Dear wien2k community, I faced a strange problem in lmbj calculations with WIEN2k 23.2. For an intermediate size system (57 atoms, CsPbBr slab with organic ligands and some vacuum): 1) I did structure relaxation with PBE, 2) "restored" result into another directory, 3) made a few iterations to have all files in place, initialized lmbj and run it.
After about 60 iterations when the system seem to started approaching convergence the iterations failed with the message > CORE END >Mixer - Error. no feasible step small enough, check RMT and model >> stop error Which seems strange as I expected this message occurs only in the minimization procedure. I tried to remove *.broyd* files and rerun the iterations, but now the error is > changing TOT to FOR in CsPbBr3_3ML_PEA_BS.in2c > while: Badly formed number. >> stop error I have two questions: 1) Why did the error in the mixer occur and how could it had been prevented? 2) How can I continue calculations now from where it stopped? Thank you in advance. Sincerely yours, Mikhail Nestoklon
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