Edge Dislocation In Aluminium, Question Regarding minimization

Hi All,

A few days back, i posted a thread regarding the creation of Edge Dislocation in fcc Aluminium. I have resolved the previous errors in the i/p script regarding the creation of atoms and the orientation of the crystal.

After the geometry creation, i am minimizing the domain using conjugate gradient relaxation with energy tolerance of 1e-15, for which the image of the with atoms coloured acc. to their CENTRO-SYMMETRY PARAMETER is attached. We can see the region of Stacking Fault+Partials. My question is, as we can see in the image, the distance between the partials( the width of the region ) is very large, while for Aluminium, it should be around 10-15Angstroms. I am able to get 12Angstroms, but with the energy tolerance of 1E-6

How is it possible??? With decreasing Tolerance, the results must be more accurate…!!!

I am using the potential Al_jnp.eam that came with the LAMMPS Distribution.


core+SF region.png

There could be any number of reasons. The potential
is not accurate enough for that defect. The minimization
is trapped in a local minimum, Finite-size effects. Etc.