma></a>; Quantum
          ESPRESSO users Forum <a class="moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a><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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          <p><font
style="font-family:Calibri,Arial,Helvetica,sans-serif,serif,"EmojiFont""
              size="3" face="Calibri,Arial,Helvetica,sans-serif"
              color="black"><span style="font-size:12pt;
                background-color:white">> Do I have to use
                occupations='fixed' instead of smearing just to compute
                the Hubbard parameter, or  in all the calculations that
                I perform on CuI ?</span></font><br>
          </p>
          <p><br>
          </p>
          <p>In all calculations</p>
          <p><br>
          </p>
          <p><font
style="font-family:Calibri,Arial,Helvetica,sans-serif,serif,"EmojiFont""
              size="3" face="Calibri,Arial,Helvetica,sans-serif"
              color="black"><span style="font-size:12pt;
                background-color:white">> So nowto compute the
                Hubbard parameter I have to run one scf calculation with
                occupations='fixed' then run hp.x , right?</span></font><br>
          </p>
          <p><br>
          </p>
          <p>Yes, but the U value will still be too large. So what I
            wanted to say previously is that I would not try to compute
            U using the HP code. It is a limitation of linear-response
            theory to compute U for closed-shell systems. We have some
            ideas how to overcome this issue, but it requires more
            testing and implementation in HP. <br>
          </p>
          <p><br>
          </p>
          <p><span style="font-family:Cambria,Georgia,serif">Iurii</span><br>
          </p>
          <p><br>
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                    <span style="font-family:Cambria,Georgia,serif">Dr.
                      Iurii TIMROV</span><br>
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        <div id="x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
            face="Calibri, sans-serif" color="#000000"><b>From:</b>
            NAIMI SALMA <a class="moz-txt-link-rfc2396E" href="mailto:salma_naimi@um5.ac.ma"><salma_naimi@um5.ac.ma></a><br>
            <b>Sent:</b> Tuesday, February 28, 2023 1:12:36 PM<br>
            <b>To:</b> Iurii TIMROV; 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>
          <div> </div>
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            Ok thank you.</div>
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            <br>
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          <div class="x_elementToProof"
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            My material is a p-type semiconductor. So nowto compute the
            Hubbard parameter I have to run one scf calculation with
            occupations='fixed' then run hp.x , right?</div>
          <div class="x_elementToProof"
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            <br>
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          <div class="x_elementToProof x_ContentPasted0"
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            Do I have to use occupations='fixed' instead of smearing
            just to compute the Hubbard parameter, or  in all the
            calculations that I perform on CuI ?</div>
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            <br>
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            <br>
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              <div class="x_ContentPasted1"
                style="background-color:white"><span
                  class="x_ContentPasted1"
                  style="background-color:white">-------------------------------------------------------</span>
                <div style="background-color:white">
                  <div style="background-color:white"><span
                      class="x_ContentPasted1">Salma NAIMI</span><span></span></div>
                  <span style="background-color:white"><span
                      class="x_ContentPasted1">PhD student - Mohamed 5
                      University-Rabat</span></span></div>
              </div>
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            <br>
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              style="font-size:11pt" face="Calibri, sans-serif"
              color="#000000"><b>From:</b> Iurii TIMROV
              <a class="moz-txt-link-rfc2396E" href="mailto:iurii.timrov@epfl.ch"><iurii.timrov@epfl.ch></a><br>
              <b>Sent:</b> Tuesday, February 28, 2023 1:03 PM<br>
              <b>To:</b> NAIMI SALMA <a class="moz-txt-link-rfc2396E" href="mailto:salma_naimi@um5.ac.ma"><salma_naimi@um5.ac.ma></a>;
              Quantum ESPRESSO users Forum
              <a class="moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a><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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              <p>Ok, I see. That message was meant for magnetic
                insulators and now I understand why it was confusing for
                you. We will modify it. Since your system is nonmagnetic
                and insulating, do not use smearing (instead use
                occupations='fixed').</p>
              <p><br>
              </p>
              <p>HTH</p>
              <p><br>
              </p>
              <p><span style="font-family:Cambria,Georgia,serif">Iurii</span><br>
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                        <span style="font-family:Cambria,Georgia,serif">Dr.
                          Iurii TIMROV</span><br>
                        <span style="font-family:Cambria,Georgia,serif">Senior
                          Research Scientist</span></font></div>
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                style="font-size:11pt" face="Calibri, sans-serif"
                color="#000000"><b>From:</b> NAIMI SALMA
                <a class="moz-txt-link-rfc2396E" href="mailto:salma_naimi@um5.ac.ma"><salma_naimi@um5.ac.ma></a><br>
                <b>Sent:</b> Tuesday, February 28, 2023 12:56:54 PM<br>
                <b>To:</b> Iurii TIMROV; 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 Iurii,</div>
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                <br>
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                Actually in the first attempt  I had run just one scf
                calculation, but after running hp.x I got the following
                message in the output file:</div>
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                style="font-family:Calibri,Arial,Helvetica,sans-serif;
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                <br>
              </div>
              <div class="x_x_elementToProof x_x_ContentPasted0"
                style="font-family:Calibri,Arial,Helvetica,sans-serif;
                font-size:12pt; color:rgb(0,0,0);
                background-color:rgb(255,255,255)">
                <div class="x_x_ContentPasted0">      WARNING: The Fermi
                  energy shift is zero or too big!</div>
                <div class="x_x_ContentPasted0">      This may happen in
                  two cases:</div>
                <div class="x_x_ContentPasted0">      1. The DOS at the
                  Fermi level is too small:</div>
                <div class="x_x_ContentPasted0">         DOS(E_Fermi) =
                    -0.3416E-35</div>
                <div class="x_x_ContentPasted0">         This means that
                  most likely the system has a gap,</div>
                <div class="x_x_ContentPasted0">         and hence it
                  should NOT be treated as a metal</div>
                <div class="x_x_ContentPasted0">         (otherwise
                  numerical instabilities will appear).</div>
                <div class="x_x_ContentPasted0">      2. Numerical
                  instabilities due to too low cutoff</div>
                <div class="x_x_ContentPasted0">         for hard
                  pseudopotentials.</div>
                <div><br class="x_x_ContentPasted0">
                </div>
                <div class="x_x_ContentPasted0">      Stopping...</div>
                <div><br class="x_x_ContentPasted0">
                </div>
                      Solution: Try to use the 2-step scf procedure as
                in HP/example02</div>
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                <br>
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                <br>
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                So based on that I followed HP/example02 then and ran
                the second scf calculation then hp.x<br>
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                <br>
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              <div class="x_x_elementToProof x_x_ContentPasted0"
                style="font-family:Calibri,Arial,Helvetica,sans-serif;
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                <br>
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                style="font-family:Calibri,Arial,Helvetica,sans-serif;
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                <br>
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                style="font-family:Calibri,Arial,Helvetica,sans-serif;
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                <br>
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              <div class="x_x_elementToProof x_x_ContentPasted0"
                style="font-family:Calibri,Arial,Helvetica,sans-serif;
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                  <span class="x_x_ContentPasted1"
                    style="background-color:white">-------------------------------------------------------</span>
                  <div style="background-color:white">
                    <div style="background-color:white"><span
                        class="x_x_ContentPasted1">Salma NAIMI</span><span></span></div>
                    <span style="background-color:white"><span
                        class="x_x_ContentPasted1">PhD student - Mohamed
                        5 University-Rabat</span></span></div>
                </div>
                <br>
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                <br>
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              <div id="x_x_divRplyFwdMsg" dir="ltr"><font
                  style="font-size:11pt" face="Calibri, sans-serif"
                  color="#000000"><b>From:</b> users
                  <a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org"><users-bounces@lists.quantum-espresso.org></a> on
                  behalf of Iurii TIMROV via users
                  <a class="moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a><br>
                  <b>Sent:</b> Tuesday, February 28, 2023 12:44 PM<br>
                  <b>To:</b> Quantum ESPRESSO users Forum
                  <a class="moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a><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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                  <p>Dear Salma,</p>
                  <p><br>
                  </p>
                  <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>
                  <p><br>
                  </p>
                  <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>
                  <p><br>
                  </p>
                  <p>HTH</p>
                  <p><br>
                  </p>
                  <p><span style="font-family:Cambria,Georgia,serif">Iurii</span><br>
                  </p>
                  <p><br>
                  </p>
                  <div id="x_x_x_Signature">
                    <div id="x_x_x_divtagdefaultwrapper" dir="ltr"
                      style="font-size:12pt; color:rgb(0,0,0);
font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple
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                      Symbol","Android
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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>
                            <span
                              style="font-family:Cambria,Georgia,serif">Senior
                              Research Scientist</span></font></div>
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                            serif" color="808080"><span
                              style="font-family:Cambria,Georgia,serif">Theory
                              and Simulation of Materials (THEOS)</span></font></div>
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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 style="font-size:12pt;
                            color:rgb(128,128,128);
                            font-family:"Times New
                            Roman",Times,serif" color="808080"><font
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                            size="3" face="'Times New Roman', Times,
                            serif" color="808080"><span
                              style="font-family:Cambria,Georgia,serif">CH-1015
                              Lausanne, Switzerland</span><br>
                            <span
                              style="font-family:Cambria,Georgia,serif">+41
                              21 69 34 881</span></font></div>
                        <span style="font-family:Cambria,Georgia,serif"></span>
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                          style="font-family:Calibri,Arial,Helvetica,sans-serif;
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                          <span
                            style="font-family:Cambria,Georgia,serif"></span><a
                            href="http://people.epfl.ch/265334"
                            id="LPNoLP" tabindex="0"
                            moz-do-not-send="true"><span
                              style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><br>
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                </div>
                <hr tabindex="-1" style="display:inline-block;
                  width:98%">
                <div id="x_x_x_divRplyFwdMsg" dir="ltr"><font
                    style="font-size:11pt" face="Calibri, sans-serif"
                    color="#000000"><b>From:</b> users
                    <a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org"><users-bounces@lists.quantum-espresso.org></a> on
                    behalf of NAIMI SALMA <a class="moz-txt-link-rfc2396E" href="mailto:salma_naimi@um5.ac.ma"><salma_naimi@um5.ac.ma></a><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>
                  <div> </div>
                </div>
                <div>
                  <div class="x_x_x_elementToProof"
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                    Dear Giovanni,</div>
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                    <br>
                  </div>
                  <div class="x_x_x_elementToProof"
                    style="font-family:Calibri,Arial,Helvetica,sans-serif;
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                    You`ll find attached the input files of scf1, scf2
                    and hp that I used to compute the hubbard parameter.
                    <br>
                  </div>
                  <div class="x_x_x_elementToProof"
                    style="font-family:Calibri,Arial,Helvetica,sans-serif;
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                    <br>
                  </div>
                  <div class="x_x_x_elementToProof"
                    style="font-family:Calibri,Arial,Helvetica,sans-serif;
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                    Can you help me to know the exact error please!<br>
                  </div>
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                    <br>
                  </div>
                  <div class="x_x_x_elementToProof"
                    style="font-family:Calibri,Arial,Helvetica,sans-serif;
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                    <br>
                  </div>
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                    <br>
                  </div>
                  <div class="x_x_x_elementToProof"
                    style="font-family:Calibri,Arial,Helvetica,sans-serif;
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                    <br>
                  </div>
                  <div class="x_x_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_x_x_elementToProof
                      x_x_x_ContentPasted0"
                      style="font-family:Calibri,Arial,Helvetica,sans-serif;
                      font-size:12pt; color:rgb(0,0,0);
                      background-color:rgb(255,255,255)">-------------------------------------------------------</span>
                    <div class="x_x_x_x_elementToProof"
                      style="font-family:Calibri,Arial,Helvetica,sans-serif;
                      font-size:12pt; color:rgb(0,0,0);
                      background-color:rgb(255,255,255)">
                      <div style="color:black; background-color:white"><span
                          class="x_x_x_x_ContentPasted0
                          x_x_x_ContentPasted0">Salma NAIMI</span><span></span></div>
                      <span style="color:black; background-color:white"><span
                          class="x_x_x_x_ContentPasted0
                          x_x_x_ContentPasted0">PhD student - Mohamed 5
                          University-Rabat</span></span></div>
                    <br>
                  </div>
                  <hr tabindex="-1" style="display:inline-block;
                    width:98%">
                  <div id="x_x_x_divRplyFwdMsg" dir="ltr"><font
                      style="font-size:11pt" face="Calibri, sans-serif"
                      color="#000000"><b>From:</b> users
                      <a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org"><users-bounces@lists.quantum-espresso.org></a>
                      on behalf of Giovanni Cantele
                      <a class="moz-txt-link-rfc2396E" href="mailto:giovanni.cantele@spin.cnr.it"><giovanni.cantele@spin.cnr.it></a><br>
                      <b>Sent:</b> Tuesday, February 28, 2023 12:18 PM<br>
                      <b>To:</b> Quantum ESPRESSO users Forum
                      <a class="moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a><br>
                      <b>Subject:</b> Re: [QE-users] Why my Hubbard
                      parameter is so much bigger than what I find in
                      the litterature?</font>
                    <div> </div>
                  </div>
                  <div>
                    <div dir="ltr">Dear Salma,
                      <div><br>
                      </div>
                      <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>
                      <div><br>
                      </div>
                      <div>Giovanni</div>
                      <div>
                        <div>
                          <div dir="ltr" class="x_x_x_x_gmail_signature"
                            data-smartmail="gmail_signature">
                            <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)"
                                  moz-do-not-send="true">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)"
                                  moz-do-not-send="true"
                                  class="moz-txt-link-freetext">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)"
                                moz-do-not-send="true"
                                class="moz-txt-link-freetext">https://sites.google.com/view/giovanni-cantele/home</a><br>
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                    <div class="x_x_x_x_gmail_quote">
                      <div dir="ltr" class="x_x_x_x_gmail_attr">Il
                        giorno mar 28 feb 2023 alle ore 12:04 NAIMI
                        SALMA <<a href="mailto:salma_naimi@um5.ac.ma"
                          moz-do-not-send="true"
                          class="moz-txt-link-freetext">salma_naimi@um5.ac.ma</a>>
                        ha scritto:<br>
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                        style="margin:0px 0px 0px 0.8ex; border-left:1px
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                              style="font-family:Calibri,Arial,Helvetica,sans-serif;
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                              Dear experts,<br>
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                              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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                              <br>
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                              <br>
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                              <br>
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-------------------------------------------------------</div>
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                                background-color:white">
                                <span>Salma NAIMI</span><span></span></div>
                              <div style="color:black; font-size:12pt;
                                font-family:Calibri,Arial,Helvetica,sans-serif;
                                background-color:white">
                                <span>PhD student - Mohamed 5
                                  University-Rabat</span></div>
                              <br>
                            </div>
                          </div>
_______________________________________________<br>
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                          Ukrainian<br>
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                          country and on the free and peaceful
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                      </blockquote>
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      <fieldset class="moz-mime-attachment-header"></fieldset>
      <pre class="moz-quote-pre" wrap="">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
    </blockquote>
    <div class="moz-signature">-- <br>
      <small>Dr. Lorenzo Paulatto<br>
        IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
        phone: +33 (0)1 442 79822 / skype: paulatz<br>
        <a href="http://www.impmc.upmc.fr/~paulatto/"
          class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
        - <a href="https://anharmonic.github.io/"
          class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
        23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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