<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Hi!<div class=""><br class=""></div><div class="">I’m using wien2k version 21.1. I’m using the utility program dmftproj provided by the authors of the TRIQS software package and I believe that a previous reported bug still remains in the lapw2 routine (<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19011.html" class="">previously mentioned here</a> for version 19.1 of wien2k), specifically, when running lapw2 -almd. </div><div class=""><br class=""></div><div class="">The solution suggested in the previous post to fix this bug also works for this version of wien2k:</div><div class=""><br class=""></div><div class="">1. add INTEGER::lmax_to_dmft = 3 at the beginning of qdmft.F</div><div class="">2. Comment line 267 of l2main.F</div><div class="">3. Recompile lapw2</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Best, </div><div class="">Harry</div><div class=""><br class=""><div dir="auto" style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""></div>
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