[Wien] Dense mesh calculation

[Gavin Abo]

 From WIEN2k 18.2 UG page 126:

WFFIL: standard option, writes wave functions to file case.vector 
(needed in lapw2)
SUPWF: suppresses wave function calculation (faster for testing 
eigenvalues only)
WFPRI: prints eigenvectors to case.output1 and writes case.vector 
(produces long outputs!)

With SUPWF from above, it looks like case.vector* files are not written 
by lapw1 unless WFFIL or WFPRI are used instead.  Since Table 4.3 shows 
case.vector* files are required for lapwso, it may be that you cannot 
workaround not using them.

As far as I know, there is no built in WIEN2k program to combine the 
.output* files.  That is why the multiple recent and past posts about 
it, such as:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17847.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17829.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00508.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02057.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02055.html 
(awk)
http://www.democritos.it/pipermail/xcrysden/2015-September/001731.html
http://www.democritos.it/pipermail/xcrysden/2015-December/001788.html

Though, I don't see why you couldn't automate it yourself either using a 
job script (e.g., by adding the "cat case.outputso_1* > case.output1up" 
to it), by writing your own script (e.g., bash script containing your 
run[sp]_lapw and "cat case.outputso_1* > case.output1up" commands), or 
by modifying the WIEN2k source code.

On 8/18/2018 5:07 AM, pluto wrote:
> Dear All, dear Prof. Blaha,
>
> I used SUPWF in case.in1c to limit the size of output files.
>
> Then I used:
>
> x lapw1 -band -up -p -c
> x lapw1 -band -dn -p -c
> x lapwso -up -p -c
>
> There are no errors, but lapwso does not seem to calculate eigenvalues.
>
> I use 4 parallel cores, so I have 4 output files. Output files without 
> SOC look OK, they contain eigenvalues (files case.output1up_1 to 4, 
> same for dn).  But SOC output files (outputso_1 to 4) do not contain 
> any eigenvalues, and I don't see any other output files.
>
> Am I doing something wrong? Manual in Table 4.3 says that lapwso needs 
> vector files, which are of course missing here. Is there a way out?
>
> Also, is there a way to automatically "glue" output files to have just 
> one large output file?
>
> Best,
> Lukasz
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