[Wien] Segmentation fault (core dumped) error in w2w with spin-orbit
Kyohoon Ahn
butz1004 at korea.ac.kr
Fri Jul 26 09:05:45 CEST 2019
Dear Fhokrul,
Thank you for your kind response :)
Then,,, Shall we try to use "x joinvec" ..?
In my case, the following procedure works fine for me. (without inversion
case)
########################################
### 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 -c -p
x lapw1 -dn -c -p
x lapwso -up -c -p
x joinvec -up -so
x joinvec -dn -so
# Now we can delete the useless vector files:
# rm *.vectorup* -f
# rm *.vectordn* -f
# rm *.vectorsoup_* -f
# rm *.vectorsodn_* -f
########################################
### PART 2. WIEN2WANNIER & WANNIER90 ###
########################################
write_inwf -up
write_inwf -dn
write_win -up
write case.fermiup and case.fermidn
x wannier90 -pp
x w2w -up -c -so (Please note that, here should be no "-p" with joinvec)
x w2w -dn -c -so
x wannier90 -so
Have a nice day.!
Best regards,
- Kyohoon
2019년 7월 26일 (금) 오전 1:10, Md. Fhokrul Islam <fislam at hotmail.com>님이 작성:
> Hi Kyohoon,
>
> 1) I think -c switch is default for spin-orbit calculation but I tried
> both with/without -c. Doesn't make any difference.
>
> 2) No, there is no case.in1 file, onle case.in1c
>
> 3) I did rerun calculation the same way you did but it still doesn't
> create case.amn* or case.mmn* files (these files are empty). It creates the
> error file upw2w.error file right away with single message: "Error in W2W".
> Again -c switch doesn't make any difference.
>
> By the way, these are parallel calculation so I have -p switch in all
> steps of the calculation.
>
>
> Thanks,
> 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 8:12 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,
>
> 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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