Hi,
Physically speaking, the concept of Fermi energy of a semiconductor does not
make much sense, since you have a filled valence band and an empty
conduction band. The Fermi level is defined by the condition that you have
exactly n electrons occupying states below it. The smearing is then done
a
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Subject: Re: [SIESTA-L] Fermi level and k-grid
On Wed, 10 Jan 2007, Oleksandr Voznyy wrote:
| > The Fermi level is normally calculated by setting the cumulative
| > occupation number of all bands to the number of valence electrons.
|
| As I understand this means that
On Wed, 10 Jan 2007, Oleksandr Voznyy wrote:
| > The Fermi level is normally calculated by setting the cumulative occupation
| > number of all bands to the number of valence electrons.
|
| As I understand this means that Ef in semiconductor would always be
| at the VBM and not in the middle of t
The Fermi level is normally calculated by setting the cumulative occupation
number of all bands to the number of valence electrons.
As I understand this means that Ef in semiconductor would always be
at the VBM and not in the middle of the gap?
How it could happen that Ef appeared somewhere in
On Wed, 10 Jan 2007, Oleksandr Voznyy wrote:
| Hi,
| till recently I though that checking the convergence of total energy vs k-grid
| cutoff is enough.
| However, now I've found that while total energy can be very well converged,
| Fermi level position is not, and requires at least twice denser k-
Hi,
till recently I though that checking the convergence of total energy vs
k-grid cutoff is enough.
However, now I've found that while total energy can be very well
converged, Fermi level position is not, and requires at least twice
denser k-grid (and ~4 times more time).
Here is my example
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