Dear All,
Thank you very much for answering my query. I have been trying to reproduce
the TDOS for a reported half metallic system, as well, and the Fermi level
in this case is lying in a region with non-zero DOS for both the spins,
even though the DOS looks the same as reported in published data.
A Fermi level is *only* well defined for metallic systems where there are
no band-gabs. When determining the Fermi level for gabbed materials it may
be arbitrarily chosen in the gabbed region.
Often one chooses the fermi level to lie *exactly* in the middle of the
gab. However you have to manually
You can't change/fix were the Fermi level is. The Fermi level is the
electron chemical potential, so it depends on the number of electrons in
the system.
What some people does is to "normalize" it to zero, but this doesn't change
its relative position to the bands.
They only thing that occurs no
e, the Fermi level is in the gap, it will not
>make any difference to the physical properties such as DoS.
Thanks & Regards
Afsal
From: "Sunetra Das"
To: siesta-l@uam.es
Sent: Thursday, February 1, 2018 5:12:40 PM
Subject: [SIESTA-L] Bands at lower energies
Dear all S
Dear all Siesta users,
I am trying to calculate and reproduce the band structure for a certain 2D
system. The band structure of the system has already been calculated using
a different software and published. Even though the band structure remains
the same when calculated using Siesta, the bands a
