[CPMD-list] Is the CONVERGENCE GEOMETRY enough for geometry optimization ?

[liu liuxiandong]

Sorry for losing something.


>
> Dear Axel and other CPMDers,
>
> Since the CONVERGENCE GEOMETRY criterion only checks the GNMAX, then, is
> this criterion enough for geometry optimization ?  I saw that the
> convergence tolerances include Energy tolerance and Displacement besides the
> Max. force tolerance in other code such as CASTEP.
>

   Another question is what is the unit of the GEMAX, i.e., the CONVERGENCE
ORBITAL tolerance . I want to compare it with the unit of "ev/atom".




> Thanks.
>
>
> BEST,
>
> XIANDONG LIU
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20070421/b7e272df/attachment.html