<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<p><font face="Times New Roman">I still don't see any information
that can help pinpoint what went wrong. So you have to keep
looking.</font></p>
<p><font face="Times New Roman">You say "x orb -up/-dn...it is
running without any error". If that's true, I don't think you
should be getting that error during the scf unless perhaps you
didn't run those commands on the same files that produced the error.
Are you sure your ran the commands in the same directory of files
from your optimize job that the error is occurring for?</font></p>
<p><font face="Times New Roman">Your dayfile shows that you are
using WIEN2k 13.1. Have you tried the same calculation using
WIEN2k 16.1? There have been fixes made to the orb package
(SRC_orb) [ <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>
]. You can also see that fixes and updates have been made to
the SRC_lapw0 package. This may be important as you can see that
lapw0 comes before orb in your dayfile. If I remember correctly,
there was also a bunch of better checks added to catch and
report errors in the versions that came after 13.1.<br>
</font></p>
<p><font face="Times New Roman">There is also a blank line in
case.inorb after the nsic line and before the U,J list starts
that you could try to remove to see if that fixes the problem or
not, which does not match with the format of case.inorb template
($WIENROOT/SRC_templates/case.inorb).<br>
</font></p>
<div class="moz-cite-prefix">On 7/2/2017 7:21 AM, shamik chakrabarti
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAMqRRNaL9GFLRaDZkZZKnhgYxzGF=UJ8p4SNNqDd44tp7iVqxQ@mail.gmail.com">
<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"
moz-do-not-send="true">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" moz-do-not-send="true">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" moz-do-not-send="true">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" moz-do-not-send="true">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>
<br>
</div>
</div>
______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at"
target="_blank" moz-do-not-send="true">Wien@zeus.theochem.tuwien.ac.a<wbr>t</a><br>
<a
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
rel="noreferrer" target="_blank"
moz-do-not-send="true">http://zeus.theochem.tuwien.ac<wbr>.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a
href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html"
rel="noreferrer" target="_blank"
moz-do-not-send="true">http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>index.html</a><br>
<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>
</blockquote>
</body>
</html>