Dear WIEN2k users, I am trying to perform a calculation on a large LSMO/BTO/Co slab. I start the calculation with automatically determined RMT values.
At the StructGen stage, I reduce RMT by 5% because I want to perform force minimization. I have successfully initialized structure with the command: init_lapw -hdlo -prec 0n -red 3 -rkmax 5.5 -lvns 5 -numk 0 5 5 1 To minimize the forces, I use MSR1a with some atomic positions fixed. I run run_lapw -ec 0.005 -cc 0.05 -fc 1 -p –min. After 1-5 execution cycles SCF is interrupted with an error: Cholesky INFO = 5974 'SECLR4' - POTRF (Scalapack/LAPACK) failed What could be a problem? I tried to decrease or increase RMT or use it in run_lapw, but it does not help. There are no atoms with the same positions in the case.struct file. With Best Regards, Natalia
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