Hi,
I have a question. This is all about the analysis of the defect
structure i.e. I want to calculate the number of vacancies and
interstitials using the dump file. For that, I have written a fortran
code. The algorithm is as follows : I have formed a reference structure.
Then I comapare the reference structure with the structure obtained from
the simulation. I defined a cutoff radius ( 0.5*NN distance). If no atom
is there inside this sphere, I declare it as a vacancy and if more than
one atom is there, declaring the sphere as containing interstitials. But
this method is not satisfactory. I am also trying the algorithm based on
voronoi tessellation. But at moment this seems to be too difficult.
My question : Does LAMMPS give the occupancies of each wigner-seitz
cell? (i.e. voronoi tessellation based analysis )
Is there any other way to determine the defect microstructure ?
With highest regards.
Prithwish