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<p><span>> 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.</span><br>
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<p>Yes, thanks Lorenzo for correcting me. </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>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></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 Lorenzo Paulatto <lorenzo.paulatto@cnrs.fr><br>
<b>Sent:</b> Tuesday, February 28, 2023 1:34:29 PM<br>
<b>To:</b> 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 class="moz-cite-prefix">On 2/28/23 13:22, NAIMI SALMA wrote:<br>
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<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>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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<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>
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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>
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<p>In all calculations</p>
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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">> So nowto compute the Hubbard parameter
I have to run one scf calculation with occupations='fixed' then run hp.x , right?</span></font><br>
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<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>
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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>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
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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>
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Ok thank you.</div>
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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>
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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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<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>
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<div id="x_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 1:03 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>
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<p>HTH</p>
<p><br>
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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">Dr. Iurii TIMROV</span><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> 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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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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<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>
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<div class="x_x_ContentPasted0"> Stopping...</div>
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Solution: Try to use the 2-step scf procedure as in HP/example02</div>
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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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<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>
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<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
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<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>
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<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>
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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.
<br>
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Can you help me to know the exact error please!<br>
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<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>
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<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>
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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)" moz-do-not-send="true">e-mail: giovanni.cantele@spin.cnr.it</a><br>
Phone: +39 081 676910<br>
Skype contact: giocan74<br>
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<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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Dear experts,<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
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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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-------------------------------------------------------</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
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<div style="color:black; font-size:12pt;
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<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>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
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country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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