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 <[email protected]> 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 > [2] http://www.mail-archive.com/[email protected]. > at/msg08044.html ; http://www.mail-archive.com/ > [email protected]/msg08892.html > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > [email protected]/index.html > >
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