[Wien] Regarding RMT

[Stefaan Cottenier]

> I am facing the problem in RMT valves, when i am doing the
> initialization, so this give me error in RMT's i.e.
> :WARNING:     0.022  I    CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> :WARNING:     ORBITAL: 4P*    -9.908    -9.903
> :WARNING:     ORBITAL:  4P     -9.097    -9.091

(...)

> So i increased
> SELECT ENERGY to separate core and valence states:
>    recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>    ALTERNATIVELY: specify charge localization
>    (between 0.97 and 1.0) to select core state
> from -6.0 to -9.0
> again this was leak out and so i went to structure file it's selected
> RMT was 1.71 so i increased to 2.50. But still RMT leak out.

The error message tells you that you need something more negative than 
-9.908. Adding -ecut -10 to the init_lapw options should work.

Did you use setrmt_lapw to select your RMT values? Better do so.

Carefully check whether your case.struct is right, because such problems 
can be a consequence of unphysical interatomic distances due to a wrong 
case.struct.

Stefaan