[Wien] Dense mesh calculation

[Peter Blaha]

By choosing a local scratch directory  (like /scratch or /tmp or ..., 
this depends on your computers, you can then add -scratch /scratch to 
all wien2k run or x commands) and using massively k-parallelism (on as 
many different nodes as possible, you can distribute these large 
case.vector_xx files on many computers. (PS: otherwise a 2 or 4TB 
harddisk costs less than 100 $ !!??).

The case.vectorso_xx files are not needed for fermi surfaces (but of 
course they are needed for scf or optics, or ...) and can be reduced in 
size by selecting emin/emax in case.inso very narrow.

Another simple trick to save disk space would be:

Start x lapw1 -p -band -up/dn  and kill this after a few seconds. Do the 
same with  lapwso.

It will prepare a couple of uplapw1_xx.def and case.klist_xx files.

Now you run in a small loop (csh syntax):

foreach i (1 2 3 4)
  lapw1c uplapw1_$i.def      # or lapw1 , depending on in1 or in1c)
  lapw1c dnlapw1_$i.def
  lapwso uplapwso_$i.def
  rm case.vectorup_$i case.vectordn_$i
end

This should produce only one vector file at the time and by choosing 
many cores, you can make them arbitrarily small.

Of course, this does not work when you need the vector files for other 
programs (lapw2, optics, ...)


Am 18.08.2018 um 20:18 schrieb 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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> 
> 

-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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