Dear WIEN2k users,Hi,I have optimized the atomic positions for the supercell with 54 atoms following the procedure in the UG as follows:====================================== generate struct fileinit_lapwedit case.inm & put MSR1a run_lapw -fc 1 -min======================================= After 111 iterations I got the following errors: in cycle 111 ETEST: .0070979350000000 CTEST: .1447170 LAPW0 END LAPW1 END LAPW2 END CORE END Mixer - Error. no feasible step small enough, check RMT and model
> stop error I have noticed a difference between the procedure in the UG(section 5.3.2) and the file in $WIEN-ROOT/SRC_mixer/README_5.2.pdf . I have found later a new scheme in WIEN2k: Geometry minimizer via MSR1a (run_lapw) Which one do I have to follow? How to fix the error!Your help is highly appreciated.Thanks a lot in advance.With best regardsMohammed
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