[Wien] x symmetso error

[Riyajul Islam]

After i got the x symmetso error, I didn't move forward with the calculation

On Tue, 17 Dec 2019, 4:18 pm pieper, <pieper at ifp.tuwien.ac.at> wrote:

>
> Hi,
>
> in your struct file there is no indication that you did initso. It has
> been said again and again and it is in the UG: SOC may change  the
> symmetry operations applicable for a given crystal structure, depending
> on the direction of the quantization axis (magnetization). initso will
> detect this and present you with a new struct file. Accept this file!
> Without actually trying I suspect that it will do so (lower symmetry) in
> your structure if you point it along 100, while all symmetry operations
> will be preserved if you point it along 001.
>
> And be carefull to use the same structure file (with lowest symmetry)
> for ALL calculations where you want compare total energies (e.g.
> magnetic anisotropy)
>
> Best regards
>
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
> Am 2019-12-16 10:48, schrieb Riyajul Islam:
> > Dear Wien2k users,
> > I'm using wien2k 19.1 version. I'm trying to include SOC in my
> > calculation after GGA+U was done. I did GGA+U+SOC calculations along
> > 001 magnetization direction without any errors. But while I chose 100
> > direction, I get an error during x symmetso
> >
> > forrtl: severe (174): SIGSEGV, segmentation fault occurred
> > Image              PC                Routine            Line
> > Source
> > symmetso           00000000004514E3  Unknown               Unknown
> > Unknown
> > libpthread-2.23.s  00002AD9F2D14390  Unknown               Unknown
> > Unknown
> > libiomp5.so        00002AD9F355C871  Unknown               Unknown
> > Unknown
> > libiomp5.so        00002AD9F355C5E4  Unknown               Unknown
> > Unknown
> > libiomp5.so        00002AD9F355E4C5  Unknown               Unknown
> > Unknown
> > libiomp5.so        00002AD9F355F89F  Unknown               Unknown
> > Unknown
> > libiomp5.so        00002AD9F355411B  Unknown               Unknown
> > Unknown
> > libiomp5.so        00002AD9F3554007  Unknown               Unknown
> > Unknown
> > libiomp5.so        00002AD9F3553D52  Unknown               Unknown
> > Unknown
> > libiomp5.so        00002AD9F355454D  Unknown               Unknown
> > Unknown
> > libiomp5.so        00002AD9F34DDD61  Unknown               Unknown
> > Unknown
> > ld-2.23.so [1]         00002AD9F2AEBE15  Unknown               Unknown
> >  Unknown
> > libc-2.23.so [2]       00002AD9F3850FF8  Unknown               Unknown
> >  Unknown
> > libc-2.23.so [2]       00002AD9F3851045  Unknown               Unknown
> >  Unknown
> > symmetso           000000000046D1E4  Unknown               Unknown
> > Unknown
> > symmetso           000000000040C191  MAIN__                    359
> > symmetso.f
> > symmetso           00000000004044F2  Unknown               Unknown
> > Unknown
> > libc-2.23.so [2]       00002AD9F3837830  __libc_start_main     Unknown
> >  Unknown
> > symmetso           00000000004043E9  Unknown               Unknown
> > Unknown
> > 0.6u 0.0s 0:00.71 100.0% 0+0k 0+42368io 0pf+0w
> > error: command   /home/edison/Wien2k19.1/symmetso upsymmetso.def
> > failed
> >
> > Here I'm also attaching the structure file. Kindly help me solve this
> > problem.
> >
> > Kind regards
> >
> > --
> >
> > Riyajul Islam
> > Ph.D Scholar
> > National Institute of Technology Nagaland
> >
> > Chumukedima, Dimapur
> > Nagaland 797103, India
> >
> >
> >
> > Links:
> > ------
> > [1] http://ld-2.23.so
> > [2] http://libc-2.23.so
> > _______________________________________________
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