>From your description, it seems you changed only the case.inso but you did not >do a full SO initialisation (symmetso, kgen, etc.), did you ?
By the way, calculation of magnetic anisotropy is a matter of brute force with respect to number of k points etc., and I think that 9 k points only are by far not enough. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Md. Fhokrul Islam [fis...@hotmail.com] Gesendet: Sonntag, 5. März 2017 22:14 An: A Mailing list for WIEN2k users Betreff: [Wien] lapwsopara error Hi Prof Blaha and Wien2k users, I am trying to do anisotropy calculation of some magnetic impurities in bulk Sb2Se3 topological insulator using force theorem. It works fine if I chose magnetization axis in the xy-plane (1 1 0 in case.inso file) but it crashes when magnetization is along z-axis (0 0 1 in case inso). I tried with two different types of impurity (Mn and Cr) but in both cases I get the same error message: Output file: ** LAPWSO crashed! 51852.372u 93.264s 1:56:04.17 745.8% 0+0k 376+11416648io 12pf+0w error: command /pfs/nobackup/home/e/eisfh/SRC/Wien2k_16/lapwsopara -up -c uplapwso.def failed Error file: (15 more lapw1 lines above) LAPW1 END LAPW1 END LAPW1 END LAPWSO END LAPWSO END LAPWSO END LAPWSO END LAPWSO END forrtl: severe (24): end-of-file during read, unit 30, file /pfs/nobackup/home/e/eisfh/WIEN2k/Sb2Te3/Bulk/MAE_FT/001/1Mn/1Mn.energysoup_1 Image PC Routine Line Source lapw2c 00000000006E4A9C Unknown Unknown Unknown lapw2c 0000000000712E75 Unknown Unknown Unknown lapw2c 0000000000425390 fermi_ 43 fermi_tmp_.F lapw2c 0000000000454D31 MAIN__ 375 lapw2_tmp_.F lapw2c 000000000040366E Unknown Unknown Unknown libc-2.23.so 00002B2573B34830 __libc_start_main Unknown Unknown lapw2c 0000000000403569 Unknown Unknown Unknown I have checked the the size of case.scfso files and clearly 4 of them are much smaller (I have used 9 k-points for both calculations). I have checked one of the files case.scfso_1 and it is incomplete. It didn't write out energy eigenvalues. The corresponding output files from lapw1, case.scf1up_1 (dn) are fine. So I am not sure what is the problem. Any help will be much appreciated. -rw-r--r-- 1 eisfh folk 15898 Mar 5 17:10 1Mn.scfso_1 -rw-r--r-- 1 eisfh folk 77237 Mar 5 19:04 1Mn.scfso_2 -rw-r--r-- 1 eisfh folk 77349 Mar 5 19:05 1Mn.scfso_3 -rw-r--r-- 1 eisfh folk 77237 Mar 5 18:59 1Mn.scfso_4 -rw-r--r-- 1 eisfh folk 15898 Mar 5 17:10 1Mn.scfso_5 -rw-r--r-- 1 eisfh folk 77237 Mar 5 18:59 1Mn.scfso_6 -rw-r--r-- 1 eisfh folk 15898 Mar 5 17:10 1Mn.scfso_7 -rw-r--r-- 1 eisfh folk 15898 Mar 5 17:10 1Mn.scfso_8 -rw-r--r-- 1 eisfh folk 77250 Mar 5 19:04 1Mn.scfso_9 Thanks, Fhokrul _______________________________________________ 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