<div dir="auto">Concerning a), I believe you should ignore the "error" as not relevant (at least that is what I was told).<div dir="auto"><br></div><div dir="auto">For b), I believe the extend potential is an experimental feature, I would not use it.</div><div dir="auto"><br></div><div dir="auto">For c), are you using a core hole (full or patial)? Is your hole spin polarized? You will get a different answer about the "right" physics to use from Peter and I. I believe you should use a spin-polarized 1/2 Slater hole and a background charge, and use runfsm so the spin does not change.</div><div dir="auto"><br></div><div dir="auto">For d), what do you really mean by STEM -- AC with sync'd HAADF, off-zone or averaged scans over 1-10nm? Remember that no dynamical effects are included in the simulations (channeling, ALCHEMI). Probably just average; you are not doing the correct DWA for the high-energy Bloch/channelling states so it will never be right except by luck (unless you are pseudo-kinematical off zone).</div><div dir="auto"><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Sun, Feb 16, 2020, 20:53 Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<p>I'm not an expert on telnes3, but some comments below.<br>
</p>
<p>The WIEN2k 19.1 usersguide [1] on page 202 has:</p>
<p><i>case.vtotal (I). Total crystal potential (can be generated by
lapw0). Read if EXTEND POTENTIAL is used.</i><br>
</p>
<p>From that statement, I suppose it means that after a
spin-polarized calculation (runsp_lapw ...), NR2V needs changed to
R2V in case.in0 [2] followed by executing "x lapw0" to output the
two files case.vtotal (defined as unit 9 to lapw0 in x_lapw) and
case.vtotaldn (written by SRC_lapw0/lapw0.F).</p>
<p>Your error message points to a possible interface code bug
between lapw0 and telnes3 as the program is looking for
case.vtotalup instead of case.vtotal.</p>
<p>A workaround might be to copy case.vtotal to case.vtotalup before
running "x telnes3 -up" while in the case directory (i.e.,
try2-omp in your case) with the command:</p>
<p>cp try2-omp.vtotal try2-omp.vtotalup<br>
</p>
[1]
<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.theochem.tuwien.ac.at_reg-5Fuser_textbooks_usersguide.pdf&d=DwMD-g&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=aqGGMqyg0o1HWvw_KApuE9LP1vm-IKAOdxmpl6T-Cy0&s=VY8qnB8OeT-iBbN9xJ8wvf-u4Qi982LmY188t2mNg1c&e=" target="_blank" rel="noreferrer">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
[2]
<a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg14623.html&d=DwMD-g&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=aqGGMqyg0o1HWvw_KApuE9LP1vm-IKAOdxmpl6T-Cy0&s=SWAXjkggQforkvgiN9LNeMXKrWnmnB2A347sGyyE5Uw&e=" target="_blank" rel="noreferrer">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14623.html</a><br>
<div><br>
</div>
<div>On 1/4/2020 1:09 AM, sha haozhi wrote:<br>
</div>
<blockquote type="cite">
<div>
<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 style="margin-left:18.0pt">
<span lang="EN-US"><span>(a)<span style="font:7.0pt "Times New Roman"">
</span></span></span><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 style="margin-left:18.0pt">
<span lang="EN-US"><span>(b)<span style="font:7.0pt "Times New Roman"">
</span></span></span><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 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<u></u><u></u></span></i></p>
<p style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">Image PC
Routine Line Source
<u></u><u></u></span></i></p>
<p style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 00000000004DCD1B
Unknown Unknown Unknown<u></u><u></u></span></i></p>
<p style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 00000000004FA2E2
Unknown Unknown Unknown<u></u><u></u></span></i></p>
<p style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 0000000000455065
ewp_init_ 291 ewp_init.f<u></u><u></u></span></i></p>
<p style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 00000000004494A8
extend_wien2k_pot 79 extend_wien2k_potential.f<u></u><u></u></span></i></p>
<p style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 000000000041A7FE
insld_ 147 insld.f<u></u><u></u></span></i></p>
<p style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 000000000041758C
hfsd_ 52 hfsd.f<u></u><u></u></span></i></p>
<p style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 000000000040FADA
corewavefunction_ 113 corewavefunction.f<u></u><u></u></span></i></p>
<p style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 0000000000414285
MAIN__ 80 elnes.f<u></u><u></u></span></i></p>
<p style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 0000000000404FA2
Unknown Unknown Unknown<u></u><u></u></span></i></p>
<p style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US"><a href="http://libc-2.17.so" target="_blank" rel="noreferrer">libc-2.17.so</a> 00002B869E9D53D5
__libc_start_main Unknown Unknown<u></u><u></u></span></i></p>
<p style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">telnes3 0000000000404EA9
Unknown Unknown Unknown<u></u><u></u></span></i></p>
<p 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<u></u><u></u></span></i></p>
<p style="margin-left:18.0pt;text-indent:0cm"><i><span lang="EN-US">error: command .../telnes3 uptelnes3.def
failed<u></u><u></u></span></i></p>
<p style="margin-left:18.0pt">
<span lang="EN-US"><span>(c)<span style="font:7.0pt "Times New Roman"">
</span></span></span><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 style="margin-left:18.0pt">
<span lang="EN-US"><span>(d)<span style="font:7.0pt "Times New Roman"">
</span></span></span><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"><u></u> <u></u></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<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">33<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">1 0<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">528.00<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">300<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">-8.0000 32.0000
0.1000<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">26.00 25.00 #
collection semi-angle and convergence semi-angle<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">50 2 #
NR NT<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">1.00<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">DETECTOR POSITION<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">0.000 0.000<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">MODUS<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">energy<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">SELECTION RULE<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">n<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">LSELECTION RULE<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">d<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">INITIALIZATION<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">y y<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">y y<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">RELATIVISTIC<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">1<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">ORIENTATION SENSITIVE<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">90.00 0.00 0.00<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">QGRID<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">U<u></u><u></u></span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">END”<u></u><u></u></span></i></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></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"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Haozhi Sha</span></p>
</div>
</blockquote>
<blockquote type="cite"></blockquote>
</div>
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