Dear All, I am trying to reproduce a calculation using mbJ+SOC+U with U = 7 eV as obtained in this paper.
PRL, 116, 116401 (2016) So, for this I have followed a post given in Wien2k help mailing list. https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07108.html I want to do a non-magnetic calculations along with the Hubbard potential U, So at first I performed non magnetic GGA+U calculations using runsp_c_lapw -orb. Then i did mbj calculations using init_mbj_lapw runsp_c_lapw -i -NI 1 and then init_mbj_lapw and runsp_c_lapw -i 80 After that I did SO calculations where in symmetso I chose spin polarized and then did runsp_c_lapw -so -orb. I did all the necessary modifications wherever needed after using SO. But then I am getting error. forrtl: severe (64): input conversion error, unit 11, file /media/storage1/YB6mbj/YbB6incSO/YbB6incSO.r2v Image PC Routine Line Source lapw0 000000000053571A Unknown Unknown Unknown lapw0 0000000000534216 Unknown Unknown Unknown lapw0 00000000004DE8A0 Unknown Unknown Unknown lapw0 00000000004A009F Unknown Unknown Unknown lapw0 000000000049F5A7 Unknown Unknown Unknown lapw0 00000000004BD12E Unknown Unknown Unknown lapw0 00000000004BA928 Unknown Unknown Unknown lapw0 000000000043FE0E MAIN__ 1818 lapw0.F lapw0 0000000000402D8C Unknown Unknown Unknown libc.so.6 0000151E7468E830 Unknown Unknown Unknown lapw0 0000000000402C79 Unknown Unknown Unknown > stop error Please suggest what mistake I am doing. Basically i want to perform mbj+SOC+U calculations for a nonmagnetic system as done in the PRL paper given above. Any help would be very much appreciated. Anup Pradhan Sakhya (Ph.D.)
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