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

[Gavin Abo]

> 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@zeus.theochem.tuwien.ac.at/msg08892.html
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