<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="">Greetings,<div class=""><br class=""></div><div class="">I am using Wien2k to calculate ELNES (EELS) spectra. I have just upgraded to 23.1 including the patch for qtlpara_lapw (<span style="font-family: courier, "courier new", monospace; background-color: rgb(255, 255, 255);" class="">WIEN2k_23.1.tar from 13.2.23). </span></div><div class=""><font face="courier, courier new, monospace" class=""><span style="background-color: rgb(255, 255, 255);" class=""><br class=""></span></font></div><div class=""><font face="courier, courier new, monospace" class=""><span style="background-color: rgb(255, 255, 255);" class="">As a sanity check I ran a 3x3x2 anatsase (TiO2) supercell in parallel (3 cores) with and without a core hole. Both calculations ran without errors (SCF converged in about the same number of cycles) and the non core hole job gave an ELNES spectrum identical to normal (one unit cell) anatase. The core hole job ran without errors but gave a blank ELNES (all zeros).</span></font></div><div class=""><font face="courier, courier new, monospace" class=""><span style="background-color: rgb(255, 255, 255);" class=""><br class=""></span></font></div><div class=""><font face="courier, courier new, monospace" class=""><span style="background-color: rgb(255, 255, 255);" class="">I presume I’ve done “something” incorrectly but unsure where. The core hole is on Ti; I have edited case.inc and .inm appropriately. Should I be looking at the calculation before telnes3 (initialisation, SCF) or from the telnes point onwards (where I have essentially just used default W2Web inputs except for selecting the Ti, Edge L2,3 200kV and edge onset 450eV. Apart from the addition of the core hole I don’t *think* I’ve done anything differently in the two runs.</span></font></div><div class=""><font face="courier, courier new, monospace" class=""><span style="background-color: rgb(255, 255, 255);" class=""><br class=""></span></font></div><div class=""><font face="courier, courier new, monospace" class=""><span style="background-color: rgb(255, 255, 255);" class="">There are some differences in the files lists in the two cases, what should I be looking for here? Missing files, contents…?</span></font></div><div class=""><font face="courier, courier new, monospace" class=""><span style="background-color: rgb(255, 255, 255);" class=""><br class=""></span></font></div><div class=""><font face="courier, courier new, monospace" class=""><span style="background-color: rgb(255, 255, 255);" class="">Advice appreciated. Thank you!</span></font></div><div class=""><font face="courier, courier new, monospace" class=""><span style="background-color: rgb(255, 255, 255);" class=""><br class=""></span></font></div><div class=""><font face="courier, courier new, monospace" class=""><span style="background-color: rgb(255, 255, 255);" class=""><br class=""></span></font><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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