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<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>
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<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>
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<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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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii TIMROV<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>
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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> 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>
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<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">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 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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