<div dir="ltr"><div>You can change the press_conv_thr (under &CELL) to a lower value (e.g. 0.05, which by default 0.5) and check if it improves</div><div><br></div><div>Best</div><div>Hasan</div><div>PhD Student (UMaine)<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jun 12, 2024 at 11:36 AM Alejandro Lasso Castillo via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</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 style="font-family:times new roman,new york,times,serif;font-size:12pt;color:rgb(0,0,0)"><div>Dear Chiara,</div><div><br></div><div>I check also the total force, but I do not see how this can help me. As you can see in the following lines my largest force is of the order of 6d-05 and not less that 1d-05, as I want.</div><div><br></div><div><div> atom 1 type 1 force = 0.00000000 -0.00000721 -0.00000000</div><div> atom 2 type 2 force = 0.00000000 0.00001855 -0.00000000</div><div> atom 3 type 2 force = 0.00000000 0.00006647 -0.00000000</div><div> atom 4 type 2 force = 0.00000000 -0.00001473 0.00000000</div><div> atom 5 type 1 force = 0.00000000 0.00000721 0.00000000</div><div> atom 6 type 2 force = 0.00000000 -0.00001855 0.00000000</div><div> atom 7 type 2 force = 0.00000000 -0.00006647 0.00000000</div><div> atom 8 type 2 force = 0.00000000 0.00001473 -0.00000000</div><div> atom 9 type 1 force = 0.00000000 -0.00000716 0.00000000</div><div> atom 10 type 2 force = 0.00000000 0.00001852 -0.00000000</div><div> atom 11 type 2 force = 0.00000000 0.00006646 -0.00000000</div><div> atom 12 type 2 force = 0.00000000 -0.00001476 -0.00000000</div><div> atom 13 type 1 force = 0.00000000 0.00000716 -0.00000000</div><div> atom 14 type 2 force = 0.00000000 -0.00001852 0.00000000</div><div> atom 15 type 2 force = 0.00000000 -0.00006646 0.00000000</div><div> atom 16 type 2 force = 0.00000000 0.00001476 0.00000000</div><div><br></div><div> Total force = 0.000142 Total SCF correction = 0.000000</div></div><div><br></div><div><br></div><div>Thank you for your help. Best regards,</div><div><br></div><div><div><span style="font-size:18pt"><strong>Alejandro Lasso Castillo</strong></span><br><em>Erasmus Mundus Joint Master Student</em><br><em>Quantum Science and Technologies (QUARMEN)</em></div></div><div><br></div><hr id="m_4844235139232269755zwchr"><div><b>De: </b>"Chiara Cignarella" <<a href="mailto:chiara.cignarella@epfl.ch" target="_blank">chiara.cignarella@epfl.ch</a>><br><b>Para: </b>"Alejandro Lasso Castillo" <<a href="mailto:alejandro.lasso-castillo@universite-paris-saclay.fr" target="_blank">alejandro.lasso-castillo@universite-paris-saclay.fr</a>>, "Quantum ESPRESSO users Forum" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br><b>Enviados: </b>Miércoles, 12 de Junio 2024 17:15:33<br><b>Asunto: </b>Re: Relaxation on LaTe3<br></div><div><br></div><div>
<div id="m_4844235139232269755divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p>Dear Alejandro,</p>
<p><br>
</p>
<p>the threshold for the forces is for forces on each atom, not the total force. <br>
</p>
<p>Did you check also that?</p>
<p><br>
</p>
<p><br>
</p>
<p>Best regards</p>
<p>Chiara Cignarella</p>
<p><br>
</p>
<p>----------------------------------</p>
<p>PhD student</p>
<p>EPFL, MED 2 1023</p>
<p>Lausanne<br>
</p>
</div>
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<div id="m_4844235139232269755divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>Da:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> per conto di Alejandro Lasso Castillo via users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Inviato:</b> mercoledì 12 giugno 2024 16:59:55<br>
<b>A:</b> users<br>
<b>Oggetto:</b> [QE-users] Relaxation on LaTe3</font>
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Dear users,</div>
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I am currently trying to perform phonon calculations on LaTe3, and one keypoint in order to have good results is a very well relaxed structure. For this purpose I use a force threshold of 1d-05 (see input file attached).</div>
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However, I find that it is very difficult to achieve this threshold (and it becomes harder when increasing the density of k-points). For a k-grid of 12 x 2 x 12 I try to relax the structure and eventually the bfgs algorithm gets stuck</div>
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into the same three configurations. <span style="color:rgb(0,0,0);font-family:"times new roman","new york",times,serif;font-size:16px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(253,253,253);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">
My strategy so far has been to reintroduce the best structure from the output into the input file and relaunch it but I can not achieve forces less than 6d-05.</span>
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I ask you for some advice in order to achieve my threshold in case you have some experience with this kind of materials.</div>
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<div><span style="font-size:18pt"><strong>Alejandro Lasso Castillo</strong></span><br>
<em>Erasmus Mundus Joint Master Student</em><br>
<em>Quantum Science and Technologies (QUARMEN)</em></div>
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