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<blockquote type="cite"
cite="mid:1484828071.1660329.1499578799670@mail.yahoo.com">
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new roman, new york, times, serif;font-size:16px">
<div dir="ltr" id="yui_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="yui_3_16_0_ym19_1_1499541268055_80633"><br
id="yui_3_16_0_ym19_1_1499541268055_80634">
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80635">ERROR:</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80636"><br
id="yui_3_16_0_ym19_1_1499541268055_80637">
</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1499541268055_80638">'OPTIC'
- can't open unit:
10 <br
id="yui_3_16_0_ym19_1_1499541268055_80639">
'OPTIC' - filename:
/scratch/10820461.yak.local/SCFsp-U-SO.vectorsoup <br
id="yui_3_16_0_ym19_1_1499541268055_80640">
'OPTIC' - status: OLD form: UNFORMATTED<br
id="yui_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:~/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:~/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/SCFsp-U-SO.vectorsoup"?<br>
<br>
Check that the file exists and has a non-zero size:<br>
<br>
username@computername:~/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="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>
[2]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08044.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08044.html</a>
;
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08892.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08892.html</a><br>
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