<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="">Dear Peter,<div class=""><br class=""></div><div class="">Thank you for your prompt reply.</div><div class=""><br class=""></div><div class=""><pre style="white-space: pre-wrap; background-color: rgb(255, 255, 255);" class=""><i class="">"I've seen this a few times" </i> — Sorry, I complicated my story unnecessarily. Simply, it’s perhaps the same problem each time so if I can find out what’s happening in this case (or any) it will apply to all. </pre><pre style="white-space: pre-wrap; background-color: rgb(255, 255, 255);" class="">A beginner so I am trying to see what works and why without much in the way of worked examples. For guidance I’m simply following the <i class="">“Lithium ELNES with WIEN2K October 12, 2018”</i> which has worked well in most cases, including similar supercells. So I am puzzled as to why I get no ELNES in this case.</pre><pre style="white-space: pre-wrap; background-color: rgb(255, 255, 255);" class="">I don’t have a <b class="">case.inqtl</b> here. For reference <b class="">none</b> of my TELNES calculations (successful or otherwise) have generated a <b class="">case.inqtl</b>; I’ve also not found any reference to this file searching in the UG. Should I have this file? I <b class="">do</b> have a file <b class="">case.inq_st</b>, this has a line <b class="">16 number of atoms </b>and looks the same as <b class="">case.inqtl</b> referenced in a previous thread you recently commented on. </pre><pre style="white-space: pre-wrap; background-color: rgb(255, 255, 255);" class="">What is <b class="">case.inqtl</b> (or in my situation, <b class="">case.inq_st),</b> why is there a 25 atom limit, and how to set / restrict the number?</pre><pre style="white-space: pre-wrap; background-color: rgb(255, 255, 255);" class="">STDOUT is blank after running TELNES3 but after the SCF the output was normal, as the DAYFILE. Nothing to suggest I would have blank TELNES result anyway.</pre><pre style="white-space: pre-wrap; background-color: rgb(255, 255, 255);" class="">The structure is defined in P1 as I will add a core hole on a Ti atom. The structure is a supercell of anatase. If I don’t intervene the <b class="">init_lapw</b> will revert to high symmetry (16 Ti).</pre><pre style="white-space: pre-wrap; background-color: rgb(255, 255, 255);" class="">Sorry again for the doubtless stupid questions… On the the hand having access to very high resolution experimental EELS data from these materials potentially makes the effort worthwhile.</pre><pre style="white-space: pre-wrap; background-color: rgb(255, 255, 255);" class="">Best,</pre><pre style="white-space: pre-wrap; background-color: rgb(255, 255, 255);" class=""><br class=""></pre><pre style="white-space: pre-wrap; background-color: rgb(255, 255, 255);" class="">Tim.</pre><pre style="white-space: pre-wrap; background-color: rgb(255, 255, 255);" class=""><br class=""></pre><pre style="white-space: pre-wrap; background-color: rgb(255, 255, 255);" class=""><br class=""></pre><pre style="white-space: pre-wrap; background-color: rgb(255, 255, 255);" class=""><br class=""></pre><pre style="white-space: pre-wrap; background-color: rgb(255, 255, 255);" class=""><br class=""></pre><pre style="white-space: pre-wrap; background-color: rgb(255, 255, 255);" class=""><br class=""></pre><div class=""><br class=""></div></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""><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-family: Courier; 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="">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-family: Courier; 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>
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