<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=Windows-1252">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:SimSun;
panose-1:2 1 6 0 3 1 1 1 1 1;}
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:DengXian;
panose-1:2 1 6 0 3 1 1 1 1 1;}
@font-face
{font-family:DengXian;
panose-1:2 1 6 0 3 1 1 1 1 1;}
@font-face
{font-family:SimSun;
panose-1:2 1 6 0 3 1 1 1 1 1;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
margin-bottom:.0001pt;
text-align:justify;
text-justify:inter-ideograph;
font-size:10.5pt;
font-family:DengXian;}
p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
{mso-style-priority:34;
margin:0cm;
margin-bottom:.0001pt;
text-align:justify;
text-justify:inter-ideograph;
text-indent:21.0pt;
font-size:10.5pt;
font-family:DengXian;}
.MsoChpDefault
{mso-style-type:export-only;}
/* Page Definitions */
@page WordSection1
{size:612.0pt 792.0pt;
margin:72.0pt 90.0pt 72.0pt 90.0pt;}
div.WordSection1
{page:WordSection1;}
/* List Definitions */
@list l0
{mso-list-id:2059434150;
mso-list-type:hybrid;
mso-list-template-ids:2035079710 -1 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
@list l0:level1
{mso-level-number-format:alpha-lower;
mso-level-text:"\(%1\)";
mso-level-tab-stop:none;
mso-level-number-position:left;
margin-left:18.0pt;
text-indent:-18.0pt;}
@list l0:level2
{mso-level-number-format:alpha-lower;
mso-level-text:"%2\)";
mso-level-tab-stop:none;
mso-level-number-position:left;
margin-left:42.0pt;
text-indent:-21.0pt;}
@list l0:level3
{mso-level-number-format:roman-lower;
mso-level-tab-stop:none;
mso-level-number-position:right;
margin-left:63.0pt;
text-indent:-21.0pt;}
@list l0:level4
{mso-level-tab-stop:none;
mso-level-number-position:left;
margin-left:84.0pt;
text-indent:-21.0pt;}
@list l0:level5
{mso-level-number-format:alpha-lower;
mso-level-text:"%5\)";
mso-level-tab-stop:none;
mso-level-number-position:left;
margin-left:105.0pt;
text-indent:-21.0pt;}
@list l0:level6
{mso-level-number-format:roman-lower;
mso-level-tab-stop:none;
mso-level-number-position:right;
margin-left:126.0pt;
text-indent:-21.0pt;}
@list l0:level7
{mso-level-tab-stop:none;
mso-level-number-position:left;
margin-left:147.0pt;
text-indent:-21.0pt;}
@list l0:level8
{mso-level-number-format:alpha-lower;
mso-level-text:"%8\)";
mso-level-tab-stop:none;
mso-level-number-position:left;
margin-left:168.0pt;
text-indent:-21.0pt;}
@list l0:level9
{mso-level-number-format:roman-lower;
mso-level-tab-stop:none;
mso-level-number-position:right;
margin-left:189.0pt;
text-indent:-21.0pt;}
ol
{margin-bottom:0cm;}
ul
{margin-bottom:0cm;}
--></style>
</head>
<body lang="ZH-CN" link="blue" vlink="#954F72">
<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-US">Dear Wien2k experts and users,</span></p>
<p class="MsoNormal"><span lang="EN-US">Recently, I’m calculating the EELS spectra of a spin-polarized system (LuFeO3 related material) using Wien2K 19.1. I followed the guide in the manual but some errors happened and I can’t figure out how to solve it.</span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo1">
<![if !supportLists]><span lang="EN-US"><span style="mso-list:Ignore">(a)<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US">After invoking ‘x tenels3 -up’, there was a warning message in case.outputenls file like “:WARN : bad integral E= La= l= i= 0Typ= I= 0.51E-07err = 0.64E-09 or 1% q= 0.20E+00”. However, the
result seems right.</span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo1">
<![if !supportLists]><span lang="EN-US"><span style="mso-list:Ignore">(b)<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US">When I added ‘EXTEND POTENTIAL’ term and set Rmax = 3 in case.innes, a fatal error happened and I didn’t know what cause it.</span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">rtl: severe (24): end-of-file during read, unit 19, file .../try2-omp.vtotalup<o:p></o:p></span></i></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">Image PC Routine Line Source
<o:p></o:p></span></i></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 00000000004DCD1B Unknown Unknown Unknown<o:p></o:p></span></i></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 00000000004FA2E2 Unknown Unknown Unknown<o:p></o:p></span></i></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 0000000000455065 ewp_init_ 291 ewp_init.f<o:p></o:p></span></i></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 00000000004494A8 extend_wien2k_pot 79 extend_wien2k_potential.f<o:p></o:p></span></i></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 000000000041A7FE insld_ 147 insld.f<o:p></o:p></span></i></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 000000000041758C hfsd_ 52 hfsd.f<o:p></o:p></span></i></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 000000000040FADA corewavefunction_ 113 corewavefunction.f<o:p></o:p></span></i></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 0000000000414285 MAIN__ 80 elnes.f<o:p></o:p></span></i></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 0000000000404FA2 Unknown Unknown Unknown<o:p></o:p></span></i></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">libc-2.17.so 00002B869E9D53D5 __libc_start_main Unknown Unknown<o:p></o:p></span></i></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 0000000000404EA9 Unknown Unknown Unknown<o:p></o:p></span></i></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">0.014u 0.013s 0:00.08 25.0% 0+0k 0+0io 0pf+0w<o:p></o:p></span></i></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">error: command .../telnes3 uptelnes3.def failed<o:p></o:p></span></i></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo1">
<![if !supportLists]><span lang="EN-US"><span style="mso-list:Ignore">(c)<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US">To get the spectrum of a spin-polarized atom like Fe, should I do the calculations for spin up and down and then add the spectra directly? When doing the spin up calculation, I invoked both ‘x qtl -telnes -up’
and ‘x qtl -telnes -dn’, do I need to do this again when doing the spin down calculation or I can directly run ‘x telnes3 -dn’?</span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo1">
<![if !supportLists]><span lang="EN-US"><span style="mso-list:Ignore">(d)<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US">The experimental spectrum (from STEM) I get is an average signal of oxygen atoms located in a layer. To compare the simulated result with the experimental one, can I calculate the spectra of these oxygen atoms
separately and then add them together?</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">My case.innes is as follows:</span></p>
<p class="MsoNormal"><i><span lang="EN-US">“LuFeO-try2 O-K<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">33<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">1 0<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">528.00<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">300<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">-8.0000 32.0000 0.1000<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">26.00 25.00 # collection semi-angle and convergence semi-angle<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">50 2 # NR NT<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">1.00<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">DETECTOR POSITION<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">0.000 0.000<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">MODUS<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">energy<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">SELECTION RULE<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">n<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">LSELECTION RULE<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">d<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">INITIALIZATION<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">y y<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">y y<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">RELATIVISTIC<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">1<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">ORIENTATION SENSITIVE<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">90.00 0.00 0.00<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">QGRID<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">U<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">END”<o:p></o:p></span></i></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Thanks a lot if there are some suggestions.</span></p>
<p class="MsoNormal"><span lang="EN-US">Best wishes.</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Haozhi Sha</span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p>
</div>
</body>
</html>