Hi,
I am very sorry for the relatively unrelated question, but I always use
gnuplot to for plotting, but I do not know how to set fermi level on the
x-axis to zero in gnuplot or what is the comment to shift the point on
x-axis?
I would be grateful if expert Siesta users kindly help me on this
If you're using a script for producing a publication-quality plot, inside
the script you can do
ef=3.4567
set xzeroaxis
plot 'mydata.dat' u ($1+ef):2
otherwise you can simply do, on the command line of gnuplot:
plot 'mydata.dat' u ($1+3.4567):2
and voilà, you have a shifted x-axis with the
-
From: Oleksandr Voznyy [mailto:[EMAIL PROTECTED]
Sent: Tuesday, February 06, 2007 9:21 AM
To: A.S.
Subject: Re: [SIESTA-L] Fermi level in Siesta
The zero-energy level in Siesta is defined as
the mean value over the unit cell of the delta V_H, defined in Section 4
of the technical paper of Siesta
Dear Andrey,
I do not know whiuch the energy reference chosen
by Siesta, but actually you shouldn't care.
Whatever this choice might be, it is by definition
arbitrary. As you correctly state, once you refer
your eigenvalues to the calculated
we-don't-know-how Fermi level, you'll obtain
Hi Siesta users,
I am wondering if anyone knows why the Fermi energy computed by Siesta comes
out to be negative? Where does Siesta count the energy from? - I am sure, it
does not count it from the ground state. At the same time, the computed bands
are very similar between Siesta and other
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
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
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
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
On Tue, 26 Sep 2006, Marcos Verissimo Alves wrote:
| Hi Andrei,
|
| Your answer to Swaroop got me relieved, because I wasn't getting the same
| for my spin-polarized calculations... However, regarding his question:
| then the Fermi level for a plot of the total DOS (DOS_{up}+DOS_{down})
| would
Hi Andrei,
Your answer to Swaroop got me relieved, because I wasn't getting the same
for my spin-polarized calculations... However, regarding his question:
then the Fermi level for a plot of the total DOS (DOS_{up}+DOS_{down})
would be just the highest of the two Fermi levels, correct?
Marcos
On Mon, 25 Sep 2006, Sairam Swaroop wrote:
| Dear siesta users
|
| I am running a spin polarized calculation and get two fermi energies for
| fermi up and fermi down. How do i calculate the fermi level for a DOS
| plot. Is it the average of these two levels..
|
| thanks
|
| swaroop
Dear
Dear siesta users
I am running a spin polarized calculation and get two fermi energies for
fermi up and fermi down. How do i calculate the fermi level for a DOS
plot. Is it the average of these two levels..
thanks
swaroop
--
M.Sairam Swaroop
Theoretical Sciences Unit
JNCASR,Jakkur
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