[Wien] about mini

[Stefaan Cottenier]

>   I'm a beginner to wien2k. When I read the userguide about the mini
> I feel confused about the mini.  It required that x,y,z-delta
> parameters for damped Newton scheme must be repeated for every atom.
> As an example: In  FCC TiC.struct , I put in two atoms Ti(0,0,0) and
> C(0.5,0.5,0.5). How many atoms I should repeat If I need to perform
> mini ?

There is one line in case.inM for every inequivalent position in 
case.struct. For TiC, this means: 2 lines.

> Another question: What kind of structure need to use the  program of
> mini. If use this program , is it used after a scf running?

No. Instead of run_lapw, you start mini (with appropriate options, see 
UG). mini will start several times run_lapw (typically 10 to 30, this 
takes time), because it needs the output of the forces calculated by 
run_lapw in order to know how to move the atoms.

Stefaan