<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">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">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_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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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii TIMROV<br>
Postdoctoral Researcher<br>
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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>
</font></div>
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<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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<a href="http://people.epfl.ch/265334" id="gmail-m_5989634210470288445LPNoLP" target="_blank">http://people.epfl.ch/265334</a><br>
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<hr style="display:inline-block;width:98%">
<div id="gmail-m_5989634210470288445divRplyFwdMsg" 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> 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_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>
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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_5989634210470288445gmail-m_-5594448479972093171LPNoLP" target="_blank">http://people.epfl.ch/265334</a><br>
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<hr style="display:inline-block;width:98%">
<div id="gmail-m_5989634210470288445gmail-m_-5594448479972093171divRplyFwdMsg" 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> 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>
</div>
<br>
<div class="gmail_quote">
<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>
</div>
<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 2×2×1 supercell<br>
<br>
The most likely cause is that you did a mistake in the atomic position <br>
or cell size.<br>
<br>
kind regards<br>
<br>
<br>
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
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