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<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 class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14623.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14623.html</a><br>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 1/4/2020 1:09 AM, sha haozhi wrote:<br>
</div>
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<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>
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