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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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<br>
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font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255,
255, 255);" class="elementToProof">
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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<br>
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</blockquote>
<p><br>
</p>
<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">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
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<br>
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font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255,
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<br>
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font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255,
255, 255);" class="elementToProof">
------------------------------------------------------------<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255,
255, 255);" class="elementToProof">
<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>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<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>
<div> </div>
</div>
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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>
<span style="font-family:Cambria,Georgia,serif">Senior
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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>
</div>
<div>
<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)">
Ok thank you.</div>
<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)">
<br>
</div>
<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)">
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"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0);
background-color:rgb(255,255,255)">
<br>
</div>
<div class="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)">
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>
<div class="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)">
<br>
</div>
<div class="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)">
<br>
</div>
<div class="x_elementToProof x_ContentPasted0"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0);
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background-color:white">
<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>
</div>
<br>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<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>
<div> </div>
</div>
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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>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times,
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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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and Simulation of Materials (THEOS)</span></font></div>
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font-size:; margin:0">
<span style="font-size:12pt;
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font-family:Cambria,Georgia,serif">Swiss Federal
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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>
<div> </div>
</div>
<div>
<div class="x_x_elementToProof"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
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Dear Iurii,</div>
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<br>
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<div class="x_x_elementToProof"
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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>
<div class="x_x_elementToProof"
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font-size:12pt; color:rgb(0,0,0);
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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);
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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>
<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>
<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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So based on that I followed HP/example02 then and ran
the second scf calculation then hp.x<br>
</div>
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style="font-family:Calibri,Arial,Helvetica,sans-serif;
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style="font-family:Calibri,Arial,Helvetica,sans-serif;
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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>
</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)">
<br>
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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>
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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"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
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Dear Giovanni,</div>
<div class="x_x_x_elementToProof"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0);
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<br>
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<div class="x_x_x_elementToProof"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0);
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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;
font-size:12pt; color:rgb(0,0,0);
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<br>
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<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>
<div class="x_x_x_elementToProof"
style="font-family:Calibri,Arial,Helvetica,sans-serif;
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<br>
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<br>
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<br>
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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"
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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>
<br>
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<div id="x_x_x_divRplyFwdMsg" dir="ltr"><font
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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)"
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class="moz-txt-link-freetext">http://www.researcherid.com/rid/A-1951-2009</a><br>
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class="moz-txt-link-freetext">https://sites.google.com/view/giovanni-cantele/home</a><br>
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<br>
<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>
</div>
<blockquote class="x_x_x_x_gmail_quote"
style="margin:0px 0px 0px 0.8ex; border-left:1px
solid rgb(204,204,204); padding-left:1ex">
<div class="x_x_x_x_msg-2938884862369879382">
<div dir="ltr">
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0);
background-color:rgb(255,255,255)">
Dear experts,<br>
</div>
<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>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0);
background-color:rgb(255,255,255)">
<br>
</div>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0);
background-color:rgb(255,255,255)">
<br>
</div>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0);
background-color:rgb(255,255,255)">
<br>
</div>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0);
background-color:rgb(255,255,255)">
<br>
</div>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0);
background-color:rgb(255,255,255)">
<br>
</div>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0);
background-color:rgb(255,255,255)">
-------------------------------------------------------</div>
<div
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; font-size:12pt;
font-family:Calibri,Arial,Helvetica,sans-serif;
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>
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<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>
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