<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Please read the documentation files that come with the mixer, and also the paper at <a href="https://pubs.acs.org/action/showCitFormats?doi=10.1021/acs.jctc.1c00630&ref=pdf">https://pubs.acs.org/action/showCitFormats?doi=10.1021/acs.jctc.1c00630&ref=pdf</a>. </div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Also use Check-mixing as just looking at the energy is not a good way to monitor what is going on.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">They are Warnings, so stating that they occur does not mean anything -- they may be an issue or not.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Nov 30, 2021 at 7:19 AM 巴拉比 <<a href="mailto:balabi@qq.com">balabi@qq.com</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>Dear wien2k users,</div><div><br></div><div>I am using wien2k 21.1 and I am doing a +U calculation of RbTb2Fe4As4O2. A 0.44Ry is added to Tb element. I run the scf calculation using runsp_c_lapw.</div><div><br></div><div>The scf finally converges. But I found that there are many "WARNING Backtracking, rise" appear in scf file, especially there is "WARNING Backtracking, rise" in the last iteration 236. </div><div><br></div><div>So what does this Backtracking warning mean? Does my scf reliable with this warning in the last iteration?</div><div><br></div><div>best regards</div><div><br></div><div><div>RbHo2Fe4As4O2.scf:237443::ITE216:216. ITERATION</div><div>RbHo2Fe4As4O2.scf:238559::ITE217:217. ITERATION</div><div>RbHo2Fe4As4O2.scf:239529::WARNING Backtracking, rise   3.5521</div><div>RbHo2Fe4As4O2.scf:239635::ITE218:218. ITERATION</div><div>RbHo2Fe4As4O2.scf:240751::ITE219:219. ITERATION</div><div>RbHo2Fe4As4O2.scf:241721::WARNING Backtracking, rise   2.8819</div><div>RbHo2Fe4As4O2.scf:241827::ITE220:220. ITERATION</div><div>RbHo2Fe4As4O2.scf:242943::ITE221:221. ITERATION</div><div>RbHo2Fe4As4O2.scf:244059::ITE222:222. ITERATION</div><div>RbHo2Fe4As4O2.scf:245171::ITE223:223. ITERATION</div><div>RbHo2Fe4As4O2.scf:246281::ITE224:224. ITERATION</div><div>RbHo2Fe4As4O2.scf:247391::ITE225:225. ITERATION</div><div>RbHo2Fe4As4O2.scf:248505::ITE226:226. ITERATION</div><div>RbHo2Fe4As4O2.scf:249620::ITE227:227. ITERATION</div><div>RbHo2Fe4As4O2.scf:250731::ITE228:228. ITERATION</div><div>RbHo2Fe4As4O2.scf:251842::ITE229:229. ITERATION</div><div>RbHo2Fe4As4O2.scf:252957::ITE230:230. ITERATION</div><div>RbHo2Fe4As4O2.scf:253927::WARNING Backtracking, rise   7.7655</div><div>RbHo2Fe4As4O2.scf:254033::ITE231:231. ITERATION</div><div>RbHo2Fe4As4O2.scf:255148::ITE232:232. ITERATION</div><div>RbHo2Fe4As4O2.scf:256118::WARNING Backtracking, rise   4.8664</div><div>RbHo2Fe4As4O2.scf:256224::ITE233:233. ITERATION</div><div>RbHo2Fe4As4O2.scf:257336::ITE234:234. ITERATION</div><div>RbHo2Fe4As4O2.scf:258447::ITE235:235. ITERATION</div><div>RbHo2Fe4As4O2.scf:259558::ITE236:236. ITERATION</div><div>RbHo2Fe4As4O2.scf:260528::WARNING Backtracking, rise   2.4276</div></div>_______________________________________________<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert <span style="font-family:Arial,Helvetica,sans-serif;font-size:12.8px">Szent-</span><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">Györgyi</span></div></div></div>