<div dir="auto">After i got the x symmetso error, I didn't move forward with the calculation</div><br><div class="gmail_quote"><div dir="ltr">On Tue, 17 Dec 2019, 4:18 pm pieper, <<a href="mailto:pieper@ifp.tuwien.ac.at">pieper@ifp.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Hi,<br>
<br>
in your struct file there is no indication that you did initso. It has <br>
been said again and again and it is in the UG: SOC may change  the <br>
symmetry operations applicable for a given crystal structure, depending <br>
on the direction of the quantization axis (magnetization). initso will <br>
detect this and present you with a new struct file. Accept this file! <br>
Without actually trying I suspect that it will do so (lower symmetry) in <br>
your structure if you point it along 100, while all symmetry operations <br>
will be preserved if you point it along 001.<br>
<br>
And be carefull to use the same structure file (with lowest symmetry) <br>
for ALL calculations where you want compare total energies (e.g. <br>
magnetic anisotropy)<br>
<br>
Best regards<br>
<br>
<br>
---<br>
Dr. Martin Pieper<br>
Karl-Franzens University<br>
Institute of Physics<br>
Universitätsplatz 5<br>
A-8010 Graz<br>
Austria<br>
Tel.: +43-(0)316-380-8564<br>
<br>
<br>
Am 2019-12-16 10:48, schrieb Riyajul Islam:<br>
> Dear Wien2k users,<br>
> I'm using wien2k 19.1 version. I'm trying to include SOC in my<br>
> calculation after GGA+U was done. I did GGA+U+SOC calculations along<br>
> 001 magnetization direction without any errors. But while I chose 100<br>
> direction, I get an error during x symmetso<br>
> <br>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
> Image              PC                Routine            Line<br>
> Source<br>
> symmetso           00000000004514E3  Unknown               Unknown<br>
> Unknown<br>
> libpthread-2.23.s  00002AD9F2D14390  Unknown               Unknown<br>
> Unknown<br>
> libiomp5.so        00002AD9F355C871  Unknown               Unknown<br>
> Unknown<br>
> libiomp5.so        00002AD9F355C5E4  Unknown               Unknown<br>
> Unknown<br>
> libiomp5.so        00002AD9F355E4C5  Unknown               Unknown<br>
> Unknown<br>
> libiomp5.so        00002AD9F355F89F  Unknown               Unknown<br>
> Unknown<br>
> libiomp5.so        00002AD9F355411B  Unknown               Unknown<br>
> Unknown<br>
> libiomp5.so        00002AD9F3554007  Unknown               Unknown<br>
> Unknown<br>
> libiomp5.so        00002AD9F3553D52  Unknown               Unknown<br>
> Unknown<br>
> libiomp5.so        00002AD9F355454D  Unknown               Unknown<br>
> Unknown<br>
> libiomp5.so        00002AD9F34DDD61  Unknown               Unknown<br>
> Unknown<br>
> <a href="http://ld-2.23.so" rel="noreferrer noreferrer" target="_blank">ld-2.23.so</a> [1]         00002AD9F2AEBE15  Unknown               Unknown<br>
>  Unknown<br>
> <a href="http://libc-2.23.so" rel="noreferrer noreferrer" target="_blank">libc-2.23.so</a> [2]       00002AD9F3850FF8  Unknown               Unknown<br>
>  Unknown<br>
> <a href="http://libc-2.23.so" rel="noreferrer noreferrer" target="_blank">libc-2.23.so</a> [2]       00002AD9F3851045  Unknown               Unknown<br>
>  Unknown<br>
> symmetso           000000000046D1E4  Unknown               Unknown<br>
> Unknown<br>
> symmetso           000000000040C191  MAIN__                    359<br>
> symmetso.f<br>
> symmetso           00000000004044F2  Unknown               Unknown<br>
> Unknown<br>
> <a href="http://libc-2.23.so" rel="noreferrer noreferrer" target="_blank">libc-2.23.so</a> [2]       00002AD9F3837830  __libc_start_main     Unknown<br>
>  Unknown<br>
> symmetso           00000000004043E9  Unknown               Unknown<br>
> Unknown<br>
> 0.6u 0.0s 0:00.71 100.0% 0+0k 0+42368io 0pf+0w<br>
> error: command   /home/edison/Wien2k19.1/symmetso upsymmetso.def<br>
> failed<br>
> <br>
> Here I'm also attaching the structure file. Kindly help me solve this<br>
> problem.<br>
> <br>
> Kind regards<br>
> <br>
> --<br>
> <br>
> Riyajul Islam<br>
> Ph.D Scholar<br>
> National Institute of Technology Nagaland<br>
> <br>
> Chumukedima, Dimapur<br>
> Nagaland 797103, India<br>
> <br>
> <br>
> <br>
> Links:<br>
> ------<br>
> [1] <a href="http://ld-2.23.so" rel="noreferrer noreferrer" target="_blank">http://ld-2.23.so</a><br>
> [2] <a href="http://libc-2.23.so" rel="noreferrer noreferrer" target="_blank">http://libc-2.23.so</a><br>
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</blockquote></div>