<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>Maybe the following list of references and words taken from them
can help:<br>
</p>
<p><a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/">http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/</a><br>
</p>
<p>- What command(s) was used for the calculation (e.g., init_lapw,
run_lapw ..., runsp_lapw [-p] [-so] [-hf] ..., save_lapw)?<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21340.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21340.html</a><br>
</p>
<p>- What version of Wien2k are you using?<br>
</p>
<p>- What RKMAX, k-points?</p>
<p>- What functional?<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21418.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21418.html</a><br>
</p>
<p>- Bad model</p>
<p><a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/faq/rmt.html">http://susi.theochem.tuwien.ac.at/reg_user/faq/rmt.html</a><br>
</p>
<p>- Proper settings of RMTs can be VERY IMPORTANT<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21333.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21333.html</a><br>
</p>
<p>- Have you searched the list for how to handle ghost bands?
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19718.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19718.html</a><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.researchgate.net/publication/296634342_Density_functional_theory_study_of_Li_binding_to_graphene">https://www.researchgate.net/publication/296634342_Density_functional_theory_study_of_Li_binding_to_graphene</a></p>
<p>- As a possible estimate, the minimum bond length for Li-C in
graphene at above link in Table 2 is 1.86 Angstroms.<br>
</p>
<p> <a class="moz-txt-link-freetext" href="https://doi.org/10.1063/5.0032813">https://doi.org/10.1063/5.0032813</a></p>
<p>- Experimental graphene value has C-C bond length of 1.42
Angstroms.</p>
<p>Using G_221_12_1Li_E.struct at [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21420.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21420.html</a>
], the "G_221_12_1Li_E.outputnn" created by the "x nn" step looks
like it has <font color="#0000ff">Li<font color="#000000">-<font
color="#ff8000">C</font></font> 1.39</font> Angstroms and <font
color="#ff00ff">C</font>-<font color="#ff8000">C</font> <font
color="#ff00ff">1.39</font> Angstroms.<br>
</p>
<p> ATOM: 6 EQUIV. 1 <font color="#ff8000">C</font> 6
AT 0.00000 0.50000 0.75000<br>
RMT( 6)=1.31000 AND RMT( 9)=1.31000<br>
SUMS TO 2.62000 LT. NN-DIST= 2.62994<br>
ATOM: 9 <font color="#ff00ff">C</font> 9 AT 0.1667
0.3333 0.7500 IS 2.62994 A.U. <font color="#ff00ff">1.39</font>170
ANG<br>
ATOM: 17 <font color="#0000ff">Li</font>17 AT 0.3333
0.6667 0.7500 IS 2.62994 A.U. <font color="#0000ff">1.39</font>170
ANG 60.00<br>
ATOM: 11 C 11 AT -0.3333 0.3333 0.7500 IS 2.62994 A.U.
1.39170 ANG 120.00 180.00<br>
ATOM: 13 C 13 AT 0.1667 0.8333 0.7500 IS 2.62994 A.U.
1.39170 ANG 120.00 60.00 120.00<br>
ATOM: 4 C 4 AT -0.5000 0.0000 0.7500 IS 4.55519 A.U.
2.41050 ANG<br>
ATOM: 8 C 8 AT -0.5000 0.5000 0.7500 IS 4.55519 A.U.
2.41050 ANG<br>
ATOM: 2 C 2 AT 0.0000 0.0000 0.7500 IS 4.55519 A.U.
2.41050 ANG<br>
ATOM: 8 C 8 AT 0.5000 0.5000 0.7500 IS 4.55519 A.U.
2.41050 ANG<br>
ATOM: 2 C 2 AT 0.0000 1.0000 0.7500 IS 4.55519 A.U.
2.41050 ANG<br>
ATOM: 4 C 4 AT 0.5000 1.0000 0.7500 IS 4.55519 A.U.
2.41050 ANG<br>
Atom 6 equiv 1 C 6 Bond-Valence Sum 5.18 5.40<br>
</p>
<p>Kind Regards,</p>
<p>Gavin<br>
</p>
<div class="moz-cite-prefix">On 10/9/2021 12:42 AM, Laurence Marks
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CANkSMZC+QavZp8TWa90wfdLzsgoPXqCih__4-+5D9kvqFUFbfw@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="auto">Do you remember my recent comments about bad
models?
<div dir="auto"><br>
</div>
<div dir="auto">What are standard values for Li-C bond length,
and what are yours?<br>
<br>
<div data-smartmail="gmail_signature" dir="auto">--<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu"
moz-do-not-send="true">www.numis.northwestern.edu</a><br>
"Research is to see what everybody else has seen, and to
think what<br>
nobody else has thought" Albert Szent-Györgyi</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sat, Oct 9, 2021, 12:45 AM
shamik chakrabarti <<a
href="mailto:shamik15041981@gmail.com"
moz-do-not-send="true" class="moz-txt-link-freetext">shamik15041981@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Dear Wien2k users,
<div><br>
</div>
<div> I have started to simulate the
total energy of a structure (file attached) & obtain
an error at the 2nd cycle as below;</div>
<div><br>
</div>
<div>Error in LAPW2<br>
'LAPW2' - semicore band-ranges too large, ghostbands ?<br
clear="all">
<div><br>
</div>
<div>Any response is eagerly awaited.</div>
<div><br>
</div>
<div>with regards</div>
-- <br>
<div dir="ltr" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik
Chakrabarti</div>
<div style="font-size:small">Research
Fellow </div>
<div style="font-size:small">Department of
Physics</div>
<div style="font-size:small">Indian
Institute of Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CANkSMZC+QavZp8TWa90wfdLzsgoPXqCih__4-+5D9kvqFUFbfw@mail.gmail.com"></blockquote>
</body>
</html>