Hi, i want to calculate EFG for a oxalate compound. During structure relaxation calculation (min_lapw), lapw2 failed after 32 iterations. Error file is attached with the mail. Calculation steps: 1. Charge and energy convergence -successfully terminated 2. Force convergence (run_lapw -p -fc 5.0) -successfully terminated 3. min_lapw (PORT, tolf=1.0) , calculation crashed after 32 iterations. (using WIEN2K 16.1 version) parameters: ecut -5.5, rkmax: 3.5 (kept 3.5 as calculation was too computationally expensive at more than 4 rkmax and despite trying very hard i could not make wien2k run parallel using mpi, only k-point parallelization is used at single node, 12 cores), G-max:12, gmin: 6.7, :klist =100.
Most of the threads on wien2k forum relates similar kind of error to inaccurate structure information (for which i m not convinced since cif file from CSSD used). Help me in understanding what went wrong. thanks, A. kumar
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