[Wien] minimisation limit (when is enough enough)

[Stefaan Cottenier]

Citeren Michael Gurnett <michael.gurnett at kau.se>:

> I was wondering in peoples experience if the following criteria is
> enough to obtain good band structure and core-levels (initial and
> final state) in regards to the forces on the atoms. All atoms are Ge
> with the exception of 34 which is Li.
> 
> :FOR001:   1.ATOM          0.377          0.364         -0.025       
>   0.094  
> :FOR002:   2.ATOM          0.385          0.353         -0.033       
>   0.151  
> 
> I seem to have reached a limit here. Should I proceed to try and
> volume optimise +- 0.5 percent, or should I be happy with what I
> have.

For all purposes I have experience with (this does not include core-
levels), this is a very, very good relaxation.

Stefaan