[Wien] Error in spin orbit coupling
Riyajul Islam
riyajul80 at gmail.com
Fri Nov 16 14:00:21 CET 2018
I did similar calculations before along 7 directions for similar
compound and it was working then.
On Fri, 16 Nov 2018 at 18:26, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> 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
> 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
> 2aaae2cbc000-2aaae2cbd000 rw-p 00022000 fd:00 134250240 /usr/lib64/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
> 2aaae2dbf000-2aaae2fbe000 ---p 00101000 fd:00 134250255 /usr/lib64/libm-2.17.so
> 2aaae2fbe000-2aaae2fbf000 r--p 00100000 fd:00 134250255 /usr/lib64/libm-2.17.so
> 2aaae2fbf000-2aaae2fc0000 rw-p 00101000 fd:00 134250255 /usr/lib64/libm-2.17.so
> 2aaae2fc0000-2aaae2fd7000 r-xp 00000000 fd:00 134250273 /usr/lib64/libpthread-2.17.so
> 2aaae2fd7000-2aaae31d6000 ---p 00017000 fd:00 134250273 /usr/lib64/libpthread-2.17.so
> 2aaae31d6000-2aaae31d7000 r--p 00016000 fd:00 134250273 /usr/lib64/libpthread-2.17.so
> 2aaae31d7000-2aaae31d8000 rw-p 00017000 fd:00 134250273 /usr/lib64/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
> 2aaae31de000-2aaae33de000 ---p 00002000 fd:00 134250253 /usr/lib64/libdl-2.17.so
> 2aaae33de000-2aaae33df000 r--p 00002000 fd:00 134250253 /usr/lib64/libdl-2.17.so
> 2aaae33df000-2aaae33e0000 rw-p 00003000 fd:00 134250253 /usr/lib64/libdl-2.17.so
> 2aaae33e0000-2aaae3598000 r-xp 00000000 fd:00 134250247 /usr/lib64/libc-2.17.so
> 2aaae3598000-2aaae3798000 ---p 001b8000 fd:00 134250247 /usr/lib64/libc-2.17.so
> 2aaae3798000-2aaae379c000 r--p 001b8000 fd:00 134250247 /usr/lib64/libc-2.17.so
> 2aaae379c000-2aaae379e000 rw-p 001bc000 fd:00 134250247 /usr/lib64/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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--
Riyajul Islam
Research Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India
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