<html><body><div style="font-family: times new roman, new york, times, serif; font-size: 12pt; color: #000000"><div>Dear Chiara,</div><div><br data-mce-bogus="1"></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 data-mce-bogus="1"></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 data-marker="__SIG_PRE__"><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="zwchr" data-marker="__DIVIDER__"><div data-marker="__HEADERS__"><b>De: </b>"Chiara Cignarella" <chiara.cignarella@epfl.ch><br><b>Para: </b>"Alejandro Lasso Castillo" <alejandro.lasso-castillo@universite-paris-saclay.fr>, "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org><br><b>Enviados: </b>Miércoles, 12 de Junio 2024 17:15:33<br><b>Asunto: </b>Re: Relaxation on LaTe3<br></div><div><br><style style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style></div><div data-marker="__QUOTED_TEXT__">
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<p>Dear Alejandro,</p>
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<p>the threshold for the forces is for forces on each atom, not the total force. <br>
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<p>Did you check also that?</p>
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<p>Best regards</p>
<p>Chiara Cignarella</p>
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<p>----------------------------------</p>
<p>PhD student</p>
<p>EPFL, MED 2 1023</p>
<p>Lausanne<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>Da:</b> users <users-bounces@lists.quantum-espresso.org> per conto di Alejandro Lasso Castillo via users <users@lists.quantum-espresso.org><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: #000000; 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; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; white-space: normal; background-color: #fdfdfd; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; display: inline !important; 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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