[Wien] Question about the SCISSORS operation on the calculated density of states

[Fecher, Gerhard]

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-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von YOOSOO YI [yiyoosoo.snu at gmail.com]
Gesendet: Montag, 18. Juli 2016 07:25
An: wien at 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