<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=""><div class="">Greetings Wien2K users,</div><div class=""><br class=""></div><div class="">Thank you to Laurence and Peter for answering my problem with the previous FERMI- Integration failed issue. This must be supercell structure related as even without the core hole I had variable errors (+/- 1~3 electrons) but the SCF converged by switching to TEMP 0.002 instread of TETRA. Thank you.</div><div class=""><br class=""></div><div class="">However, continuing with telnes I have another error:</div><div class=""><br class=""></div><div class="">“single: label not found”</div><div class=""><br class=""></div><div class="">Is this an atom label problem (I labelled one Mn atom)?</div><div class=""><br class=""></div><div class="">Advice again appreciated!</div><div class=""><br class=""></div><div class="">Best regards,</div><div class=""><br class=""></div><div class="">Tim.</div><div class=""><br class=""></div><div class=""><br class=""></div>Commandline: <b class="">x qtl -p -telnes </b><br class="">
Program input is: <b class="">""</b>
<br class=""><div class=""><br class="webkit-block-placeholder"></div><div class=""><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;" class=""><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;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-east-asian: normal; font-variant-position: normal; line-height: normal; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-east-asian: normal; font-variant-position: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><pre class="">running in single mode
STOP LAPW2 - FERMI; weights written
0.499u 0.172s 0:00.42 157.1% 0+0k 0+33360io 0pf+0w
single: label not found.
0.004u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command /home/mcem-admin/wien2k/qtlpara -c qtl.def failed</pre><div class=""><br class=""></div><div class=""><br class=""></div>Dr. Tim Williams <br class="">Transmission Electron Microscope Manager<br class=""><br class="">Monash Centre for Electron Microscopy (MCEM)<br class="">Monash University <br class="">Room 103, 10 Innovation Walk, Clayton Campus<br class="">Wellington Road<br class="">Clayton VIC 3800<br class="">Australia<br class="">T: +61 (0) 3 9902 0721 <br class="">M: +61 (0) 401 853 850<br class="">e: <a href="mailto:timothy.williams@monash.edu" class="">timothy.williams@monash.edu</a></div><div style="color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><br class=""></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">CRICOS Provider: Monash University<br class="">00008C/01857J<br class=""> <br class="">We acknowledge and pay respects to the Elders<br class="">and Traditional Owners of the land on which our<br class="">four Australian campuses stand.</div></span></div></span></div></div></div></div></div></div></div>
</div>
<br class=""></body></html>