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

[Md. Fhokrul Islam]

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<mailto: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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of Kyohoon Ahn <butz1004 at korea.ac.kr<mailto: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<mailto: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<mailto: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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