[Wien] Fe nano-crystal

[Lyudmila Dobysheva]

22.04.2016 13:12, DibyaR Prakash wrote:
> I have created a  Fe nano-crystal from a supercell method 3x3x3 with 10
> Angstrom Vacuum along x y and z-axis. The calculation of DOS shows an
> energy band gap in both the spin channel, a figure of totals DOS has
> been attached.
...
> I am not sure whether these results are accurate or not I just want to
> know am I going correct or not? How to confirm the result of Fe-nano
> crystal, calculated from wien2k (DFT) ?

The problem of "whether your calculation model correctly describes real 
objects or not" is the most important one. It can be solved by analogy, 
I'd say that no other way exists.

Though, if somebody knows other way I'd like to know it also, very much.

By the way there was no a promised figure of total DOS in the letter, it 
would be interesting.

Large magnetic moments of Fe look not surprising for me, for Fe atom at 
Cu surface I had 3.05 mu_B

I imply that you have conduct relaxation of atoms and lattice (?).

Best wishes
   Lyudmila Dobysheva
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