[Wien] [SPAM] Re: question

[Stefaan Cottenier]

> How much should be the amount of force for optimized structure? in my
> example, the force is 44.28 (mili Rydberg/ bohr) for TiC structure.
> what is the acceptable amount of force for the relaxed structure? Is it
> 5 miliRydberg/bohr?

It depends on what you're interested in. For phonon calculations, forces 
should be better than 1 mRy/au. For the E(V)-curve, 5 mRy/au is often 
sufficient.

In general: inspect how your property of interest (:ENE, :EFG, ...) 
depends on the forces.

Stefaan