<div dir="auto">Did you use -traceback in your compilation options? It may give line information. Or add -g to the compilation of w2w.<br><br><div data-smartmail="gmail_signature">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Sep 11, 2020, 14:21 Rubel, Oleg <<a href="mailto:rubelo@mcmaster.ca">rubelo@mcmaster.ca</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Thank you for sharing that!<br>
<br>
Would it be possible to share (maybe privately) the case.struct file and _exact_ sequence of commands (incl. initialization, scf run, etc.) with all options. Then it will be possible to reproduce and debug.<br>
<br>
Thank you in advance<br>
Oleg<br>
<br>
--<br>
Oleg Rubel (PhD, PEng)<br>
Department of Materials Science and Engineering<br>
McMaster University<br>
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada<br>
Email: <a href="mailto:rubelo@mcmaster.ca" target="_blank" rel="noreferrer">rubelo@mcmaster.ca</a><br>
Tel: +1-905-525-9140, ext. 24094<br>
Web: <a href="https://urldefense.com/v3/__http://olegrubel.mcmaster__;!!Dq0X2DkFhyF93HkjWTBQKhk!D1PDZ4H4yGv1h-epxzlh30UnLvuZYsOSrQyNarRxqeZcD37uFXeXe9aC_XATsEa-hsiBYw$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://olegrubel.mcmaster__;!!Dq0X2DkFhyF93HkjWTBQKhk!D1PDZ4H4yGv1h-epxzlh30UnLvuZYsOSrQyNarRxqeZcD37uFXeXe9aC_XATsEa-hsiBYw$</a> <br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Niraj Aryal <<a href="mailto:debonairniraj@gmail.com" target="_blank" rel="noreferrer">debonairniraj@gmail.com</a>><br>
Sent: Friday, September 11, 2020 14:02<br>
To: A Mailing list for WIEN2k users<br>
Subject: [Wien] Segmentation fault in w2w<br>
<br>
Dear w2w experts and developers,<br>
<br>
I am using Wien2k version 19.2 in scientific linux 7.5 using intel compilers (2018).<br>
<br>
I am trying to wannierize f-electron system with antiferromagnetic magnetic ordering using w2w version 2.0 in the presence of SOC.<br>
<br>
After self-consistent calculations, these are the steps I am following for the wannierisation:<br>
<br>
init_w2w (to write case.klist, case.inwf, case.win etc)<br>
<br>
x lapw1 -up -p<br>
x lapw1 -dn -p<br>
x lapwso -up -orb -p<br>
<br>
x w2w -so -up -p --> segmentation fault here<br>
x w2w -so -dn -p --> segmentation fault here<br>
..........<br>
<br>
Everything works perfectly if I use small kmesh (about 100 kpoints) for the wannierisation.<br>
I have about 50 bands to wannierize.<br>
When I increase the number of kpoints, w2w crashes giving segmentation fault.<br>
<br>
I found that w2w can write case.mmn and case.eig with no problems but the seg fault occurred while writing case.amn.<br>
I confirmed the following hoping that it could help in the debugging process:<br>
<br>
1) If I decrease the number of bands to wannierize, the number of kpoints in the wannierisation can be slightly increased without seg fault.<br>
2)The problem persists without -so and -p (i.e. without parallel calculation) flag.<br>
<br>
In my opinion, there are some hard coded array size value(s) in the w2w program in amn/mmn subroutines which give segmentation fault when the number of projections*bands*kpoints exceeds that value.<br>
This was confirmed by doing calculations in a simpler system like silicon with a large number of kpoints and bands.<br>
<br>
I tried looking into the w2w source files and found few hard coded values.<br>
However, I am hesitant to make changes because I am worried this could ruin other things.<br>
<br>
This problem is similar to the one posted last year:<br>
<a href="https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18896.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!D1PDZ4H4yGv1h-epxzlh30UnLvuZYsOSrQyNarRxqeZcD37uFXeXe9aC_XATsEamPh9SGQ$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18896.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!D1PDZ4H4yGv1h-epxzlh30UnLvuZYsOSrQyNarRxqeZcD37uFXeXe9aC_XATsEamPh9SGQ$</a> <br>
which was not solved.<br>
I would greatly appreciate your suggestion/feedback regarding this problem.<br>
You could also guide me to the right subroutines if you know the details of the code.<br>
<br>
Thank you.<br>
<br>
Sincerely,<br>
Niraj Aryal<br>
Research Associate<br>
Brookhaven National Lab.<br>
Upton, NY<br>
<br>
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</blockquote></div>