[Wien] energy parameter in the case.in1 can be adjusted based on what parameters ?

[Peter Blaha]

> 1. In addition of the Zn K edge in the bulk of ZnO, I want to simulate
> Zn K edge in the sheet of ZnO, *in a different process*. I constructed
> ZnO sheet with increasing the lattice parameter in the z-direction and
> relaxing it.

But why would you do this in such a large unit cell ??

>
> 2. The automatically determined RMT of Zn atoms in wien2k (1.9 a.u.)
> lead to leak out the valence charge. With a 2.2 a.u. RMT, this is
> rectified. Therefore, in order to prevent the overlapping of atomic
> spheres, I have to decrease the RMT of O atoms.

a "valence" charge always leaks out. And a core charge of Zn does not 
leak out with 1.9 bohr.

>
> 3. By means of the energy parameter -1.3 for 3d electrons of Zn atom,
> the scf iterations show a high fluctuation in charge density for ZnO
> *sheet*, bot no in the case of ZnO *bulk*.
>
> Does only an increase in RMT of O atoms rectify the problem in the Zn K
> edge in *sheet* structure?

In a supercell with many atoms there is naturally a much larger freedom 
to distribute charge between the different non-equivalent atoms and such 
fluctuations happen.

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671