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
[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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