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

[Hajar Nejati]

Oh, I was wrong!You are right! For the z-direction, it is not accepltable for increasing the dimension. A 3*3*1 supercell is reasonable.

Yes, "core" charge in a sphere. But, with RMT=1.9, core charge leaks out! (in WIEN2k-12). Why?

Thank you so much Dr. Blaha
I attempt to a presice calculation, from scratch. Then, if a problem was occurred, I ask my questions.
The best for you
      From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
 To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
 Sent: Monday, November 3, 2014 7:03 PM
 Subject: Re: [Wien] energy parameter in the case.in1 can be adjusted based on what parameters ?
   
> 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


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