<div dir="ltr"><span style="font-size:12.8px">Dear Gavin,</span><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"> case.dmatup & case.dmatdn files have data & hence size greater than 0. Most importantly, when I run x orb -up/-dn...it is running without any error. Only during SCF, x orb -up is showing error as;</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"> Calculating L2NTV_V in /home/wien2k/Desktop/Wien_<wbr>Computations/Shamik/L2NTV_V</div><div style="font-size:12.8px">on kbiswasw2 with PID 352</div><div style="font-size:12.8px">using WIEN2k_13.1 (Release 17/6/2013) in /home/wien2k/Wien2k_5_7_2015/<wbr>WIEN2k</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"> start <span style="white-space:pre-wrap"> </span>(Sun Jul 2 18:03:35 IST 2017) with lapw0 (40/99 to go)</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"> cycle 1 <span style="white-space:pre-wrap"> </span>(Sun Jul 2 18:03:35 IST 2017) <span style="white-space:pre-wrap"> </span>(40/99 to go)</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">> lapw0 <span style="white-space:pre-wrap"> </span>(18:03:35) 135.128u 0.370s 2:18.38 97.9%<span style="white-space:pre-wrap"> </span>0+0k 0+230616io 0pf+0w</div><div style="font-size:12.8px">> orb -up <span style="white-space:pre-wrap"> </span>(18:05:54) 0.010u 0.002s 0:00.01 100.0%<span style="white-space:pre-wrap"> </span>0+0k 0+56io 0pf+0w</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">> stop error</div><div style="font-size:12.8px"><span style="font-size:12.8px">.</span><br></div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">with regards,</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Jul 2, 2017 at 6:50 PM, shamik chakrabarti <span dir="ltr"><<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@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">Dear Gavin,<div><br></div><div> case.dmatup & case.dmatdn files have data & hence size greater than 0. Most importantly, when I run x orb -up/-dn...it is running without any error. Only during SCF, x orb -up is showing error as;</div><div><br></div><div> Calculating L2NTV_V in /home/wien2k/Desktop/Wien_<wbr>Computations/Shamik/L2NTV_V</div><div>on kbiswasw2 with PID 352</div><div>using WIEN2k_13.1 (Release 17/6/2013) in /home/wien2k/Wien2k_5_7_2015/<wbr>WIEN2k</div><div><br></div><div><br></div><div> start <span style="white-space:pre-wrap"> </span>(Sun Jul 2 18:03:35 IST 2017) with lapw0 (40/99 to go)</div><div><br></div><div> cycle 1 <span style="white-space:pre-wrap"> </span>(Sun Jul 2 18:03:35 IST 2017) <span style="white-space:pre-wrap"> </span>(40/99 to go)</div><div><br></div><div>> lapw0 <span style="white-space:pre-wrap"> </span>(18:03:35) 135.128u 0.370s 2:18.38 97.9%<span style="white-space:pre-wrap"> </span>0+0k 0+230616io 0pf+0w</div><div>> orb -up <span style="white-space:pre-wrap"> </span>(18:05:54) 0.010u 0.002s 0:00.01 100.0%<span style="white-space:pre-wrap"> </span>0+0k 0+56io 0pf+0w</div><div><br></div><div>> stop error</div><div><br></div><div>I am sending the struct file also herewith this mail for your consideration.</div><div><br></div><div>with regards,</div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Sun, Jul 2, 2017 at 1:32 AM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
<div text="#000000" bgcolor="#FFFFFF">
<p>I'm not seeing anything that is noticeably problematic with your
case.indmc and case.inorb files. They seem fine.</p>
<p>The "error in vorb" is not informative enough. So you need to
check yourself for further hints of the problem. [
<a class="m_1729217804345735785m_-7922832951562300522moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10490.html" target="_blank">http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>msg10490.html</a>
]<br>
</p>
<p> Usually, there is a forrtl error and traceback message. Or
there might be a warning or error message that happened much
earlier in the calculation.</p>
<p>Another possible cause of the "error in vorb"error might be a
problem with a dmat file. The dmat file(s) have a file size
greater than 0? [
<a class="m_1729217804345735785m_-7922832951562300522moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10492.html" target="_blank">http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>msg10492.html</a>
]</p><div><div class="m_1729217804345735785h5">
<div class="m_1729217804345735785m_-7922832951562300522moz-cite-prefix">On 6/30/2017 12:36 AM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>
<div>
<div>Dear wien2k users,<br>
<br>
</div>
I have tried to run volume optimization
of a 56 atomic system using GGA+U approach. I have applied U
to V (4 atoms) & Ni (8 atoms). However, it is failed to
run indicating "error in vorb" in error file. I am sending
the case.indmc & case.inorb file herewith this mail. Any
response in this regard is eagerly awaited.<br>
</div>
Thanks in advance.<br>
<br>
</div>
with regards,<br clear="all">
<div>
<div>
<div>
<div><br>
-- <br>
<div class="m_1729217804345735785m_-7922832951562300522gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div style="font-size:12.8px">Dr. Shamik
Chakrabarti<br>
Post Doctoral Research Associate</div>
<div style="font-size:12.8px">Dept. of
Condensed Matter Physics and Material
Science</div>
<div style="font-size:12.8px">S N Bose
National Centre for Basic Sciences<br>
Kolkata-700098<br>
INDIA</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div></div></div>
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<br></blockquote></div><span class=""><br><br clear="all"><div><br></div>-- <br><div class="m_1729217804345735785gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div style="font-size:12.8px">Dr. Shamik Chakrabarti<br>Post Doctoral Research Associate</div><div style="font-size:12.8px">Dept. of Condensed Matter Physics and Material Science</div><div style="font-size:12.8px">S N Bose National Centre for Basic Sciences<br>Kolkata-700098<br>INDIA</div></div></div></div></div></div>
</span></div>
</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div style="font-size:12.8px">Dr. Shamik Chakrabarti<br>Post Doctoral Research Associate</div><div style="font-size:12.8px">Dept. of Condensed Matter Physics and Material Science</div><div style="font-size:12.8px">S N Bose National Centre for Basic Sciences<br>Kolkata-700098<br>INDIA</div></div></div></div></div></div>
</div>