<div dir="ltr">I did similar calculations before along 7 directions for similar compound and it was working then. </div><br><div class="gmail_quote"><div dir="ltr">On Fri, 16 Nov 2018 at 18:26, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<p>Does the error also happen in WIEN2k 18.2? If so, it would be
worth looking into. If it just a 17.1 bug that has already been
fixed, it would not be.<br>
</p>
<p>In your :log file for one of the working magnetization directions
for a spin orbit calculation, probably it shows typical scf cycle
programs such as lapw0, lapw1, and lapw2 plus spin orbit programs
like symmetso and lapwso.<br>
<br>
As you know from the updates page [
<a class="m_-6502716658192904378moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/" target="_blank">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a> ], the 18.1
(and 18.2) version contains "<b>extensive</b> fixes for writing
correct files with modified symmetry" compared to 17.1 and other
fixes and improvements are available in 18.1 (and 18.2) for
programs like the initso_lapw, lapwsopara_lapw, SRC_lapw0,
SRC_lapw1, SRC_lapw2, SRC_lapwso, and SRC_symmetso.<br>
</p>
<div class="m_-6502716658192904378moz-cite-prefix">On 11/16/2018 4:40 AM, Riyajul Islam
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">Dear Wien2k users, I am working on MnFe2O4
cubic structure on wien version 17.1 with OS centos7. During
initso_lapw I am getting an error in x symmetryso. In
certain magnetization directions like (001), (010), (100)
)it is working but along (011), (110), (101), (111) I am
getting error. I have used the same parameters for all the
cases during initialization and I have got similar results
from all of them. Here is what the error I am getting<br>
<pre>*** Error in `/home/dipraj/wien2k/symmetso': double free or corruption (out): 0x0000000000b44500 ***
======= Backtrace: =========
/lib64/libc.so.6(+0x7c619)[0x2aaae345c619]
/home/dipraj/wien2k/symmetso[0x44e01b]
/home/dipraj/wien2k/symmetso[0x492653]
/home/dipraj/wien2k/symmetso[0x486da1]
/home/dipraj/wien2k/symmetso[0x44b808]
/home/dipraj/wien2k/symmetso[0x4075af]
/home/dipraj/wien2k/symmetso[0x40301e]
/lib64/libc.so.6(__libc_start_main+0xf5)[0x2aaae3401c05]
/home/dipraj/wien2k/symmetso[0x402f29]
======= Memory map: ========
00400000-0051b000 r-xp 00000000 fd:02 75646 /home/dipraj/wien2k/symmetso
0071a000-0071c000 r--p 0011a000 fd:02 75646 /home/dipraj/wien2k/symmetso
0071c000-00726000 rw-p 0011c000 fd:02 75646 /home/dipraj/wien2k/symmetso
00726000-00786000 rw-p 00000000 00:00 0
00ae2000-01afb000 rw-p 00000000 00:00 0 [heap]
2aaae2a9a000-2aaae2abb000 r-xp 00000000 fd:00 134250240 /usr/lib64/<a href="http://ld-2.17.so" target="_blank">ld-2.17.so</a>
2aaae2abb000-2aaae2abd000 rw-p 00000000 00:00 0
2aaae2ada000-2aaae2b2b000 rw-p 00000000 00:00 0
2aaae2cbb000-2aaae2cbc000 r--p 00021000 fd:00 134250240 /usr/lib64/<a href="http://ld-2.17.so" target="_blank">ld-2.17.so</a>
2aaae2cbc000-2aaae2cbd000 rw-p 00022000 fd:00 134250240 /usr/lib64/<a href="http://ld-2.17.so" target="_blank">ld-2.17.so</a>
2aaae2cbd000-2aaae2cbe000 rw-p 00000000 00:00 0
2aaae2cbe000-2aaae2dbf000 r-xp 00000000 fd:00 134250255 /usr/lib64/<a href="http://libm-2.17.so" target="_blank">libm-2.17.so</a>
2aaae2dbf000-2aaae2fbe000 ---p 00101000 fd:00 134250255 /usr/lib64/<a href="http://libm-2.17.so" target="_blank">libm-2.17.so</a>
2aaae2fbe000-2aaae2fbf000 r--p 00100000 fd:00 134250255 /usr/lib64/<a href="http://libm-2.17.so" target="_blank">libm-2.17.so</a>
2aaae2fbf000-2aaae2fc0000 rw-p 00101000 fd:00 134250255 /usr/lib64/<a href="http://libm-2.17.so" target="_blank">libm-2.17.so</a>
2aaae2fc0000-2aaae2fd7000 r-xp 00000000 fd:00 134250273 /usr/lib64/<a href="http://libpthread-2.17.so" target="_blank">libpthread-2.17.so</a>
2aaae2fd7000-2aaae31d6000 ---p 00017000 fd:00 134250273 /usr/lib64/<a href="http://libpthread-2.17.so" target="_blank">libpthread-2.17.so</a>
2aaae31d6000-2aaae31d7000 r--p 00016000 fd:00 134250273 /usr/lib64/<a href="http://libpthread-2.17.so" target="_blank">libpthread-2.17.so</a>
2aaae31d7000-2aaae31d8000 rw-p 00017000 fd:00 134250273 /usr/lib64/<a href="http://libpthread-2.17.so" target="_blank">libpthread-2.17.so</a>
2aaae31d8000-2aaae31dc000 rw-p 00000000 00:00 0
2aaae31dc000-2aaae31de000 r-xp 00000000 fd:00 134250253 /usr/lib64/<a href="http://libdl-2.17.so" target="_blank">libdl-2.17.so</a>
2aaae31de000-2aaae33de000 ---p 00002000 fd:00 134250253 /usr/lib64/<a href="http://libdl-2.17.so" target="_blank">libdl-2.17.so</a>
2aaae33de000-2aaae33df000 r--p 00002000 fd:00 134250253 /usr/lib64/<a href="http://libdl-2.17.so" target="_blank">libdl-2.17.so</a>
2aaae33df000-2aaae33e0000 rw-p 00003000 fd:00 134250253 /usr/lib64/<a href="http://libdl-2.17.so" target="_blank">libdl-2.17.so</a>
2aaae33e0000-2aaae3598000 r-xp 00000000 fd:00 134250247 /usr/lib64/<a href="http://libc-2.17.so" target="_blank">libc-2.17.so</a>
2aaae3598000-2aaae3798000 ---p 001b8000 fd:00 134250247 /usr/lib64/<a href="http://libc-2.17.so" target="_blank">libc-2.17.so</a>
2aaae3798000-2aaae379c000 r--p 001b8000 fd:00 134250247 /usr/lib64/<a href="http://libc-2.17.so" target="_blank">libc-2.17.so</a>
2aaae379c000-2aaae379e000 rw-p 001bc000 fd:00 134250247 /usr/lib64/<a href="http://libc-2.17.so" target="_blank">libc-2.17.so</a>
2aaae379e000-2aaae37a3000 rw-p 00000000 00:00 0
2aaae37a3000-2aaae37b8000 r-xp 00000000 fd:00 134217804 /usr/lib64/libgcc_s-4.8.5-20150702.so.1
2aaae37b8000-2aaae39b7000 ---p 00015000 fd:00 134217804 /usr/lib64/libgcc_s-4.8.5-20150702.so.1
2aaae39b7000-2aaae39b8000 r--p 00014000 fd:00 134217804 /usr/lib64/libgcc_s-4.8.5-20150702.so.1
2aaae39b8000-2aaae39b9000 rw-p 00015000 fd:00 134217804 /usr/lib64/libgcc_s-4.8.5-20150702.so.1
2aaae4000000-2aaae4021000 rw-p 00000000 00:00 0
2aaae4021000-2aaae8000000 ---p 00000000 00:00 0
7ffc5151e000-7ffc51596000 rw-p 00000000 00:00 0 [stack]
7ffc515f8000-7ffc515fa000 r-xp 00000000 00:00 0 [vdso]
ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0 [vsyscall]
Abort (core dumped)
0.398u 0.034s 0:01.20 35.0% 0+0k 0+23704io 0pf+0w
error: command /home/dipraj/wien2k/symmetso upsymmetso.def failed</pre>
<div>Please help me solving this issue.<br>
<br>
</div>
<div>Thanking you<br>
</div>
<div>-- <br>
<div dir="ltr" class="m_-6502716658192904378gmail_signature">
<div dir="ltr"><font color="#444444">Riyajul Islam</font>
<div><font color="#444444">Research Scholar</font></div>
<div><font color="#444444">National Institute of
Technology Nagaland<br>
</font></div>
<div>
<div><font face="arial, helvetica, sans-serif" color="#444444">Chumukedima, Dimapur</font></div>
<div><font face="arial, helvetica, sans-serif" color="#444444">Nagaland 797103, India</font></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"></blockquote>
</div>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><font color="#444444">Riyajul Islam</font><div><font color="#444444">Research Scholar</font></div><div><font color="#444444">National Institute of Technology Nagaland<br></font></div><div><div><font face="arial, helvetica, sans-serif" color="#444444">Chumukedima, Dimapur</font></div><div><font face="arial, helvetica, sans-serif" color="#444444">Nagaland 797103, India</font></div></div><div><br></div></div></div>