Hi, I can not reproduce this error, at least not with default parameters and PBE functional. You need to provide more information like the functional, spin-polarized or non-spin-polarized, the command that you executed, etc. Besides, are you sure that your structure is correct? It corresponds to Fe2Ni, which seems very odd.
From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Riyajul Islam <riyaju...@gmail.com> Sent: Sunday, October 4, 2020 10:26 AM To: A Mailing list for WIEN2k users Subject: [Wien] LAPW1 error Dear WIEN2k users, I am trying to run scf on FeNi fct structure. while running I am getting the error ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020 ** check ERROR FILES! Cholesky INFO = 262 'SECLR4' - POTRF (Scalapack/LAPACK) failed. Here I have attached the case.struct and case.in1 files. Any help would be gratefully appreciated. Many thanks in advance. Regards -- Riyajul Islam Ph.D Scholar National Institute of Technology Nagaland Chumukedima, Dimapur Nagaland 797103, India _______________________________________________ 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
