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.
Also, there should be no difference between "opticc" and "optic -c".
As seen on line 139 in x_lapw, "-c" sets "cmplx = c".
set cmplx = c
On lines 422 to 423, "opticc" also sets "cmplx = c":
else if ($command == opticc) then
set cmplx = c
So both "opticc" and "optic -c" will run the executable "opticc" as seen
by lines 1027 to 1028:
case optic:
set exe = $command$cmplx$para
as $command = optic and $cmplx = c such that $command$cmplx = opticc.
[1]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12330.html
On 7/9/2017 9:15 AM, Dr. K. C. Bhamu wrote:
A correction on "opticc":
On the page number 176 of UG it is mentioned that: "In systems without
inversion symmetry, the complex version opticc must be executed."
On the page number 177 under the section 8.17.1, we see
run optic: x opticc -so [-up]. So what have followed by Chami was okay.
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".
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?
Regards
Bhamu
------------------------------------------------
Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No. +91-9975238952
On Sun, Jul 9, 2017 at 8:24 PM, Gavin Abo <gs...@crimson.ua.edu
<mailto:gs...@crimson.ua.edu>> wrote:
But now when "x opticc -so -orb -up " it keep crashing. I do not
have case.vectorsoup file really. How I create it.?
ERROR:
'OPTIC' - can't open unit: 10
'OPTIC' - filename:
/scratch/10820461.yak.local/SCFsp-U-SO.vectorsoup
'OPTIC' - status: OLD form: UNFORMATTED
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.
So, it should have been created when you did "x lapwso -up".
You might check SCRATCH in your .bashrc:
username@computername:~/wiendata/test$ grep "export SCRATCH" ~/.bashrc
export SCRATCH=./ <- This is likely set to
"/scratch/10820461.yak.local/" in your system instead of "./".
Sometimes the SCRATCH may need to be set to "./" for some programs
to work correctly [2].
Then, check the uplapwso.def to see the path where it should have
been created:
username@computername:~/wiendata/test$ grep vectorsoup uplapwso.def
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"?
Check that the file exists and has a non-zero size:
username@computername:~/wiendata/test$ ls -l ./test.vectorsoup
-rw-rw-r-- 1 username username 74266 Jul 9 07:38 ./test.vectorsoup
[1]
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
<http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf>
[2]
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>
;
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>
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