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<p>Dear Bhamu,</p>
<p><br>
</p>
<p>Just for reference, the protocol/workflow for a self-consistent calculation of Hubbard parameters is shown in Fig. 1 of Phys. Rev. B103, 045141 (2021).
<br>
</p>
<p><br>
</p>
<p><font size="4">> I performed only relaxed calculations in each step without updating the ionic positions for the next step.</font><br>
</p>
<p><br>
</p>
<p>calculation = 'relax' means that you optimize atomic positions while the lattice parameters are not changed. In our protocol in Fig. 1 by "structural optimization" we mean actually vc-relax, i.e. we optimize both the atomic positions AND lattice parameters.
<br>
</p>
<p><br>
</p>
<p><font size="4">> Do you think, I have followed a correct approach to get the converged U+V value?</font><br>
</p>
<p><br>
</p>
<p>It seems yes accept for the fact that you did 'relax' instead of 'vc-relax'.</p>
<p><br>
</p>
<p><font size="4">> Do you think, the value I obtained for U+V is a converged value?</font><br>
</p>
<p><br>
</p>
<p>It depends what accuracy for Hubbard parameters you need. In your case you have
<font size="4"><font color="blue">5.0651</font><font color="blue">-<font size="4"><font color="blue">5.0513</font><font color="blue">=0.0138<span style="color: rgb(0, 0, 0); font-size: 11pt; font-family: Arial, Helvetica, sans-serif;">, which means that your
U values are converged with the accuracy of ~0.01 eV which is more than enough for the majority of applications.</span>
<span style="color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 11pt;">
But I recommend to perform 'vc-relax' between HP calculations.</span><br>
</font></font><br>
</font></font>HTH</p>
<p><br>
</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<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 Dr. K. C. Bhamu <kcbhamu85@gmail.com><br>
<b>Sent:</b> Wednesday, November 24, 2021 10:06:49 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Need some comments on my U+V values obtained using self-consistently</font>
<div> </div>
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<div dir="ltr">
<div class="gmail_default" style="font-size:large">Hii Niharika,</div>
<div class="gmail_default" style="font-size:large">I did not do vc-relax in between all steps except. </div>
<div class="gmail_default" style="font-size:large">I performed only relaxed calculations in each step without updating the ionic positions for the next step. </div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Here is my script, I used for the automation:</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">DIR1=dir1<br>
DIR2=dir2<br>
DIR3=dir3<br>
srun /home/kcbhamu/soft/qe67_kg/bin/pw.x < <a href="http://FO.scf.in">FO.scf.in</a> > FO.scf.out<br>
srun /home/kcbhamu/soft/qe67_kg/bin/hp.x < <a href="http://FO.hp.in">FO.hp.in</a> > FO.hp.out<br>
<br>
<br>
mkdir $DIR1<br>
mv *Hubbard_parameters.dat $DIR1<br>
mv parameters.out $DIR1<br>
cp $DIR1/parameters.out <a href="http://parameters.in">parameters.in</a><br>
mv *out $DIR1<br>
rm -rf temp/<br>
<br>
sed -i 's/Hubbard_V/!Hubbard_V/g' <a href="http://FO.scf.in">FO.scf.in</a><br>
sed -i 's/!Hubbard_parameters/Hubbard_parameters/g' <a href="http://FO.scf.in">FO.scf.in</a><br>
<br>
srun /home/kcbhamu/soft/qe67_kg/bin/pw.x < <a href="http://FO.scf.in">FO.scf.in</a> > FO.scf.out<br>
srun /home/kcbhamu/soft/qe67_kg/bin/hp.x < <a href="http://FO.hp.in">FO.hp.in</a> > FO.hp.out<br>
<br>
mkdir $DIR2<br>
mv *Hubbard_parameters.dat $DIR2<br>
mv parameters.out $DIR2<br>
cp $DIR2/parameters.out <a href="http://parameters.in">parameters.in</a><br>
mv *out $DIR2<br>
rm -rf temp/<br>
<br>
srun /home/kcbhamu/soft/qe67_kg/bin/pw.x < <a href="http://FO.scf.in">FO.scf.in</a> > FO.scf.out<br>
srun /home/kcbhamu/soft/qe67_kg/bin/hp.x < <a href="http://FO.hp.in">FO.hp.in</a> > FO.hp.out<br>
<br>
mkdir $DIR3<br>
cp *Hubbard_parameters.dat $DIR3<br>
cp parameters.out $DIR3<br>
cp $DIR3/parameters.out <a href="http://parameters.in">parameters.in</a><br>
cp *out $DIR3<br>
rm -rf temp/<br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Regards</div>
<div class="gmail_default" style="font-size:large">Bhamu</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Nov 24, 2021 at 2:23 PM Niharika Joshi via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> wrote:<br>
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<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<div>Dear Bhamu sir,<br>
I have never done convergence for U+V.<br>
However I have done convergence of U and I did it in the similar fashion as you have described.<br>
Only one check...when you said that you did a fresh calculation with Hubbard_parameters='file' ,<br>
you meant you again performed vc-relax and then an scf, right?<br>
<br>
Best regards,<br>
Niharika<br>
<br>
<hr id="gmail-m_-5170066017136426109zwchr">
<div><b>From: </b><a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a><br>
<b>To: </b><a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>Sent: </b>Wednesday, November 24, 2021 1:02:31 PM<br>
<b>Subject: </b>[QE-users] Need some comments on my U+V values obtained using self-consistently<br>
</div>
<br>
<div>
<div dir="ltr">
<div style="font-size:large">Dear Dr. Lurii,</div>
<div style="font-size:large">I could manage the HP code to obtain U+V value for my system.</div>
<div style="font-size:large">Could you please comment on my approach and value obtained as mentioned below?</div>
<div style="font-size:large"><br>
</div>
<div style="font-size:large"><br>
</div>
<div style="font-size:large">1. vc-relax with PBE (with all converged parameters of the input file, like ecut, k-points...).</div>
<div style="font-size:large">2.(i): Using optimized geometry of step-1</div>
<div style="font-size:large"><br>
</div>
<div style="font-size:large">calculation = 'relax' ; nspin=2</div>
<div style="font-size:large"> starting_magnetization(1) = 0.8; starting_magnetization(2) = -0.8 ; starting_magnetization(3) = 0.0<br>
lda_plus_u = .true., ; lda_plus_u_kind = 2, ; U_projection_type = 'ortho-atomic',<br>
Hubbard_V(1,1,1) = 1.d-8; Hubbard_V(2,2,1) = 1.d-8 ; Hubbard_V(3,3,1) = 1.d-8<br>
! Hubbard_parameters = 'file'<br>
</div>
<div style="font-size:large"><br>
</div>
<div style="font-size:large"><font color="#0000ff"><b><u>head pwscf.Hubbard_parameters.dat</u></b></font></div>
<div style="font-size:large"><font color="#0000ff">site n. type label spin new_type new_label Hubbard U (eV)<br>
1 1 Fe1 1 1 Fe1 4.6800<br>
2 1 Fe1 1 1 Fe1 4.6800<br>
3 1 Fe1 1 1 Fe1 4.6800<br>
4 1 Fe1 1 1 Fe1 4.6795</font><br>
</div>
<div style="font-size:large"><br>
</div>
<div style="font-size:large">
<div><font color="#ff00ff"><b><u>grep '1 1' parameters.out</u></b><br>
</font></div>
<div><font color="#ff00ff">dir1/parameters.out: 1 1 4.6800</font></div>
<br>
</div>
<div style="font-size:large">2.(ii) In a fresh directory with <a href="http://parameters.in" rel="nofollow noopener noreferrer" target="_blank">parameters.in</a> of previous step.</div>
<div style="font-size:large">kept all the parameters as such except</div>
<div style="font-size:large"> ! Hubbard_V(1,1,1) = 1.d-8; ! Hubbard_V(2,2,1) = 1.d-8 ; ! Hubbard_V(3,3,1) = 1.d-8<br>
Hubbard_parameters = 'file'<br>
</div>
<div style="font-size:large"><br>
</div>
<div style="font-size:large">
<div><font color="#0000ff"><b><u>head pwscf.Hubbard_parameters.dat</u></b></font></div>
<div><font color="#0000ff">site n. type label spin new_type new_label Hubbard U (eV)<br>
1 1 Fe1 1 1 Fe1 5.0513<br>
2 1 Fe1 1 1 Fe1 5.0513<br>
3 1 Fe1 1 1 Fe1 5.0513<br>
4 1 Fe1 1 1 Fe1 5.0514</font><br>
</div>
</div>
<div style="font-size:large"><span style="color:rgb(255,0,255)"><b><u>grep '1 1' parameters.out</u></b></span><br>
</div>
<div style="font-size:large"><font color="#ff00ff">parameters.out: 1 1 5.0513</font><span style="color:rgb(255,0,255)"><br>
</span></div>
<div style="font-size:large"><br>
</div>
<div style="font-size:large">
<div>2.(iii) In a fresh directory with <a href="http://parameters.in" rel="nofollow noopener noreferrer" target="_blank">parameters.in</a> of previous step.</div>
<div>kept all the parameters as such except</div>
<div> ! Hubbard_V(1,1,1) = 1.d-8; ! Hubbard_V(2,2,1) = 1.d-8 ; ! Hubbard_V(3,3,1) = 1.d-8<br>
Hubbard_parameters = 'file'</div>
</div>
<div style="font-size:large">
<div><font color="#0000ff"><b><u>head pwscf.Hubbard_parameters.dat</u></b></font></div>
<div><font color="#0000ff">site n. type label spin new_type new_label Hubbard U (eV)</font></div>
<div><font color="#0000ff"> 1 1 Fe1 1 1 Fe1 5.0651<br>
2 1 Fe1 1 1 Fe1 5.0651<br>
3 1 Fe1 1 1 Fe1 5.0651<br>
4 1 Fe1 1 1 Fe1 5.0651</font><br>
</div>
</div>
<div style="font-size:large">
<div><br>
<div><span style="color:rgb(255,0,255)"><b><u>grep '1 1' parameters.out</u></b></span><br>
</div>
<div><font color="#ff00ff">parameters.out: 1 1 5.0651</font><span style="color:rgb(255,0,255)"><br>
</span></div>
<br>
<br>
<div>
<ol>
<li>Do you think, I have followed a correct approach to get the converged U+V value?</li><li>Do you think, the value I obtained for U+V is a converged value?</li></ol>
</div>
<br>
<div>I am looking forward to hearing from you.</div>
<br>
<div>Regards</div>
<div>Bhamu</div>
<br>
<br>
<br>
</div>
</div>
<div style="font-size:large"><br>
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<br>
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