[Wien] WARNING Backtracking, rise

[Laurence Marks]

Please read the documentation files that come with the mixer, and also the
paper at
https://pubs.acs.org/action/showCitFormats?doi=10.1021/acs.jctc.1c00630&ref=pdf
.

Also use Check-mixing as just looking at the energy is not a good way to
monitor what is going on.

They are Warnings, so stating that they occur does not mean anything --
they may be an issue or not.

On Tue, Nov 30, 2021 at 7:19 AM 巴拉比 <balabi at qq.com> wrote:

> Dear wien2k users,
>
> 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.
>
> 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.
>
> So what does this Backtracking warning mean? Does my scf reliable with
> this warning in the last iteration?
>
> best regards
>
> RbHo2Fe4As4O2.scf:237443::ITE216:216. ITERATION
> RbHo2Fe4As4O2.scf:238559::ITE217:217. ITERATION
> RbHo2Fe4As4O2.scf:239529::WARNING Backtracking, rise   3.5521
> RbHo2Fe4As4O2.scf:239635::ITE218:218. ITERATION
> RbHo2Fe4As4O2.scf:240751::ITE219:219. ITERATION
> RbHo2Fe4As4O2.scf:241721::WARNING Backtracking, rise   2.8819
> RbHo2Fe4As4O2.scf:241827::ITE220:220. ITERATION
> RbHo2Fe4As4O2.scf:242943::ITE221:221. ITERATION
> RbHo2Fe4As4O2.scf:244059::ITE222:222. ITERATION
> RbHo2Fe4As4O2.scf:245171::ITE223:223. ITERATION
> RbHo2Fe4As4O2.scf:246281::ITE224:224. ITERATION
> RbHo2Fe4As4O2.scf:247391::ITE225:225. ITERATION
> RbHo2Fe4As4O2.scf:248505::ITE226:226. ITERATION
> RbHo2Fe4As4O2.scf:249620::ITE227:227. ITERATION
> RbHo2Fe4As4O2.scf:250731::ITE228:228. ITERATION
> RbHo2Fe4As4O2.scf:251842::ITE229:229. ITERATION
> RbHo2Fe4As4O2.scf:252957::ITE230:230. ITERATION
> RbHo2Fe4As4O2.scf:253927::WARNING Backtracking, rise   7.7655
> RbHo2Fe4As4O2.scf:254033::ITE231:231. ITERATION
> RbHo2Fe4As4O2.scf:255148::ITE232:232. ITERATION
> RbHo2Fe4As4O2.scf:256118::WARNING Backtracking, rise   4.8664
> RbHo2Fe4As4O2.scf:256224::ITE233:233. ITERATION
> RbHo2Fe4As4O2.scf:257336::ITE234:234. ITERATION
> RbHo2Fe4As4O2.scf:258447::ITE235:235. ITERATION
> RbHo2Fe4As4O2.scf:259558::ITE236:236. ITERATION
> RbHo2Fe4As4O2.scf:260528::WARNING Backtracking, rise   2.4276
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
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