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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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