[Wien] Vacncey

[Stefaan Cottenier]

> I am traying to setup a suppercell from InP to calculate the energy
> level of a 
> vacncey. 
> 
> I used the supercell program to generate the struct file (2x2x2). I
> removed 
> one atom. I displacement ( or label the atoms) to have an
> inequivalent atoms.
> I start the initialization , it is ok until lstart, where I got the
> message in 
> the initialize cal. home page 
> 
> edit inst
> error *.inst not consistent with Z
> edit *.inst and rerun lstart afterwards or change Z 
> 
> So what sholud I do ?

Your case.inst is still tailored to your previous case.struct. 
Run 'instgen' from the command line (and read about the meaning of 
case.inst in the section 'lstart' in the UG + look at your case.inst 
before and after running 'instgen' : that will teach you what is 
happening).

Stefaan