[Wien] Segmentation fault (core dumped) error in w2w with spin-orbit

[Kyohoon Ahn]

Dear Fhokrul,


I also usually do some calculations with [run_lapw -so].
(i.e., not runsp_lapw)

So I may be I can share my experiences.


In my case, the procedure is following:


########################################
### PART 1. WIEN2K                   ###
########################################

 \cp case.vns case.vnsup
 \cp case.vns case.vnsdn
 \cp case.vsp case.vspup
 \cp case.vsp case.vspdn

 x kgen -fbz (no shift)

 x lapw1 -up (and with the additional options from the dayfile)
 x lapw1 -dn
 x lapwso -up


########################################
### PART 2. WIEN2WANNIER & WANNIER90 ###
########################################

 write_inwf -up
 write_inwf -dn
 write_win -up

 write case.fermiup and case.fermidn

 x wannier90 -pp
 x w2w -so -up
 x w2w -so -dn
 wannier90 -so


The above procedure works fine for me.
Is there any difference from yours?


Have a nice day.!

Best regards,


- Kyohoon

2019년 7월 23일 (화) 오후 3:04, Md. Fhokrul Islam <fislam at hotmail.com>님이 작성:

> Hi Wien2k users and developers,
>
> I encountered couple of problems running w2w with SO for a tetragonal
> Cd3As2 (with some impurity). I am using Wien2k18.2.
>
> 1. This is a non-magnetic system so I did run spin unpolarized
> calculations (x lapw1, x lapwso) following a note by Elias Assmann but it
> crashes when starts
>
> x w2w -so -up
> x w2w -so -dn
>
> It asks for spin-polarized files vspup and vspdn files etc. I have done
> several non-magnetic calculations with exactly the same approach but I
> didn't have any problem before. But for some reason, in this case the
> upw2w.def and dnw2w.def files are just like the way it creates def files
> for spin-polarized calculations. I tried copying .vsp file to vspup and
> vspdn, and also other files to corresponding spin-polarized extension but
> it didn't work.
>
> 2. Because of this problem in (1) I rerun the DFT calculations with
> spin-polarized setting but this time it crashed with the error:
>
> Segmentation fault (core dumped)
> Segmentation fault (core dumped)
>
> There are some segmentation fault in 'w2w -so' reported in mailing list in
> 2016 but I understood the issue is resolved for later version of w2w. So I
> am not sure why I am getting the error. There is no other error message.
>
> Note that the bandstructure calculation works fine for this system, so the
> problem is something to do with w2w. I am wondering if anyone has
> encountered similar problem or has any suggestion on how to fix it.
>
>
> Thanks,
> Fhokrul
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