> >>> Fri, 14 Mar 2008 B. Yanchitsky has written:
> Atom name Z E[1]-E[i] (eV)
> Be(hcp)4 -4.01952760
> Al(fcc) 13 -9.1210168
> Cu(fcc) 29 -32.5998664
> Au(fcc) 79 -57.3670440
> this is just wrong, interatomic potential is something like 0.01-0.1
I have not followed in detail the sometimes unclear discussions on that topic,
but I doubt that energy zeros or supercell sizes for single atoms are a "real"
issue (the latter may be both, a fundamental and a numerical issue, when you
need superior precision, but not for "normal" accuracy).
lstart
Heinz Haas wrote:
>> Lyudmila Dobysheva wrote:
>>> Tuesday 11 March 2008 21:02 B. Yanchitsky has written:
Ev_super = E[N-1] - (N-1)*E[1]. (1)
Ev_atom = Ei - E[1]. (2)
>>> I cannot quite catch the problem: do you expect these values equal?
>
> You are absolut
> Lyudmila Dobysheva wrote:
> > Tuesday 11 March 2008 21:02 B. Yanchitsky has written:
> >> Ev_super = E[N-1] - (N-1)*E[1]. (1)
> >> Ev_atom = Ei - E[1]. (2)
> >
> > I cannot quite catch the problem: do you expect these values equal?
You are absolutely right:
(1) give
Lyudmila Dobysheva wrote:
> Tuesday 11 March 2008 21:02 B. Yanchitsky has written:
>> Ev_super = E[N-1] - (N-1)*E[1]. (1)
>> Ev_atom = Ei - E[1]. (2)
>
> I cannot quite catch the problem: do you expect these values equal?
> If you multiply by n-1
> (N-1)Ev_atom
Tuesday 11 March 2008 21:02 B. Yanchitsky has written:
> Ev_super = E[N-1] - (N-1)*E[1]. (1)
> Ev_atom = Ei - E[1]. (2)
I cannot quite catch the problem: do you expect these values equal?
If you multiply by n-1
(N-1)Ev_atom = (N-1)Ei - (N-1)E[1]. (2')
Dear wien users,
I'd like to calculate a binding energy of a defect in crystal lattice, for
example
vacancy (hole). The system is hcp be, and I do not count for any effects of
lattice distortions,
and vibrations.
The first way is through a supercell approach,
the supercell should be quite big to
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