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<p>Hi Elias, thank you for your feedback. I will try the beta version and get back to you (I need some time due to privilege issues). Mean while, I found out that it works well in the older wien2k version (14).<br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Elias Assmann <elias.assmann@gmail.com><br>
<b>Sent:</b> Friday, July 1, 2016 12:29 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Problem with x w2w -so -up (wien2wannier)</font>
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<div class="PlainText">Dear Wen Fong Goh,<br>
<br>
Sorry for the delayed reply, and thank you for the report both here<br>
and on GitHub. Since this problem has become a recurring issue, I will<br>
continue the discussion here, where more users are likely to see it.<br>
<br>
On 06/01/2016 01:43 AM, Wen Fong Goh wrote:<br>
> Hi, I know this issue has been floating around in the mailing list, but<br>
> I still couldn't find the solution. When I execute x w2w -up so, I got<br>
> the following error:<br>
> <br>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
> Image PC Routine Line <br>
> Source <br>
> w2wc 00000000004EED15 Unknown Unknown Unknown<br>
> w2wc 00000000004ECAD7 Unknown Unknown Unknown<br>
> w2wc 00000000004946C4 Unknown Unknown Unknown<br>
> w2wc 00000000004944D6 Unknown Unknown Unknown<br>
> w2wc 000000000043FED6 Unknown Unknown Unknown<br>
> w2wc 0000000000443AF0 Unknown Unknown Unknown<br>
> libpthread.so.0 00002AAAAEE31850 Unknown Unknown Unknown<br>
> w2wc 000000000046709D Unknown Unknown Unknown<br>
> w2wc 000000000042B8B3 read_vec_ 52 <br>
> read_vec.f<br>
<br>
On 06/01/2016 11:57 PM, Wen Fong Goh wrote:<br>
> I don't think that's the case, all of the other work fine with spin<br>
> orbit coupling. What bothers me is that, for the same material, it works<br>
> well with cubic structure, but when I change to tetragonal, it fails.<br>
<br>
I am not sure if I reproduced your error. I do get an error in the<br>
situation you describe, but also in the cubic case. The messages are<br>
different from what you see as well, but that might be compiler-related.<br>
<br>
In the tetragonal case, I see<br>
<br>
*** Error in `w2wc': free(): invalid next size (normal):<br>
0x000000000235ed90 ***<br>
forrtl: severe (67): input statement requires too much data, unit 9,<br>
file W-14.2.vectorsoup<br>
Image PC Routine Line<br>
Source<br>
<br>
Stack trace terminated abnormally.<br>
<br>
In the cubic case instead it is<br>
<br>
*** Error in `w2wc': free(): invalid next size (normal):<br>
0x000000000257c490 ***<br>
*** Error in `w2wc': free(): invalid next size (normal):<br>
0x00000000025805f0 ***<br>
Abort<br>
<br>
Anyway, those errors happen with the version of wien2wannier included<br>
in Wien2k 14.2, which I assume you are using. With the current<br>
development version, I get no error.<br>
<br>
Could you try the development version and report back if the error is<br>
fixed? If so, could you also check if the results make sense? I only<br>
tested if w2wc runs without error.<br>
<br>
To do this, go to <a id="LPlnk877712" href="https://github.com/wien2wannier/wien2wannier">
https://github.com/wien2wannier/wien2wannier</a> and
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<a target="_blank" href="https://github.com/wien2wannier/wien2wannier" style="text-decoration: none;" id="LPUrlAnchor_14678520731790.49870466339954334">GitHub - wien2wannier/wien2wannier: from linearized ...</a></div>
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github.com</div>
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wien2wannier - from linearized augmented plane waves to maximally localized Wannier functions</div>
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<br>
clone or download the repository (there is a green button for that).<br>
When you have that, go to the wien2wannier directory<br>
<br>
$ cd wien2wannier-master<br>
<br>
and make and unpack a “dist” tarball<br>
<br>
$ make wien-dist<br>
$ tar -xvf wien2wannier-*-wiendist.tar.gz<br>
<br>
Now I suggest you copy your original Wien2k directory (below, `wien2k')<br>
and replace it with a copy. This should ensure that the new<br>
executables will be in your path.<br>
<br>
$ cp -r wien2k wien2k-new-w2w<br>
$ mv wien2k wien2k-old<br>
$ ln -s wien2k-new-w2w wien2k<br>
$ cd wien2k-new-w2w<br>
<br>
There, overwrite the wien2wannier files and recompile<br>
<br>
$ tar -xvf<br>
../wien2wannier-master/wien2wannier-*-wiendist/wien2wannier-*-expand-in-wienroot.tar<br>
$ ../wien2wannier-master/compile_wien2wannier.sh<br>
<br>
To make sure that you are running the new versions, you can do<br>
<br>
$ ls -ld $(dirname $(which w2w))<br>
<br>
<br>
Elias<br>
<br>
<br>
PS: Strangely, I have been unable to find your original post in the<br>
archive <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/</a>,<br>
though the answers to it are there.<br>
<br>
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