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<font face="Times New Roman">Regarding the empty case.vectorsoup,
probably it was created when lapwso started, but it likely failed
while running before any data could be written to it. However, I
doubt anyone can be of further help. The case.dayfile, standard
input/output file(s), *.error, and/or other output files are
typically needed to locate the cause.<br>
</font><br>
<font face="Times New Roman">My guess is that you submit your job
script in the terminal with [1,2]:<br>
<br>
</font><font face="Times New Roman">qsub pbs.job<br>
<br>
Unless you are using a script for the w2web interface [3].<br>
<br>
</font><font face="Times New Roman">For example, pbs.job at<br>
<br>
</font><font face="Times New Roman"><a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html">http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html</a></font><br>
<font face="Times New Roman"><br>
has in it:<br>
</font><br>
<font face="Times New Roman">#define here your WIEN2k command<br>
<br>
run_lapw -p -i 40 -fc 1. -I<br>
</font><br>
<font face="Times New Roman">Yes, you should be able to run more the
one WIEN2k command in it. I don't have a system with qsub to test
it, but for example, changing those lines to the following might
work:</font><br>
<br>
<font face="Times New Roman">#define here your WIEN2k command<br>
<br>
</font><font face="Times New Roman">init_lapw -b -sp</font><br>
<font face="Times New Roman">initso_lapw < initso_input_file</font><br>
<font face="Times New Roman">runsp_lapw -so -orb -ec 0.0001 -cc
0.001</font><br>
<font face="Times New Roman">x kgen -so < kgenso_input_file</font><br>
<font face="Times New Roman">x lapw1 -up</font><br>
<font face="Times New Roman">x lapw1 -dn</font><br>
<font face="Times New Roman">x lapwso -up</font><br>
<font face="Times New Roman">x lapw2 -so -fermi -up</font><br>
<font face="Times New Roman">x lapw2 -so -fermi -dn</font><br>
<font face="Times New Roman">x lcore -up</font><br>
<font face="Times New Roman">x lcore -dn</font><br>
# Can keep adding additional commands here<br>
<br>
As seen above, you may need to use "<" to get input from a file
instead of the keyboard [4,5].<br>
<br>
In addition, the optic steps in your email appear to be for a serial
calculation. However, the "-p" in your runsp_lapw indicates you did
a parallel calculation for the scf, which may be why your
calculation does not work.<br>
<br>
I think you need to check if a program needs the -p option by
running:<br>
<br>
x -h program<br>
<br>
or check the WIEN2k usersguide (UG).<br>
<br>
For example, in the WIEN2k 17.1 UG [6] in section 8.11.1 on page
165, it shows that kram does not take a -p option.<br>
<br>
I cannot recall for sure, but it might be that the optic programs
were not parallelized. I think join_vectorfiles might be needed
because of that. Refer to the WIEN2k UG (page 207 section 9.17).<br>
<font face="Times New Roman"></font><br>
<font face="Times New Roman">[1] </font><font face="Times New
Roman"><a class="moz-txt-link-freetext" href="http://www.hpc.lsu.edu/docs/guides/software.php?software=wien2k">http://www.hpc.lsu.edu/docs/guides/software.php?software=wien2k</a></font><br>
<font face="Times New Roman">[2]
<a class="moz-txt-link-freetext" href="https://docs.loni.org/wiki/WIEN2K_on_LONI_x86_Clusters">https://docs.loni.org/wiki/WIEN2K_on_LONI_x86_Clusters</a><br>
[3]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01658.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01658.html</a><br>
[4]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14196.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14196.html</a><br>
[5] <a class="moz-txt-link-freetext" href="http://linuxcommand.org/lc3_lts0070.php">http://linuxcommand.org/lc3_lts0070.php</a><br>
[6]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
<br>
</font>
<div class="moz-cite-prefix">On 7/13/2017 11:25 AM, shaymlal
dayananda wrote:<br>
</div>
<blockquote type="cite"
cite="mid:328058151.5480031.1499966715345@mail.yahoo.com">
<div style="color:#000; background-color:#fff; font-family:times
new roman, new york, times, serif;font-size:16px">
<div id="yui_3_16_0_ym19_1_1499959546604_8368" dir="ltr"><span>Dear
Dr. Abo</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_8385"><span><br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_8412"><span
id="yui_3_16_0_ym19_1_1499959546604_8411">Thank you for your
advises. <br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_13430"><span
id="yui_3_16_0_ym19_1_1499959546604_8411">If I summarize the
problem so far; I was trying to finish OPTIC for a system
with sp,Hubbard-U and SO<br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_8456"><span
id="yui_3_16_0_ym19_1_1499959546604_8411"><br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_13393"><span
id="yui_3_16_0_ym19_1_1499959546604_14015">01. I had
finished SCF with sp/U/SO. and continued OPTIC. When I run
"opticc </span> -so -orb -up" , I got <span
id="yui_3_16_0_ym19_1_1499959546604_14373">case.vectorsoup
error </span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_8896"><span
id="yui_3_16_0_ym19_1_1499959546604_9264">When I first get
case.vectorsoup error in [</span><span
id="yui_3_16_0_ym19_1_1499959546604_10084"><span
id="yui_3_16_0_ym19_1_1499959546604_10085"><a
rel="noreferrer" shape="rect" target="_blank"
id="yui_3_16_0_ym19_1_1499959546604_10086" href=""
moz-do-not-send="true">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16062.html
</a></span></span><span
id="yui_3_16_0_ym19_1_1499959546604_10513">] , I didn't have
</span><span id="yui_3_16_0_ym19_1_1499959546604_10515">set </span><span
id="yui_3_16_0_ym19_1_1499959546604_10088">anything for
"export SCRACH" in my bashrc or in job scripts. <br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_11721">With
this the error was<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_12161">ERROR:
</div>
<pre id="yui_3_16_0_ym19_1_1499959546604_12128">'OPTIC' - can't open unit: 10
'OPTIC' - filename: /scratch/10820461.yak.local/SCFsp-U-SO.vectorsoup
'OPTIC' - status: OLD form: UNFORMATTED</pre>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_12120"><span
id="yui_3_16_0_ym19_1_1499959546604_10088">02<br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_10578"><span
id="yui_3_16_0_ym19_1_1499959546604_10088">After your advice
to set export SCRATCH=./ , we added export
SCRACH=$PBS_O_WORKDIR in job scripts instead of putting it
bashrc. And I tried a test case.</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_12562"><span
id="yui_3_16_0_ym19_1_1499959546604_14918">Now I have empty
case.vectorsoup and case.vectorsodn files after completion
of SCF with Hubbard-U and SO. With this I have </span><span
id="yui_3_16_0_ym19_1_1499959546604_14919">/global/scratch/WIEN2k/NiO-14/NiO-14.vectorsoup</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_15042"><span
id="yui_3_16_0_ym19_1_1499959546604_14919"><br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_15164"><span
id="yui_3_16_0_ym19_1_1499959546604_14919">With this I
didn't continue with OPTIC because the files are empty and
it will end up with error. I wanted to make it correct
before checking for OPTIC<br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_14994"><span
id="yui_3_16_0_ym19_1_1499959546604_14919">I checked
xxxxxx.yak.local . It always change, when I submit jobs.
(ex. If I finish SCF and then submit for SO, it changes)</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_15328"><span
id="yui_3_16_0_ym19_1_1499959546604_14919"><br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_15329"><span
id="yui_3_16_0_ym19_1_1499959546604_14919">Thus, as you
said, may be it is better to change to 17.1 version.
Actually I feel tired going back and forth with all these
troubles I had up to now. <br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_15820"><span
id="yui_3_16_0_ym19_1_1499959546604_14919"><br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_15951"><span
id="yui_3_16_0_ym19_1_1499959546604_14919">However, I would
like to know if I want to try everything is a single job,
Can I run all the commands below in a single script without
going through interface. ( I mean just submitting it through
terminal)<br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_16276"><span
id="yui_3_16_0_ym19_1_1499959546604_14919"><br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_16327"><span
id="yui_3_16_0_ym19_1_1499959546604_14919">runsp_lapw -p
-so -dm -orb -ec 0.0001 -cc 0.001<br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_16720"><span
id="yui_3_16_0_ym19_1_1499959546604_14919">x kgen -so </span><br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_17488">x
lapw1 -up<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_17489"> x
lapw1 -dn</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_17972">x
lapwso -up<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_17544">x
lapw2 -so -fermi -up<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_17542">x
lapw2 -so -fermi -dn<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_17974">x
lcore -up<br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_17543">x
lcore -dnx lapw1 -up <br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_17975">etc</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_18032"><br>
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499959546604_18033">Thank
you very much</div>
<div dir="ltr">Chami<br>
</div>
</div>
</blockquote>
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