ISIF=4 / cell shape optimization: how to describe?

[lahaye]

Hi,

I use ISIF=4 to optimize the unit cell shape. I want to mention
this in my paper, but don't know what is the correct way of
describing this method.

I suppose the unit cell shape is optimized with respect to
something. What is this "something"? Is this the minimization
of the total energy, the stress in the unit cell, or what else?

Now I describe it like this:

Code: Select all

The relaxation to the miminimum total energy also optimizes
the shape of the unit cell.

What is correct?

Thank you.
Rob.

[admin]

please read the manual (ISIF): the cell shape is optimized according to the force tensors. The convergence criterium is given by EDIFFG (either total energy, or maximum remaining force component)