[Wien] Dense mesh calculation

[pluto]

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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-- 
Dr. Lukasz Plucinski