[Wien] Segmentation fault in w2w

[Gavin Abo]

Not sure if it is related, but are you using the w2w fix that Jindrich 
previously posted for WIEN2k 19.2 [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19849.html 
] .  Or modules_rc.patch and modules_rc_wplot.patch related to w2web if 
you prefer to try them are at:

https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2

On 9/11/2020 12:02 PM, Niraj Aryal wrote:
> Dear w2w experts and developers,
>
> I am using Wien2k version 19.2 in scientific linux 7.5 using intel 
> compilers (2018).
>
> I am trying to wannierize f-electron system with antiferromagnetic 
> magnetic ordering using w2w version 2.0 in the presence of SOC.
>
> After self-consistent calculations, these are the steps I am following 
> for the wannierisation:
>
> init_w2w (to write case.klist, case.inwf, case.win etc)
>
>  x lapw1 -up -p
>  x lapw1 -dn -p
>  x lapwso -up -orb -p
>
> x w2w -so -up -p  --> segmentation fault here
> x w2w -so -dn -p  --> segmentation fault here
> ..........
>
> Everything works perfectly if I use small kmesh (about 100 kpoints) 
> for the wannierisation.
> I have about 50 bands to wannierize.
> When I increase the number of kpoints, w2w crashes giving segmentation 
> fault.
>
> I found that w2w can write case.mmn and case.eig with no problems but 
> the seg fault occurred while writing case.amn.
> I confirmed the following hoping that it could help in the debugging 
> process:
>
> 1) If I decrease the number of bands to wannierize, the number of 
> kpoints in the wannierisation can be slightly increased without seg fault.
> 2)The problem persists without -so and -p (i.e. without parallel 
> calculation) flag.
>
> In my opinion, there are some hard coded array size value(s) in the 
> w2w program in amn/mmn subroutines which give segmentation fault when 
> the number of projections*bands*kpoints exceeds that value.
> This was confirmed by doing calculations in a simpler system like 
> silicon with a large number of kpoints and bands.
>
> I tried looking into the w2w source files and found few hard coded values.
> However, I am hesitant to make changes because I am worried this could 
> ruin other things.
>
> This problem is similar to the one posted last year:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18896.html 
> <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18896.html>
> which was not solved.
> I would greatly appreciate your suggestion/feedback regarding this 
> problem.
> You could also guide me to the right subroutines if you know the 
> details of the code.
>
> Thank you.
>
> Sincerely,
> Niraj Aryal
> Research Associate
> Brookhaven National Lab.
> Upton, NY
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