[Wien] x symmetso error

[pieper]

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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