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"x lapwso -up" creates uplapwso.def with WIEN2k 17.1. If your using
WIEN2k 14.1 as mentioned at<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16027.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16027.html</a><br>
<br>
it seems that version creates lapwso.def instead.<br>
<br>
Using "./" is not a requirement, I just suggested trying it. That
is because if I recall correctly, there were many reports in the
mailing list of users having frequent success using "./", but more
failures when using something else.<br>
<br>
Your post below seems to be a mix of unorganized information<span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160">.<br>
<br>
In the error message you previously reported [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16062.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16062.html</a>
], there was:<br>
<br>
/scratch/10820461.yak.local/SCFsp-U-SO.vectorsoup<br>
<br>
It sounds like this is a result of </span></span><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5771">"export
SCRATCH=$PBS_O_WORKDIR" in your job script.<br>
<br>
</span>The </span></span><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772">lapwso.def
should have the same path above, such that a non-empty </span></span></span><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160">SCFsp-U-SO.vectorsoup
should exist in </span></span></span></span></span><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160">/scratch/10820461.yak.local/
if it was generated by lapwso without any errors</span></span></span></span>.
<br>
<br>
However, the </span></span></span><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772">lapwso.def</span></span></span>
in your post below has instead:<br>
<br>
</span></span></span><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772">/global/scratch/WIEN2k/NiO-14/NiO-14.vectorsoup</span><br>
<br>
My guess is this is a result of <span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5771">"export
SCRATCH=./" in your job script. It sounds like this may have
resolved the previous "can't open unit" error with
SCFsp-U-SO.vectorsoup. However, you say that the </span></span></span><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5771"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5253">case.vectorsoup
and case.vectorsodn files now in your working directory are
empty. This sounds like some other error has occurred in
the running of "x lapwso -up". Did you check the *.error
files again to see if a new error appeared?<br>
<br>
The error when using </span>$PBS_O_WORKDIR, did you check
what $PBS_O_WORKDIR is (perhaps using echo or a similar
technique) each time you run a job script? Is it static and
always the same or does it</span></span></span><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5771"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160">
change every time you run a new job </span></span></span></span></span><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5771"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5771">(e.g., the </span></span></span><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5771"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160">10820461 in "</span></span></span></span></span><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5771"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160">10820461.yak.local</span></span>"
stay the same or change to something else like
say "</span></span></span></span></span></span></span></span></span></span><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5771"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5771"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5771"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5771"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160">10820465</span></span></span></span></span></span></span></span></span></span></span></span>")</span></span></span></span></span>?
If it is static, you should be able to run separate job
scripts for the scf and optic. However, if it is
dynamically set, I expect that both the scf cycles and
optic would need to happen in the same job script. If the
path changed for each new job and you ran scf and optic
calculation separately, this might possibly be what caused
the error. <br>
<br>
The updates page on the WIEN2k website [ </span></span></span></span></span><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5771"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5771"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><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></span></span></span></span></span>
] under VERSION_17.1: 30.6.2017 has:<br>
<br>
SRC_optic: opmain.f (SO calculations are labeled "SO" in
case.symmat/mat_diag files to fix normalization) <br>
<br>
So </span></span></span></span></span><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5771"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5771"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160">with the optic SO
calculation that you trying to do</span></span></span></span></span>
[
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16062.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16062.html</a>
], this seems to indicate that the older WIEN2k versions
(like 14.1) may have a normalization issue. Therefore, it
is up to you if want to take on the risk and challenges
yourself of using an old version instead of using 17.1. I
mentioned before about some of the headaches of trying to
maintain an old version of the code by yourself [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11071.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11071.html</a>
].<br>
</span></span></span></span></span><br>
<div class="moz-cite-prefix">On 7/12/2017 11:10 AM, shaymlal
dayananda wrote:<br>
</div>
<blockquote type="cite"
cite="mid:815025231.4545762.1499879446398@mail.yahoo.com">
<div style="color:#000; background-color:#fff; font-family:times
new roman, new york, times, serif;font-size:16px">
<div id="yiv0337370544">
<div id="yui_3_16_0_ym19_1_1499879559172_2669">
<div
style="color:#000;background-color:#fff;font-family:times
new roman, new york, times, serif;font-size:16px;"
id="yui_3_16_0_ym19_1_1499879559172_2668">
<div dir="ltr"
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5255"><span>Dear
Dr. Abo And Dr. Bhamu</span></div>
<div dir="ltr"
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5254"><span><br
clear="none">
</span></div>
<div dir="ltr"
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5223"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5253">Thank
you very much for your comments and advices. I was
trying to follow your instructions and waited to see
their results before to reply.</span></div>
<div dir="ltr"
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5306"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5253"><br
clear="none">
</span></div>
<div dir="ltr"
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5419"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5253">After
some efforts i could get case.vectorsoup,
case.vectorsodn files are now in my working directory.
But still they are empty. <br clear="none">
</span></div>
<div dir="ltr"
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5448"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5253"><br
clear="none">
</span></div>
<div dir="ltr"
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5449"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5771">I
am using remote computers and thus I do not have much
freedom to do my own. Our supporter in the
supercomputers adviced me not to add "export
SCRATCH=./" as (according to him) it send the files to
logging nodes. Instead he added "export
SCRATCH=$PBS_O_WORKDIR" in my jobscript. This created
the empty </span><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772">case.vectorsoup,
case.vectorsodn in the working directory.<br
clear="none">
</span></div>
<div dir="ltr"
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6265"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><br
clear="none">
</span></div>
<div dir="ltr"
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6051">
<div id="yui_3_16_0_ym19_1_1499879559172_2759"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6159">Could
you please tell me ; Is the requirement of </span><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6160">"export
SCRATCH=./" </span>only to get those files to
working directory or does it has any issue with
those generated files. ??</span></div>
<div id="yui_3_16_0_ym19_1_1499879559172_3620"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772">Further
I do not see uplapwso.def in the directory!!<br>
</span></div>
<div id="yui_3_16_0_ym19_1_1499879559172_2754"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><br>
</span></div>
<div id="yui_3_16_0_ym19_1_1499879559172_2784"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772">Part
of lapwso.def is below. <br>
</span></div>
<div id="yui_3_16_0_ym19_1_1499879559172_3142"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><br>
</span></div>
<div id="yui_3_16_0_ym19_1_1499879559172_3143"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><br>
</span></div>
<div id="yui_3_16_0_ym19_1_1499879559172_3072" dir="ltr"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772">4
,'NiO-14.in1', 'old', 'formatted',0 <br
id="yui_3_16_0_ym19_1_1499879559172_3103">
5 ,'NiO-14.inso', 'old', 'formatted',0<br
id="yui_3_16_0_ym19_1_1499879559172_3104">
6 ,'NiO-14.outputso', 'unknown','formatted',0<br
id="yui_3_16_0_ym19_1_1499879559172_3105">
8 ,'NiO-14.scfso', 'unknown','formatted',0<br
id="yui_3_16_0_ym19_1_1499879559172_3106">
9
,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectordn',
'old', 'unformatted',9000<br
id="yui_3_16_0_ym19_1_1499879559172_3107">
10
,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorup',
'unknown', 'unformatted',9000<br
id="yui_3_16_0_ym19_1_1499879559172_3108">
18,'NiO-14.vspdn', 'old','formatted',0<br
id="yui_3_16_0_ym19_1_1499879559172_3109">
19,'NiO-14.vspup', 'unknown','formatted',0<br
id="yui_3_16_0_ym19_1_1499879559172_3110">
20 ,'NiO-14.struct', 'old', 'formatted',0<br
id="yui_3_16_0_ym19_1_1499879559172_3111">
22,'NiO-14.vnsdn', 'old','formatted',0<br
id="yui_3_16_0_ym19_1_1499879559172_3112">
23,'NiO-14.vnsup', 'unknown','formatted',0<br
id="yui_3_16_0_ym19_1_1499879559172_3113">
41,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorsodn',
'unknown','unformatted',9000<br
id="yui_3_16_0_ym19_1_1499879559172_3114">
42,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorsoup',
'unknown','unformatted',9000<br
id="yui_3_16_0_ym19_1_1499879559172_3115">
44,'NiO-14.vect1', 'unknown','unformatted',9000<br
id="yui_3_16_0_ym19_1_1499879559172_3116">
45,'NiO-14.normsodn', 'unknown','formatted',0<br
id="yui_3_16_0_ym19_1_1499879559172_3117">
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499879559172_3693"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><br>
</span></div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499879559172_3692"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772">Thank you in
advance.</span></div>
<div dir="ltr"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><br>
</span></div>
<div dir="ltr"><span
id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772">Chami<br>
</span></div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</body>
</html>