Dear Wen Fong Goh, Sorry for the delayed reply, and thank you for the report both here and on GitHub. Since this problem has become a recurring issue, I will continue the discussion here, where more users are likely to see it.
On 06/01/2016 01:43 AM, Wen Fong Goh 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 On 06/01/2016 11:57 PM, Wen Fong Goh wrote: > 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. I am not sure if I reproduced your error. I do get an error in the situation you describe, but also in the cubic case. The messages are different from what you see as well, but that might be compiler-related. In the tetragonal case, I see *** Error in `w2wc': free(): invalid next size (normal): 0x000000000235ed90 *** forrtl: severe (67): input statement requires too much data, unit 9, file W-14.2.vectorsoup Image PC Routine Line Source Stack trace terminated abnormally. In the cubic case instead it is *** Error in `w2wc': free(): invalid next size (normal): 0x000000000257c490 *** *** Error in `w2wc': free(): invalid next size (normal): 0x00000000025805f0 *** Abort Anyway, those errors happen with the version of wien2wannier included in Wien2k 14.2, which I assume you are using. With the current development version, I get no error. Could you try the development version and report back if the error is fixed? If so, could you also check if the results make sense? I only tested if w2wc runs without error. To do this, go to https://github.com/wien2wannier/wien2wannier and clone or download the repository (there is a green button for that). When you have that, go to the wien2wannier directory $ cd wien2wannier-master and make and unpack a “dist” tarball $ make wien-dist $ tar -xvf wien2wannier-*-wiendist.tar.gz Now I suggest you copy your original Wien2k directory (below, `wien2k') and replace it with a copy. This should ensure that the new executables will be in your path. $ cp -r wien2k wien2k-new-w2w $ mv wien2k wien2k-old $ ln -s wien2k-new-w2w wien2k $ cd wien2k-new-w2w There, overwrite the wien2wannier files and recompile $ tar -xvf ../wien2wannier-master/wien2wannier-*-wiendist/wien2wannier-*-expand-in-wienroot.tar $ ../wien2wannier-master/compile_wien2wannier.sh To make sure that you are running the new versions, you can do $ ls -ld $(dirname $(which w2w)) Elias PS: Strangely, I have been unable to find your original post in the archive http://firstname.lastname@example.org/, though the answers to it are there.
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