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<p>Dear <span>Mohammad</span>,</p>
<p><br>
</p>
<p><span>> Based on your recommendations, everything went well for q point #3. However, q point #4 did not converge. Required converging iterations from q point #1 to 3 is as following: 45 iterations for q1, 63 iterations for q2, and 51 iterations for q3. q4
did not converge after 196 iterations. It took 6 days. Finally I stopped hp.x because of fluctuation in "residue" for "chi".</span><br>
</p>
<p><br>
</p>
<p>Did you use <span>conv_thr_chi = 1.0d-5 and <span>alpha_mix(1)= 0.05 for q#4 ? Can you share your input and output files (PW and HP) via Google Drive?</span></span></p>
<p><span><span><br>
</span></span></p>
<p><span><span></span></span><span>> Is it possible and reasonable to run hp.x for q point #1, 2, and 3 separately and use sum_pertq=.true. as well as start_q=1, last_q=3, and perturb_only_atom(1)=.true. to calculate the U parameter? (There are totally 4 q
points)</span><br>
</p>
<p><br>
</p>
<p>I do not understand what you want to do. But I can tell that you cannot use <span>
sum_pertq=.true.</span> if you do not have all calculations for all q points done (there are 6 q points in your case, not 4):</p>
<p><br>
</p>
<p></p>
<div>The grid of q-points ( 2, 2, 2) ( 6 q-points ) :<br>
N xq(1) xq(2) xq(3) wq<br>
1 0.000000000 0.000000000 0.000000000 0.125000000<br>
2 1.747932183 1.009169115 -0.353154352 0.125000000<br>
3 -0.000000002 -1.009169115 -0.176577175 0.250000000<br>
4 1.747932182 0.000000000 -0.529731527 0.250000000<br>
5 -0.873966092 -0.504584557 -0.353154351 0.125000000<br>
6 0.873966092 0.504584557 -0.706308703 0.125000000</div>
<br>
<p></p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii TIMROV<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><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 Mohammad Moaddeli <mohammad.moaddeli@gmail.com><br>
<b>Sent:</b> Tuesday, October 13, 2020 8:25:12 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div>Dear Iurii,</div>
<div><br>
</div>
<div>Based on your recommendations, everything went well for q point #3. However, q point #4 did not converge. Required converging iterations from q point #1 to 3 is as following: 45 iterations for q1, 63 iterations for q2, and 51 iterations for q3. q4 did
not converge after 196 iterations. It took 6 days. Finally I stopped hp.x because of fluctuation in "residue" for "chi".<br>
</div>
<div><br>
</div>
<div>Is it possible and reasonable to run hp.x for q point #1, 2, and 3 separately and use sum_pertq=.true. as well as start_q=1, last_q=3, and perturb_only_atom(1)=.true. to calculate the U parameter? (There are totally 4 q points)<br>
</div>
<div><br>
</div>
<div>alpha_mix is also reduced down to 0.01 as another alternative. It is still running...</div>
<div><br>
</div>
<div>Any help will be greatly appreciated</div>
<div><br>
</div>
<div>Best,</div>
<div><br>
</div>
<div>Mohammad</div>
<div>ShirazU<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Sep 18, 2020 at 6:24 PM Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch">iurii.timrov@epfl.ch</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div id="gmail-m_-6814039200706388067divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p>Dear <span>Mohammad</span>,</p>
<p><br>
</p>
<p>Your system seems to be delicate to converge. So I found that the mixing parameter alpha_mix needs to be reduce further, down to 0.05 (which is very small). With this, you can converge the HP calculation for the third q point with the accuracy <span>conv_thr_chi
= 1.0d-5</span> (which is still fine).</p>
<p><br>
</p>
<p>By the way, if you want to test the convergence of the HP code for a specific q point, you can use the input parameters start_q and last_q and specify for which perturbed atom you do this. In your case, you need to specify the following in the input for
HP:</p>
<p></p>
<div> perturb_only_atom(1) = .true. <br>
start_q = 3<br>
last_q = 3</div>
<div>Here is the documentation: <a href="https://www.quantum-espresso.org/Doc/INPUT_HP.html" id="gmail-m_-6814039200706388067LPlnk278073" target="_blank">
https://www.quantum-espresso.org/Doc/INPUT_HP.html</a><br>
</div>
Also, <span>when using iverbosity = 4 the HP code prints a lot of information in the output. This is not really needed in this case. I would use
<span>iverbosity = 2.</span></span>
<p></p>
<p><span><span><br>
</span></span></p>
<p><span><span>Greetings,</span></span></p>
<p><span><span>Iurii</span></span><br>
</p>
<p><br>
</p>
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<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii TIMROV<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX
<font color="808080"><font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL<br>
</font></div>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
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<div id="gmail-m_-6814039200706388067divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>>
on behalf of Mohammad Moaddeli <<a href="mailto:mohammad.moaddeli@gmail.com" target="_blank">mohammad.moaddeli@gmail.com</a>><br>
<b>Sent:</b> Friday, September 18, 2020 6:14:48 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div>Dear Iurii,</div>
<div><br>
</div>
<div>Unfortunately the q pont #3 did not converge. All input and output files are available in this link:</div>
<div><br>
</div>
<div><a href="https://drive.google.com/file/d/1zWoYq3kfBfH-6bw8s5llDm-BYFxM3ndQ/view?usp=sharing" target="_blank">https://drive.google.com/file/d/1zWoYq3kfBfH-6bw8s5llDm-BYFxM3ndQ/view?usp=sharing</a></div>
<div><br>
</div>
<div>Any help will be greatly appreciated.</div>
<div><br>
</div>
<div>Regards,</div>
<div><br>
</div>
<div>Mohammad<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Sep 16, 2020 at 1:00 PM Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div id="gmail-m_-6814039200706388067gmail-m_5989634210470288445divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p>Dear Mohammad,</p>
<p><br>
</p>
<p><span>> By changing the threshold values you mentioned, nscf calculation finished (no "cholesky" error)...</span></p>
<p><span><br>
</span></p>
<p><span>Great!<br>
</span></p>
<p><span><br>
</span></p>
<p><span>> ...but there is divergence in computing "chi".</span></p>
<p><span><br>
</span></p>
<p><span>The HP calculation for q points #1 and #2 has converged, but the problem is for the q point #3. In the HP input, please setup
<br>
</span></p>
<p><span></span><span style="color:rgb(0,0,0)">alpha_mix(1) = 0.1</span></p>
<p><span>and try again.</span></p>
<p><span>Also I suggest to use the default value <span style="color:rgb(0,0,0)">nmix = 4</span>, because I have never tried changing it to something else (you are using nmix=5) and so I do not know what to expect.
<br>
</span></p>
<p><span>Also note that the parameter <span>conv_thr_chi = 1.0d-8</span> is very tight, so can try even something like
<span><span><span style="color:rgb(0,0,0)">conv_thr_chi = 1.0d-6</span> which should also be fine (because your calculations take a lot of time with 16 cores that you use).</span></span></span></p>
<p><span><span><span><br>
</span></span></span></p>
<p><span><span><span>Greetings,</span></span></span></p>
<p><span><span><span>Iurii</span></span></span><br>
</p>
<p><br>
</p>
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<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii TIMROV<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX
<font color="808080"><font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL<br>
</font></div>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
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<font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Mohammad Moaddeli <<a href="mailto:mohammad.moaddeli@gmail.com" target="_blank">mohammad.moaddeli@gmail.com</a>><br>
<b>Sent:</b> Wednesday, September 16, 2020 7:21:53 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div>Dear Iurii,</div>
<div><br>
</div>
<div>By changing the threshold values you mentioned, nscf calculation finished (no "cholesky" error), but there is divergence in computing "chi". Please find the link below. All input and output files are attached.</div>
<div><br>
</div>
<div><a href="https://drive.google.com/file/d/1TWDQ3X_jG7HsgaVvhUiu3oVWt28g3DNz/view?usp=sharing" target="_blank">https://drive.google.com/file/d/1TWDQ3X_jG7HsgaVvhUiu3oVWt28g3DNz/view?usp=sharing</a></div>
<div><br>
</div>
<div>Best,</div>
<div><br>
</div>
<div>Mohammad</div>
<div><br>
</div>
<div>ShirazU<br>
</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, Sep 13, 2020 at 2:13 PM Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div id="gmail-m_-6814039200706388067gmail-m_5989634210470288445gmail-m_-5594448479972093171divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p>Dear Mohammad,</p>
<p><span style="font-size:12pt"><br>
</span></p>
<p><span style="font-size:12pt">1.In the SCF input for the supercell you have:</span></p>
<p style="margin-right:0px;margin-left:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures">conv_thr = 1.0d-20</span></p>
<p style="margin-right:0px;margin-left:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures">This is extremely low! Try some value in-between 1.0d-10 and 1.d-15.</span></p>
<p style="margin-right:0px;margin-left:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><br>
</span></p>
<p style="margin-right:0px;margin-left:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures">2.In the HP input for the supercell you have:</span></p>
<p style="margin-right:0px;margin-left:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"></span></p>
<p style="margin-right:0px;margin-left:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures">ethr_nscf = 1.D-14</span></p>
<p style="margin-right:0px;margin-left:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures">This is also extremely low! Try the default value of 1.0d-11.</span></p>
<p style="margin-right:0px;margin-left:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><br>
</span></p>
<p>If you still have a problem when using e.g. conv_thr=1.d-10 and ethr_nscf=1.d-11 then please put input and output files on Google Drive or Dropbox and send a link to us (do not forget to check the permissions of the shared folder).</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Iurii</p>
<p><br>
</p>
<div id="gmail-m_-6814039200706388067gmail-m_5989634210470288445gmail-m_-5594448479972093171Signature">
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<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii TIMROV<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX
<font color="808080"><font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL<br>
</font></div>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
<div name="divtagdefaultwrapper"><a href="http://people.epfl.ch/265334" id="gmail-m_-6814039200706388067gmail-m_5989634210470288445gmail-m_-5594448479972093171LPNoLP" target="_blank">http://people.epfl.ch/265334</a><br>
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<font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Mohammad Moaddeli <<a href="mailto:mohammad.moaddeli@gmail.com" target="_blank">mohammad.moaddeli@gmail.com</a>><br>
<b>Sent:</b> Sunday, September 13, 2020 6:12:27 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div>Dear Lorenzo,</div>
<div><br>
</div>
<div>Thank you for your prompt reply.<br>
</div>
<div>Using qe_6.6 (in which calculating force and stress is implemented) the 221 supercell relaxed with the U obtained from the output of hp.x for the primitive cell, but the same error appeared. What do you recommend?</div>
<div><br>
</div>
<div>Best,</div>
<div><br>
</div>
<div>Mohammad,</div>
<div><br>
</div>
<div>ShirazU<br>
</div>
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<div dir="ltr" class="gmail_attr">On Mon, Sep 7, 2020 at 12:07 PM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</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">
> I am trying to calculate the U parameter for Ni in LiNiO2. The hp.x<br>
> (qe_6.5) runs without any error for the primitive cell, however the<br>
> "problems computing cholesky" error occurs for running a 2 supercell<br>
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The most likely cause is that you did a mistake in the atomic position <br>
or cell size.<br>
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kind regards<br>
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-- <br>
Lorenzo Paulatto - Paris<br>
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