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

[Md. Fhokrul Islam]

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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