[Wien] Error in spin orbit coupling
Gavin Abo
gsabo at crimson.ua.edu
Fri Nov 16 13:56:39 CET 2018
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.
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.
As you know from the updates page [
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ], the 18.1 (and
18.2) version contains "*extensive* 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.
On 11/16/2018 4:40 AM, Riyajul Islam wrote:
> 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
> *** 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/ld-2.17.so <http://ld-2.17.so>
> 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/ld-2.17.so <http://ld-2.17.so>
> 2aaae2cbc000-2aaae2cbd000 rw-p 00022000 fd:00 134250240 /usr/lib64/ld-2.17.so <http://ld-2.17.so>
> 2aaae2cbd000-2aaae2cbe000 rw-p 00000000 00:00 0
> 2aaae2cbe000-2aaae2dbf000 r-xp 00000000 fd:00 134250255 /usr/lib64/libm-2.17.so <http://libm-2.17.so>
> 2aaae2dbf000-2aaae2fbe000 ---p 00101000 fd:00 134250255 /usr/lib64/libm-2.17.so <http://libm-2.17.so>
> 2aaae2fbe000-2aaae2fbf000 r--p 00100000 fd:00 134250255 /usr/lib64/libm-2.17.so <http://libm-2.17.so>
> 2aaae2fbf000-2aaae2fc0000 rw-p 00101000 fd:00 134250255 /usr/lib64/libm-2.17.so <http://libm-2.17.so>
> 2aaae2fc0000-2aaae2fd7000 r-xp 00000000 fd:00 134250273 /usr/lib64/libpthread-2.17.so <http://libpthread-2.17.so>
> 2aaae2fd7000-2aaae31d6000 ---p 00017000 fd:00 134250273 /usr/lib64/libpthread-2.17.so <http://libpthread-2.17.so>
> 2aaae31d6000-2aaae31d7000 r--p 00016000 fd:00 134250273 /usr/lib64/libpthread-2.17.so <http://libpthread-2.17.so>
> 2aaae31d7000-2aaae31d8000 rw-p 00017000 fd:00 134250273 /usr/lib64/libpthread-2.17.so <http://libpthread-2.17.so>
> 2aaae31d8000-2aaae31dc000 rw-p 00000000 00:00 0
> 2aaae31dc000-2aaae31de000 r-xp 00000000 fd:00 134250253 /usr/lib64/libdl-2.17.so <http://libdl-2.17.so>
> 2aaae31de000-2aaae33de000 ---p 00002000 fd:00 134250253 /usr/lib64/libdl-2.17.so <http://libdl-2.17.so>
> 2aaae33de000-2aaae33df000 r--p 00002000 fd:00 134250253 /usr/lib64/libdl-2.17.so <http://libdl-2.17.so>
> 2aaae33df000-2aaae33e0000 rw-p 00003000 fd:00 134250253 /usr/lib64/libdl-2.17.so <http://libdl-2.17.so>
> 2aaae33e0000-2aaae3598000 r-xp 00000000 fd:00 134250247 /usr/lib64/libc-2.17.so <http://libc-2.17.so>
> 2aaae3598000-2aaae3798000 ---p 001b8000 fd:00 134250247 /usr/lib64/libc-2.17.so <http://libc-2.17.so>
> 2aaae3798000-2aaae379c000 r--p 001b8000 fd:00 134250247 /usr/lib64/libc-2.17.so <http://libc-2.17.so>
> 2aaae379c000-2aaae379e000 rw-p 001bc000 fd:00 134250247 /usr/lib64/libc-2.17.so <http://libc-2.17.so>
> 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
> Please help me solving this issue.
>
> Thanking you
> --
> Riyajul Islam
> Research Scholar
> National Institute of Technology Nagaland
> Chumukedima, Dimapur
> Nagaland 797103, India
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