<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=utf-8"><meta name=Generator content="Microsoft Word 15 (filtered medium)"><style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:#954F72;
text-decoration:underline;}
pre
{mso-style-priority:99;
mso-style-link:"HTML Preformatted Char";
margin:0in;
margin-bottom:.0001pt;
font-size:10.0pt;
font-family:"Courier New";}
span.HTMLPreformattedChar
{mso-style-name:"HTML Preformatted Char";
mso-style-priority:99;
mso-style-link:"HTML Preformatted";
font-family:"Courier New";}
.MsoChpDefault
{mso-style-type:export-only;}
@page WordSection1
{size:8.5in 11.0in;
margin:1.0in 1.0in 1.0in 1.0in;}
div.WordSection1
{page:WordSection1;}
--></style></head><body lang=EN-US link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal>Hello Dr. Thomas,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>[I am still adjusting with this QE mailing list. Thus, I made duplicate reply. Please bear with me Dr. Thomas]<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I’m glad that you took notice on my predicament. Thank you Dr. Thomas. My appreciations.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>The input file I placed in this email contains my initial positions of the atoms. The initial distance between H and surface is actually that “bad” or that far. I used the optimized positions of the slab with Fe instead of Mn and applied it to my Pt/Mn slab in the hopes that the atomic positions are closer to optimization. The z atomic position of H went down from 0.618734 to 0.607984. It still gave a similar oscillating result. =(<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>As for the applied external electric field, I’ve read that eamp, along with edir, emaxpos, and eopreg are adjusted for dipole correction of my slab system. I am not sure if making eamp to zero can still provide dipole correction. Will it still be OK to make it zero?<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Best regards,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Jayfe<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">Mail</a> for Windows 10</p><p class=MsoNormal><o:p> </o:p></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='border:none;padding:0in'><b>From: </b><a href="mailto:tbrumme@msx.tu-dresden.de">Thomas Brumme</a><br><b>Sent: </b>Friday, April 16, 2021 4:03 PM<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org">Quantum ESPRESSO users Forum</a>; <a href="mailto:06302408@usc.edu.ph">Jayfe Anthony Abrea</a><br><b>Subject: </b>Re: [QE-users] My slab system does not converge during optimization.Can you help me?</p></div><p class=MsoNormal><o:p> </o:p></p><p>Hi Jayfe,</p><p>Maybe the initial distance between hydrogen and the surface is just "bad"? Maybe reduce it a bit and see if this helps.<br>Another thing I noticed:<br>Do you really want an external electric field? Because the eamp is nonzero...</p><p>Regards</p><p>Thomas</p><div><p class=MsoNormal>On 4/15/21 4:05 PM, Jayfe Anthony Abrea wrote:<o:p></o:p></p></div><blockquote style='margin-top:5.0pt;margin-bottom:5.0pt'><div><p class=MsoNormal>Hello fellow QE users and developers, <o:p></o:p></p><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>I am new to Quantum Espresso and I am doing calculations on adsorption energy. I am using BURAI 1.3 GUI to aid in my QE setup thus I am not sure of the QE version that I am using. I am trying to do optimization on the hydrogen atom on the bimetallic slab (see attached input file). I have already employed several tweakings since the calculations never converged, such as:<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>- changed the mixing_mode to local-TF since it is suited for inhomogeneous system like my slab system<o:p></o:p></p></div><div><p class=MsoNormal>- lowering the mixing_beta to 0.1<o:p></o:p></p></div><div><p class=MsoNormal>- changing the ecutrho, ecutwfc, and starting_magnetization to the ones recommended by this website: <a href="http://www.materialscloud.org/work/tools/qeinputgenerator">http://www.materialscloud.org/work/tools/qeinputgenerator</a><o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>These tweakings are made based on what I have read so far in this forum. After calculations, the slab-adsorbate system didn't achieve convergence in optimization (as seen in attached pics on SCF and accuracy). Manganese in my system seems to be problematic since when I tried replacing Mn with other metals (e.g. Fe and Co in particular), it reaches convergence and becomes optimized. I don't know now how to resolve this issue. I am hoping that you have great insights to address my plight.<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>I would really appreciate your help in this regard. Thank you!<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Cheers,<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Jayfe Anthony<o:p></o:p></p></div><div><p class=MsoNormal>Student<o:p></o:p></p></div><div><p class=MsoNormal>University of San Carlos<o:p></o:p></p></div></div><p class=MsoNormal><br><br><o:p></o:p></p><pre>_______________________________________________</pre><pre>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)</pre><pre>users mailing list <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a></pre><pre><a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><o:p></o:p></pre></blockquote><pre>-- </pre><pre>Dr. rer. nat. Thomas Brumme</pre><pre>Theoretical chemistry</pre><pre>TU Dresden - BAR / II49</pre><pre>Helmholtzstr. 18</pre><pre>01069 Dresden</pre><pre><o:p> </o:p></pre><pre>Tel: +49 (0)351 463 40844</pre><pre><o:p> </o:p></pre><pre>email: <a href="mailto:thomas.brumme@tu-dresden.de">thomas.brumme@tu-dresden.de</a></pre><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></p></div></body></html>