What is says is what you have to do. Your RMT's are too large (user error) for the minimization to finish. Check by looking at your structure with some viewer (there are many) what the atom-atom distances are, and as needed reduce the RMTs. Beware that sometimes the issue is that you have an inappropriate model in the first place.
On Tue, Mar 10, 2015 at 6:22 AM, Mohammed Abujafar <mabuja...@yahoo.com> wrote: > 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 file > init_lapw > edit 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 regards > Mohammed > > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi _______________________________________________ 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