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<p>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.</p>
<p>Also, there should be no difference between "opticc" and "optic
-c".</p>
<p>As seen on line 139 in x_lapw, "-c" sets "cmplx = c".<br>
</p>
<p>set cmplx = c<br>
</p>
<p> On lines 422 to 423, "opticc" also sets "cmplx = c":<br>
</p>
<p>else if ($command == opticc) then<br>
set cmplx = c</p>
<p>So both "opticc" and "optic -c" will run the executable "opticc"
as seen by lines 1027 to 1028:<br>
</p>
<p>case optic:<br>
set exe = $command$cmplx$para<br>
</p>
<p>as $command = optic and $cmplx = c such that $command$cmplx =
opticc.<br>
</p>
<p>[1]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12330.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12330.html</a><br>
</p>
<div class="moz-cite-prefix">On 7/9/2017 9:15 AM, Dr. K. C. Bhamu
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAJYci+SupAtdgH4f8ZUUuzYM5L4LMwW8T=m9y6R_=q5DGNepmg@mail.gmail.com">
<div dir="ltr">A correction on "opticc":
<div><br>
<div><br>
</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>
</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>
</div>
<div><br>
</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>
</div>
<div><br>
</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>
</div>
<div>Regards</div>
<div>Bhamu</div>
<div> </div>
</div>
</div>
<div class="gmail_extra"><br clear="all">
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<div class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
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<div dir="ltr">
<div>
<div dir="ltr"><span
style="color:rgb(0,0,0)"><br>
------------------------------------------------<br>
Dr. K. C. Bhamu<br>
(UGC-Dr. D. S. Kothari Postdoc Fellow)<br>
Department of Physics<br>
Goa University, Goa-403 206<br>
India<br>
Mob. No. +91-9975238952</span></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<div class="gmail_quote">On Sun, Jul 9, 2017 at 8:24 PM, 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>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF"> <br>
<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="m_-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="m_-3177126039004288089yui_3_16_0_ym19_1_1499541268055_80633"><br
id="m_-3177126039004288089yui_3_16_0_ym19_1_1499541268055_80634">
</div>
<div dir="ltr"
id="m_-3177126039004288089yui_3_16_0_ym19_1_1499541268055_80635">ERROR:</div>
<div dir="ltr"
id="m_-3177126039004288089yui_3_16_0_ym19_1_1499541268055_80636"><br
id="m_-3177126039004288089yui_3_16_0_ym19_1_1499541268055_80637">
</div>
<div dir="ltr"
id="m_-3177126039004288089yui_3_16_0_ym19_1_1499541268055_80638">'OPTIC'
- can't open unit: 10 <wbr>
<br
id="m_-3177126039004288089yui_3_16_0_ym19_1_1499541268055_80639">
'OPTIC' - filename: /scratch/10820461.yak.local/<wbr>SCFsp-U-SO.vectorsoup
<br
id="m_-3177126039004288089yui_3_16_0_ym19_1_1499541268055_80640">
'OPTIC' - status: OLD form: UNFORMATTED<br
id="m_-3177126039004288089yui_3_16_0_ym19_1_1499541268055_80641">
</div>
</div>
</blockquote>
<br>
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>
<br>
So, it should have been created when you did "x lapwso
-up".<br>
<br>
You might check SCRATCH in your .bashrc:<br>
<br>
username@computername:~/<wbr>wiendata/test$ grep "export
SCRATCH" ~/.bashrc<br>
export SCRATCH=./ <- This is likely set to
"/scratch/10820461.yak.local/" in your system instead of
"./".<br>
<br>
Sometimes the SCRATCH may need to be set to "./" for some
programs to work correctly [2].<br>
<br>
Then, check the uplapwso.def to see the path where it
should have been created:<br>
<br>
username@computername:~/<wbr>wiendata/test$ grep
vectorsoup uplapwso.def<br>
42,'./test.vectorsoup', 'unknown','unformatted',9000
<- Did it create the file at a location that is
different then "/scratch/10820461.yak.local/<wbr>SCFsp-U-SO.vectorsoup"?<br>
<br>
Check that the file exists and has a non-zero size:<br>
<br>
username@computername:~/<wbr>wiendata/test$ ls -l
./test.vectorsoup<br>
-rw-rw-r-- 1 username username 74266 Jul 9 07:38
./test.vectorsoup<br>
<br>
[1] <a
class="m_-3177126039004288089moz-txt-link-freetext"
href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf"
target="_blank" moz-do-not-send="true">http://susi.theochem.tuwien.<wbr>ac.at/reg_user/textbooks/<wbr>usersguide.pdf</a><br>
[2]
<a class="m_-3177126039004288089moz-txt-link-freetext"
href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08044.html"
target="_blank" moz-do-not-send="true">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg08044.html</a>
;
<a class="m_-3177126039004288089moz-txt-link-freetext"
href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08892.html"
target="_blank" moz-do-not-send="true">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg08892.html</a><br>
</div>
</blockquote>
</div>
</div>
</blockquote>
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