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<p>First, the WIEN2k updates page says the 17.1 contains some bug
fixes to repair some severe issues found in previous versions like
16.1 [ <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> ]. So
you may want to consider using 17.1 and also apply the fixes to it
found in the mailing list archive [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17267.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17267.html</a>
].<br>
</p>
<p>Finally, the NN Error should be due to a nearest neighbor
distance problem as Sandeep mentioned with the Gd2Cu2In_vol_
-10.0.struct file. The atomic positions or lattice parameters
(constants and/or angles) could be wrong, the RMT of atoms might
need reduced (using the setrmt program), or the -10% change might
be too much distortion for the structure such that you may need to
use a smaller percent change (during "x optimize").</p>
<p>What % reduction did you use for setrmt during init_lapw
(terminal) [or using "set automatically RMT and continue editing"
during StructGen (w2web)]:<br>
</p>
<p>username@computername:~/wiendata/case$ init_lapw<br>
next is setrmt <br>
Automatic determination of RMTs. Please specify the desired RMT
reduction <br>
compared to almost touching spheres.<br>
Typically, for a single calculation just hit enter, for force
minimization<br>
use 1-5; for <font color="#ff0000">volume effects you may need
even larger reductions</font>.<br>
<br>
Enter reduction in %<br>
</p>
<br>
<div class="moz-cite-prefix">On 5/11/2018 9:46 PM, Arvind Kumar
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CA+CaqC67q2aiaQcWNkXKK8EALkBvUm+Cf=9RfwQycniX_2Op1Q@mail.gmail.com">
<div dir="ltr">
<span
style="font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px;background-color:rgb(255,255,255);float:none;display:inline">Dear
Prof. Blaha and Wien2k users,</span><span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"> </span>
<div
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">
I am trying to run volume optimization
calculation on Gd2Cu2In and other related compounds but it
shows error during run scf</div>
<div
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><br>
</div>
<div
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>ERROR
status in Gd2Cu2In_vol_ -10.0</b></div>
<div
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>>
stop error <br clear="all">
</b>
<div><b><br>
</b></div>
<div><b>NN Error</b></div>
<div><b>LAPW0 END</b></div>
<div><b>hup: Command not found</b></div>
<div><br>
</div>
<div><br>
</div>
<div>I am running these calculation by Wien2k 16.1 version
compiled in HP laptop having 8GB RAM and 1 TB harddisk with
mkl library with ifort+ icc compiler.</div>
<div><br>
</div>
<div><br>
</div>
<div>thanks & regards, </div>
<div><br>
</div>
<div>Dr. Arvind Kumar</div>
<div class="gmail-yj6qo gmail-ajU"
style="outline:none;padding:10px 0px;width:22px;margin:2px
0px 0px">
<div id="gmail-:1gr" class="gmail-ajR" tabindex="0"
style="background-color:rgb(241,241,241);border:1px solid
rgb(221,221,221);clear:both;line-height:6px;outline:none;width:20px"><img
class="gmail-ajT"
src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif"
style="background:
url("//ssl.gstatic.com/ui/v1/icons/mail/ellipsis.png")
no-repeat; height: 8px; opacity: 0.3; width: 20px;"
moz-do-not-send="true"></div>
</div>
</div>
<br clear="all">
<div><br>
</div>
-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">Dr. Arvind Kumar
<div>Assistant Professor</div>
<div>Department of Physics</div>
<div>Atma Ram Sanatan Dharma College</div>
<div>(University of Delhi)</div>
<div>Dhaula Kuan, New Delhi-110021</div>
</div>
</div>
</div>
</blockquote>
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