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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