<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">Dear Boyang,<div><br></div><div>Something that I noticed in the past is that for some QE versions the electric field calculations did not converge when compiling with “-O3” flag. Using “-O2” solved the problem for me. I don’t know if this might apply here as well, but maybe it’s worth trying.</div><div><br></div><div>HTH,</div><div>Lorenzo</div><div><br><div>
<meta charset="UTF-8"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div><div>********************************</div><div>Lorenzo Bastonero</div><div><br></div><div>PhD Student</div><div>U Bremen Excellence Chair,<br>Bremen Center for Computational Materials Science,<br>and MAPEX Center for Materials and Processes</div><div><br></div><div>University of Bremen</div><div>Faculty of Production Engineering</div><div>TAB-Building, Room 3.32</div><div>Am Fallturm 1</div><div>28359 Bremen, DE</div><br class="Apple-interchange-newline">http://www.hmi.uni-bremen.de/</div></div></div></div></div></div>
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<div><br><blockquote type="cite"><div>Il giorno 30 ago 2024, alle ore 17:31, Boyang Zheng <boyang@psu.edu> ha scritto:</div><br class="Apple-interchange-newline"><div><div dir="ltr">Dear Prof. Giannozzi,<div><br></div><div>Thanks for your reply. </div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">if you use the exact same input, it works.</blockquote><div>I really hope it works, but it does not. I only deleted the "pseudo_dir" and "outdir" lines, which I think should have no effect on the calculation.</div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">You may need to perform a zero-field calculation first, then do the finite-field one with initial charge density and wavefunctions from the zero-field case.</blockquote><div>I tried, still did not converge.</div><div> </div><div><br></div><div>To make things super clear, here (see the gist link below) I give my inputs and outputs of 2 tries. You can navigate by searching "-#" in there. A summary of what I did is also copied here.</div><div><a href="https://gist.github.com/boyoungzheng/c9e653b1b07766482ae46ca2826b5940">https://gist.github.com/boyoungzheng/c9e653b1b07766482ae46ca2826b5940</a><br></div><div><br></div><div>-# 1st try: Same input from "run_example" (i.e., restart_mode='from_scratch')<br>-## INPUT: <a href="http://si.scf.efield2.in/">si.scf.efield2.in</a><br></div><div>-## OUTPUT: si.scf.efield2.out (not converged)</div><div>-# 2nd try: Restart from converged 0-field calculation (i.e., set restart_mode='restart' in <a href="http://si.scf.efield2.in/">si.scf.efield2.in</a> after running <a href="http://si.scf.efield.in/">si.scf.efield.in</a>)<br></div><div>-## INPUT1: <a href="http://si.scf.efield.in/">si.scf.efield.in</a><br></div><div>-## OUTPUT1: si.scf.efield.out (converged)<br></div><div>-## INPUT2: <a href="http://si.scf.efield2.in/">si.scf.efield2.in</a><br></div><div>-## OUTPUT2: si.scf.efield2.out (not converged)<br></div><div><br></div><div>Thanks,</div><div>Boyang</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Aug 30, 2024 at 6:19 AM Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</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">On 8/28/24 21:07, Boyang Zheng wrote:<br>
<br>
> I am running PW/examples/example10. I used the exact same input <br>
> "<a href="http://si.scf.efield2.in/" rel="noreferrer" target="_blank">si.scf.efield2.in</a>" from "run_example" (...). But the <br>
> calculation shows "convergence NOT achieved after 100 iterations".<br>
<br>
if you use the exact same input, it works.<br>
<br>
Finite-field calculations are tricky. You may need to perform a <br>
zero-field calculation first, then do the finite-field one with initial <br>
charge density and wavefunctions from the zero-field case.<br>
<br>
Paolo<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216<br>
</blockquote></div>
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