<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"><div><div class="gmail_signature" data-smartmail="gmail_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>------------------------------------------------<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">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">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">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">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg08892.html</a><br>
</div>
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<br></blockquote></div><br></div>