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<p>There can be differences between the new and old scheme of
setrmt_lapw. To see what the differences are, try running
setrmt_lapw for both the new and old scheme, then compare what the
differences are. For example, like in the post:<br>
</p>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08899.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08899.html</a><br>
<br>
According to the WIEN2k updates webpage [
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a> ] under SRC of
VERSION_12.1: 22.7.2012 for setrmt_lapw, it mentions that the new
scheme has more element-specific RMT-settings and larger differences
between atoms than the old scheme.<br>
<br>
<div class="moz-cite-prefix">On 4/10/2018 6:01 AM, Ashwani Kumar
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAGKDLM4yxw1KkyDB2baUWBuPswJPPUxzbSXYiRR_7Fo0-E1KFA@mail.gmail.com">
<div dir="ltr">I browsed through subscribers list for solution of
the "L2-main-qtl-B-error". Found threads on
"L2-main-qtl-B-error". Atleast i understood there is problem
with the RMTs/L-value but how to correct the same i am still not
sure. Then "new scheme" used for lapw initialization and then
SCF executed successfully without any error. Is there any
difference between new scheme and old scheme of init_lapw. ?. <br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Fri, Apr 6, 2018 at 9:13 PM, Ashwani
Kumar <span dir="ltr"><<a
href="mailto:ashwani.ism@gmail.com" target="_blank"
moz-do-not-send="true">ashwani.ism@gmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div>
<div>
<div>Hi, <br>
</div>
Aimed to calculate EFG of Hafnia (monoclinic). Got
error message "L2-main-QTL-B-Error". Please find the
screenshots of Case.in1 file for convenience. <br>
<br>
</div>
thanks<br>
</div>
A. Kumar<br>
</div>
</blockquote>
</div>
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</blockquote>
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