[Wien] Fw: Optical property calculation when spin orbit added

[Gavin Abo]

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 <gsabo at crimson.ua.edu 
> <mailto:gsabo at 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 at 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 at 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 at 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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