Dear Sunetra Das,
>From your mail I understand that the system is a semiconductor. So, from my
>understanding, as far as the Fermi level lies in the gap (between valence and
>conduction band), the difference really does not matter. Since in both your
>case and in the published case, the Fermi level is in the gap, it will not
>make any difference to the physical properties such as DoS.
Thanks & Regards
From: "Sunetra Das" <sunetra.das...@gmail.com>
Sent: Thursday, February 1, 2018 5:12:40 PM
Subject: [SIESTA-L] Bands at lower energies
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 are forming at lower energy values
with respect to the Fermi level.
How to correct this mismatch and get the bands at their correct energies? In my
calculation the Fermi level lies near the conduction band whereas in the
already published data the Fermi level lies very close to the valence band. Is
there any way to correct for this discrepancy?
The calculations have been performaned in GGA-PBE exchange correlation
functional as was done in published data.
Any suggestion is humbly appreciated.