[Wien] How do you introduce defects into the supercell file?

[Stefaan Cottenier]

> I have generated error by trying other methods of introducing 
> defects into the material.

which other methods ??

> I have not made an attempt at changing the supercell file as of yet, 

You *have to* change it before you run init_lapw.

> but I realized that it is where I should be looking. So I guess my 
> question to you and the group is two fold. What is the supercell 
> called?

If you mean after "x supercell" (if you used it, only for P, B, F, H 
and CXY lattices): *_super.struct . Change it manually to case.struct 
with case name of the directory.

If you mean what should be its name as a normal structure file: follow 
the same convention as for any regular structure (case.struct with 
case name of the directory)

> And what is it's format, so that I am aware of what I am deleting to
> introduce the defects to the material? 

I repeat: there is nothing special about a supercell, it has the same 
format as any regular case.struct (visualize it with Xcrysden if you 
want to see visually which atoms you are deleting/replacing).

Stefaan