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

[Kyohoon Ahn]

Dear Fhokrul,

Your procedure looks fine.



Here I have some questions:

(1) Is there no [-c] in your lapwso ..?

(2) Are there both of [in1] and [in1c] in your directory?
If yes, could you delete the [in1], before the [lapw1~lapwso] ?

(3) Could you try to do [x wannier90 -pp], just before [x w2w] ?
And could you try to use [x w2w -up -c -so], instead of [x w2w -up -so] ?
(<<< I think they are the same,,, but just for checking ...)



Best regards,

- Kyohoon

2019년 7월 25일 (목) 오후 6:49, Md. Fhokrul Islam <fislam at hotmail.com>님이 작성:

> Dear Kyohoon,
>
> Thank you for your reply. Our procedure are almost the same. First I use
> prepare_w2wdir [dirrecotry name] and then I initialize the calculation with
> init_w2w -up, so it does all the steps you mentioned both for DFT part and
> Wannier90.
>
> After initialization I run:
>
> x lapw1 -c -up   (my system doesn't have inversion symmetry)
> x lapw1 -c -dn
>
> x lapwso -up
>
> x w2w -up -so   ---> job crashes here with core dumped error
> x w2w -dn -so
>
> x wannier90 -so
>
> I have used this procedure for several other calculation with different
> systems
> and it worked. But for some reason, for this system it is works only up to
> lapwso.
> I will check if they problem goes away with smaller k-mesh.
>
>
> Regards,
> Fhokrul
>
>
>
>
>
>
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Kyohoon Ahn <butz1004 at korea.ac.kr>
> *Sent:* Thursday, July 25, 2019 3:53 PM
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Subject:* Re: [Wien] Segmentation fault (core dumped) error in w2w with
> spin-orbit
>
> 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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