<html><head></head><body><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 dir="ltr" id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_6268"><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_5802"><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_5803"><span id="yiv0337370544yui_3_16_0_ym19_1_1499878307665_5772"><br clear="none"></span></div> <div class="yiv0337370544qtdSeparateBR"><br clear="none"><br clear="none"></div></div></div></div><div class=".yiv0337370544yahoo_quoted"> <div style="font-family:times new roman, new york, times, serif;font-size:16px;"> <div style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"> <div class="qtdSeparateBR"><br><br></div><div class="yiv0337370544yqt9097691925" id="yiv0337370544yqtfd01705"><div dir="ltr"><font size="2" face="Arial"> On Sunday, July 9, 2017 10:10 AM, Gavin Abo <gsabo@crimson.ua.edu> wrote:<br clear="none"></font></div> <br clear="none"><br clear="none"> <div class="yiv0337370544y_msg_container"><div id="yiv0337370544"><div>
<div>You should be able to use "x optic -so [-up]" without "-c",
because the x script part of the command should automatically
detect and add it if it is needed [1]. If you are interested in
the details of how that is done, I think it is lines 377 to 381 in
the x_lapw script file of WIEN2k 17.1.</div>
<div>Also, there should be no difference between "opticc" and "optic
-c".</div>
<div>As seen on line 139 in x_lapw, "-c" sets "cmplx = c".<br clear="none">
</div>
<div>set cmplx = c<br clear="none">
</div>
<div> On lines 422 to 423, "opticc" also sets "cmplx = c":<br clear="none">
</div>
<div>else if ($command == opticc) then<br clear="none">
set cmplx = c</div>
<div>So both "opticc" and "optic -c" will run the executable "opticc"
as seen by lines 1027 to 1028:<br clear="none">
</div>
<div>case optic:<br clear="none">
set exe = $command$cmplx$para<br clear="none">
</div>
<div>as $command = optic and $cmplx = c such that $command$cmplx =
opticc.<br clear="none">
</div>
<div>[1]
<a rel="nofollow" shape="rect" class="yiv0337370544moz-txt-link-freetext yiv0337370544removed-link" href="">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12330.html</a><br clear="none">
</div>
<div class="yiv0337370544yqt2614563459" id="yiv0337370544yqtfd50009"><div class="yiv0337370544moz-cite-prefix">On 7/9/2017 9:15 AM, Dr. K. C. Bhamu
wrote:<br clear="none">
</div>
<blockquote type="cite">
<div dir="ltr">A correction on "opticc":
<div><br clear="none">
<div><br clear="none">
</div>
<div>On the page number 176 of UG it is mentioned that: "In
systems without inversion symmetry, the complex version
opticc must be executed."</div>
<div><br clear="none">
</div>
<div>On the page number 177 under the section 8.17.1, we see </div>
<div>run optic: x opticc -so [-up]. So what have followed by
Chami was okay.<br clear="none">
</div>
<div><br clear="none">
</div>
<div>But, in many threads on the mailing list it is mentioned
that for the complex system we do not need to add "-c: and
recent versions of the Wien2k will take care of it. Also,
when we run init_lapw for a simple case and a complex case,
we see for "x dstart" that for simple systems wien2k
consider only "x dstart" and for complex cases it includes
"x dstart -c".</div>
<div><br clear="none">
</div>
<div><br clear="none">
</div>
<div>Could you please tell me what is the difference between
"opticc" and "optic -c". Do we really need to add "-c" with
optic or the latest version of Wien2k will automatically
take care about "-c" switch?</div>
<div><br clear="none">
</div>
<div>Regards</div>
<div>Bhamu</div>
<div> </div>
</div>
</div>
<div class="yiv0337370544gmail_extra"><br clear="all">
<div>
<div class="yiv0337370544gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr"><span style="color:rgb(0,0,0);"><br clear="none">
------------------------------------------------<br clear="none">
Dr. K. C. Bhamu<br clear="none">
(UGC-Dr. D. S. Kothari Postdoc Fellow)<br clear="none">
Department of Physics<br clear="none">
Goa University, Goa-403 206<br clear="none">
India<br clear="none">
Mob. No. +91-9975238952</span></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br clear="none">
<div class="yiv0337370544gmail_quote">On Sun, Jul 9, 2017 at 8:24 PM, Gavin
Abo <span dir="ltr"><<a rel="nofollow" shape="rect" class="yiv0337370544removed-link" href="">gsabo@crimson.ua.edu</a>></span>
wrote:<br clear="none">
<blockquote class="yiv0337370544gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div> <br clear="none">
<blockquote type="cite">
<div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:16px;">
<div dir="ltr" id="yiv0337370544m_-3177126039004288089yui_3_16_0_ym19_1_1499541268055_80632">But
now when "x opticc -so -orb -up " it keep crashing.
I do not have case.vectorsoup file really. How I
create it.?</div>
<div dir="ltr" id="yiv0337370544m_-3177126039004288089yui_3_16_0_ym19_1_1499541268055_80633"><br id="yiv0337370544m_-3177126039004288089yui_3_16_0_ym19_1_1499541268055_80634" clear="none">
</div>
<div dir="ltr" id="yiv0337370544m_-3177126039004288089yui_3_16_0_ym19_1_1499541268055_80635">ERROR:</div>
<div dir="ltr" id="yiv0337370544m_-3177126039004288089yui_3_16_0_ym19_1_1499541268055_80636"><br id="yiv0337370544m_-3177126039004288089yui_3_16_0_ym19_1_1499541268055_80637" clear="none">
</div>
<div dir="ltr" id="yiv0337370544m_-3177126039004288089yui_3_16_0_ym19_1_1499541268055_80638">'OPTIC'
- can't open unit: 10
<br id="yiv0337370544m_-3177126039004288089yui_3_16_0_ym19_1_1499541268055_80639" clear="none">
'OPTIC' - filename: /scratch/10820461.yak.local/ SCFsp-U-SO.vectorsoup
<br id="yiv0337370544m_-3177126039004288089yui_3_16_0_ym19_1_1499541268055_80640" clear="none">
'OPTIC' - status: OLD form: UNFORMATTED<br id="yiv0337370544m_-3177126039004288089yui_3_16_0_ym19_1_1499541268055_80641" clear="none">
</div>
</div>
</blockquote>
<br clear="none">
In "Table 4.3: Input and output files of main programs in
an SCF cycle" on page 36 of the WIEN2k 17.1 usersguide [1]
under the generates column for LAPWSO, you should see
"case.vectorso" for the non-spin polarized case. From
that, it could be inferred that "case.vectorsoup" is
expected to be created by it for the spin-polarized case.<br clear="none">
<br clear="none">
So, it should have been created when you did "x lapwso
-up".<br clear="none">
<br clear="none">
You might check SCRATCH in your .bashrc:<br clear="none">
<br clear="none">
username@computername:~/ wiendata/test$ grep "export
SCRATCH" ~/.bashrc<br clear="none">
export SCRATCH=./ <- This is likely set to
"/scratch/10820461.yak.local/" in your system instead of
"./".<br clear="none">
<br clear="none">
Sometimes the SCRATCH may need to be set to "./" for some
programs to work correctly [2].<br clear="none">
<br clear="none">
Then, check the uplapwso.def to see the path where it
should have been created:<br clear="none">
<br clear="none">
username@computername:~/ wiendata/test$ grep
vectorsoup uplapwso.def<br clear="none">
42,'./test.vectorsoup', 'unknown','unformatted',9000
<- Did it create the file at a location that is
different then "/scratch/10820461.yak.local/ SCFsp-U-SO.vectorsoup"?<br clear="none">
<br clear="none">
Check that the file exists and has a non-zero size:<br clear="none">
<br clear="none">
username@computername:~/ wiendata/test$ ls -l
./test.vectorsoup<br clear="none">
-rw-rw-r-- 1 username username 74266 Jul 9 07:38
./test.vectorsoup<br clear="none">
<br clear="none">
[1] <a rel="nofollow" shape="rect" class="yiv0337370544m_-3177126039004288089moz-txt-link-freetext yiv0337370544removed-link" href="">http://susi.theochem.tuwien. ac.at/reg_user/textbooks/ usersguide.pdf</a><br clear="none">
[2]
<a rel="nofollow" shape="rect" class="yiv0337370544m_-3177126039004288089moz-txt-link-freetext yiv0337370544removed-link" href="">http://www.mail-archive.com/ wien@zeus.theochem.tuwien.ac. at/msg08044.html</a>
;
<a rel="nofollow" shape="rect" class="yiv0337370544m_-3177126039004288089moz-txt-link-freetext yiv0337370544removed-link" href="">http://www.mail-archive.com/ wien@zeus.theochem.tuwien.ac. at/msg08892.html</a><br clear="none">
</div>
</blockquote>
</div>
</div>
</blockquote>
</div></div></div><div class="yiv0337370544yqt2614563459" id="yiv0337370544yqtfd32520">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a rel="nofollow" shape="rect" class="yiv0337370544removed-link" href="">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a rel="nofollow" shape="rect" class="yiv0337370544removed-link" href="">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a rel="nofollow" shape="rect" class="yiv0337370544removed-link" href="">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div><br clear="none"><br clear="none"></div> </div></div><div class="yiv0337370544yqt9097691925" id="yiv0337370544yqtfd44318"> </div></div><div class="yiv0337370544yqt9097691925" id="yiv0337370544yqtfd44230"> </div></div></div></body></html>