<div dir="ltr">Dear Iurri,<div><br></div><div>I used v.6.6 </div><div><br><div class="gmail_chip gmail_drive_chip" style="width:396px;height:18px;max-height:18px;background-color:#f5f5f5;padding:5px;color:#222;font-family:arial;font-style:normal;font-weight:bold;font-size:13px;border:1px solid #ddd;line-height:1"><a href="https://drive.google.com/file/d/1IoBrFGbtmKBYjh8AiPQ2Li5WaCty9pUe/view?usp=drive_web" target="_blank" style="display:inline-block;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration:none;padding:1px 0px;border:none;width:100%" aria-label="ex.in"><img style="vertical-align: bottom; border: none;" src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"> <span dir="ltr" style="color:#15c;text-decoration:none;vertical-align:bottom">ex.in</span></a></div><br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><b>-----------------------</b></div><b>Imane BEZZAOUI PhD Student</b><div><b>-----------------------</b></div><div><b>Laboratory of Industrial Engineering and Seismic Engineering.</b></div><div><b>National School of Applied Science. </b></div><div><b>University Mohammed First Oujda, Morocco.</b></div><div><b>-----------------------</b></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le ven. 2 juin 2023 à 12:46, Iurii TIMROV <<a href="mailto:iurii.timrov@epfl.ch">iurii.timrov@epfl.ch</a>> a écrit :<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 class="msg-1148022296706469492">




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<p><b><span style="font-size:12pt"></span></b><span style="font-size:12pt;font-family:Arial,Helvetica,sans-serif">Dear
</span><span style="font-size:12pt;font-family:Arial,Helvetica,sans-serif">Imane BEZZAOUI</span><span style="font-size:12pt;font-family:Arial,Helvetica,sans-serif">,</span><b><span style="font-size:12pt"></span></b></p>
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<p>Please provide all the input and output files (via e.g. Google Drive), specify which version of QE do you use, etc. etc. (check posting guidelines):
<a href="https://www.quantum-espresso.org/users-forum/" id="m_-1148022296706469492LPlnk379491" target="_blank">
https://www.quantum-espresso.org/users-forum/</a></p>
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<p>Greetings,<br>
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<p>Iurii<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">Theory and Simulation of Materials (THEOS)</span></font></div>
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<span style="font-size:12pt;color:rgb(128,128,128);font-family:Cambria,Georgia,serif">Swiss Federal Institute of Technology Lausanne (EPFL</span><font style="font-size:12pt;color:rgb(128,128,128);font-family:"Times New Roman",Times,serif" color="808080"><font face="'Times New Roman', Times, serif"><span style="font-family:Cambria,Georgia,serif">)</span></font></font><br>
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<span style="font-family:Cambria,Georgia,serif"></span><font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">CH-1015 Lausanne, Switzerland</span><br>
<span style="font-family:Cambria,Georgia,serif">+41 21 69 34 881</span></font></div>
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<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" id="m_-1148022296706469492LPNoLP" target="_blank"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><br>
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<div id="m_-1148022296706469492divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> imane BEZZAOUI <<a href="mailto:imane.bezzaoui@ump.ac.ma" target="_blank">imane.bezzaoui@ump.ac.ma</a>><br>
<b>Sent:</b> Friday, June 2, 2023 12:02 PM<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>; Iurii TIMROV<br>
<b>Subject:</b> Problem with convergence</font>
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<div dir="ltr">Dear QE Developers,
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<div>I want to calculate the exchange parameter between Two adatoms using the self-consistent method that way I used DFT+U, I have already used this method with other structures but now I have a problem with convergence I tried changing conv_thr, mixing_beta,
 and ecutwfc but didn't work this my input file</div>
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<a href="https://drive.google.com/file/d/130WdaatK1Vo97FK0MEci60IjVIDu-I9p/view?usp=drive_web" style="display:inline-block;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration:none;padding:1px 0px;border:none;width:100%" target="_blank"><img style="vertical-align: bottom; border: none;" src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"> <span dir="ltr" style="color:rgb(17,85,204);text-decoration:none;vertical-align:bottom">ex.in</span></a></div>
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<div><b>-----------------------</b></div>
<b>Imane BEZZAOUI PhD Student</b>
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<div><b>Laboratory of Industrial Engineering and Seismic Engineering.</b></div>
<div><b>National School of Applied Science. </b></div>
<div><b>University Mohammed First Oujda, Morocco.</b></div>
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