[ase-users] PreconLBFGS and broken symmetry

[James Kermode]

> On 24 May 2017, at 13:34, Noam Bernstein <noam.bernstein at nrl.navy.mil> wrote:
> 
> Another possibility it to use my symmetrizing calculator (which uses spglib) to symmetrize the trial step (won’t work if it's orthogonal to the symmetry allowed displacement subspace).

This sounds good - we need a couple of trial configurations to do a finite difference estimate for the energy scale, so just moving along the forces is not really an option.

James.