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

[Dr. K. C. Bhamu]

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> 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
> [2] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg08044.html ; http://www.mail-archive.com/
> wien at zeus.theochem.tuwien.ac.at/msg08892.html
>
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