It depends on the level of theory implemented in the codes you want to compare
with. SB
> On 29 Apr 2022, at 14:09, Vivek Christhunathan wrote:
>
> Dear Stefano Baroni,
>
> I apologise for not conveying the message clearly. To convert energy (eV) to
> wavelength (nm), I used the formula (nm
Dear Stefano Baroni,
I apologise for not conveying the message clearly. To convert energy (eV)
to wavelength (nm), I used the formula (nm = hc/eV), and I even made graphs
like "Wavelength vs Absorption". My main concern is that if I use this
approach (eels.x), will I be able to compare my results
I am very sorry to seem even ruder than I am, but it does not take any
sophisticated code to convert an energy to a wavelength. A pocket calculator
(or even paper and pencil) would do. This is explained in every elementary
textbook in quantum mechanics that every user of every sophisticated
Dear Iurii,
Thank you very much for your prompt response.
The provided paper is very useful. I have gone through the paper and the
absorption graph of "Photon energy (eV) vs Absorption", but the study I am
doing will require "Wavelength (nm) vs Absorption". I want your thoughts
on, if I can
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From: users on behalf of Vivek
Christhunathan
Sent: Wednesday, April 27, 2022 11:15:21 PM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] Reg
Hello Everyone,
I tried to predict the absorption spectrum properties of pure and TM
cations -doped TiO2 by using turbo_davidson, turbo_lanczos, and epsilon.x
methods. But I could not bring results due to multiple issues with TDDFT
(i.e., PPs issues and metallic properties of the material issues,
