Dear Gavin,
Thank you for your comments. This is what I was afraid.
I can glue output files by myself, no problem, hopefully they don't
change the order of k-points. But one way to solve the disk-space issue
would be to write a script that calculates SOC eigenvalues k-point by
k-point. Then there would be no large vector files.
I am not feeling competent to modify and recompile WIEN2k, but perhaps I
am able to solve it by the script.
Best,
Lukasz
On 8/18/2018 3:43 PM, Gavin Abo wrote:
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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