[Wien] Problem with x w2w -so -up (wien2wannier)

[Wen Fong Goh]

Hi Laurence, I don't think that's the case, all of the other work fine with spin orbit coupling. What bothers me is that, for the same material, it works well with cubic structure, but when I change to tetragonal, it fails. Here's the struct file in case anyone wants to reproduce the bug. https://github.com/wien2wannier/wien2wannier/files/292884/case.struct.txt
Date: Tue, 31 May 2016 19:17:26 -0500
From: laurence.marks at gmail.com
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Problem with x w2w -so -up (wien2wannier)

Maybe...the default configuration dies not work if you have a relativistic lo, you have to change and recompile.
On May 31, 2016 7:43 PM, "Wen Fong Goh" <christopher_gohwf at hotmail.com> wrote:






Hi, I know this issue has been floating around in the mailing list, but I still couldn't find the solution. When I execute x w2w -up so, I got the following error:



forrtl: severe (174): SIGSEGV, segmentation fault occurred

Image              PC                Routine            Line        Source            


w2wc               00000000004EED15  Unknown               Unknown  Unknown

w2wc               00000000004ECAD7  Unknown               Unknown  Unknown

w2wc               00000000004946C4  Unknown               Unknown  Unknown

w2wc               00000000004944D6  Unknown               Unknown  Unknown

w2wc               000000000043FED6  Unknown               Unknown  Unknown

w2wc               0000000000443AF0  Unknown               Unknown  Unknown

libpthread.so.0    00002AAAAEE31850  Unknown               Unknown  Unknown

w2wc               000000000046709D  Unknown               Unknown  Unknown

w2wc               000000000042B8B3  read_vec_                  52  read_vec.f



The problem is that it works for other cases, but for this particular one it fails. Please let me know if you need more information.






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