[Wien] optimizing atomic positions

[Laurence Marks]

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 <mabujafar at 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