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

[Elias Assmann]

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://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/,
though the answers to it are there.

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