[Wien] How do you manipulate the supercell-struct file to introduct defects in structure?

[Stefaan Cottenier]

> How do you manipulate the supercell-struct file to
> introduct defects in structure?
>
> The main thrust of this inquiry is how do I introduce
> defects in a structure without generating error
> messages during the initialization process or other
> stages of the calculation. Currently I am at loss.

That is hard to answer in general, without knowing what your errors are.
There is not really something special you have to do. Once you have your
pure, defect-free supercell, simply delete some atoms (for vacancies) or
replace them by another atom (for impurities), or put new atoms at
previously free space (for interstitials). Take care of proper Rmt and R0
for the newly introduced atoms. nn and sgroup will change your case.struct
to the new symmetry, if needed (this produces a lot of warnings, which are
*no* errors, however).

What goes wrong in your case ?

Stefaan