[Wien] Segmentation fault in w2w

[Niraj Aryal]

Thank you all for your suggestions.
I tried your suggestions but so far, the problem remains.

As per Prof. Rubel's request, I will share with you my struct file
privately along with the steps. Please watch out for my email (
aryalniraj7 at gmail.com).
To simplify, I was able to reproduce the problem for paramagnetic case
without spin orbit case.

Prof. Marks, I have -traceback option in my compilation.
These are the line numbers where the seg fault occurs:

w2w                0000000000432427  l2amn_m_mp_l2amn_         449
 modules_rc.F
w2w                000000000042D68E  MAIN__                    245  main.f

This made me believe that the problem is in modules_rc.F file in the amn
routine.

Thank you for the patch link Gavin.
I applied modules_rc.patch but the problem persists.

I will continue trying to solve this problem. I will keep you updated if
something new comes up.
I look forward to your suggestions and feedback.

Sincerely,
Niraj Aryal

On Fri, Sep 11, 2020 at 8:08 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:

> 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
> 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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