Let E_Fermi be the Fermi energy found in case.scf2 and let E_rubbish be the
shift you want to apply
IF (E > E_Fermi) E = E + E_rubbish
or
IF ( E - E_Fermi > 0.0) E = E + E_rubbish
This or something similar can usually be done with every plotting program
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von YOOSOO YI
[yiyoosoo@gmail.com]
Gesendet: Montag, 18. Juli 2016 07:25
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Question about the SCISSORS operation on the calculated density
of states
Dear all,
I have a simple question about applying the SCISSORS operation to the density
of states (DOS). I have calculated the density of states for relatively simple
Mg-silicates in crystalline phases. After that I tried to find a way to apply
the SCISSORS operation to the calculated DOS, i.e. a rigid shift of conduction
band to a higher energy region.
I have found that KRAM program can apply the SCISSORS operation to the
conduction band to obtain reliable optical properties (using OPTIC, JOINT and
KRAM). KRAM can generate the case.epsilon, case.sigmak, case.eloss, and
case.sumrules, but it does not seem to be possible to calculate the DOS with a
shifted conduction band according to the arbitrary defined SCISSORS parameter.
However, I cannot find a procedure for applying the SCISSORS operation to the
calculated DOS.
What I want to do is just shift the conduction band in the calculated DOS to a
higher energy region, not calculating optical properties of the target
material. How can I apply the SCSSORS operation on the calculated DOS using
WIEN2k?
Sincerely, YOOSOO
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