[Wien] Force optimization is not converging for a spinel compound

[Laurence Marks]

Without more specific details it will not be possible to help you as there
are too many possibilities. Almost certainly you have made some mistakes in
the setup of the model, but we cannot say what.

Provide your struct file, details of how the energy is changing, k-pts and
RKMAX as a start.

___________________________
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
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
On Apr 16, 2015 1:20 AM, "shamik chakrabarti" <shamikphy at gmail.com> wrote:

>   Dear wien2k users,
>
>                           We are working on a AB2O4 type spinel compound
> of space group Fd3m. After volume optimization (converged successfully) we
> have started force minimization with PORT option first. But as the force
> was not converged with that, we have set NEWT in case.inM file. However,
> still for the first structure itself, force is not converging & the output
> are displayed as "Force not converged" at the first structure itself.
>
>  So, what could be the causes and the solution/remedy for the same.
>
>
>  Any response in this regard will be very helpful for us.
>
>  Thanks in advance.
>
>  with regards,
>   --
>  Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
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