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 <vivek...@gmail.com> wrote: > > 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 to other DFT results that have > previously been published using VASP code and etc? > > Kind Regards, > Vivek C > > > > __________________________________ > > Vivek Christhunathan > > PhD researcher > > Mechanical Engineering > > College of Engineering and Informatics > > Alice Perry Engineering Building > > National University of Ireland Galway, Ireland > > E-mail: v.christhunath...@nuigalway.ie <mailto:v.christhunath...@nuigalway.ie> > Phone: +353 899811181, +91 9600752742 > > > > On Fri, Apr 29, 2022 at 11:41 AM Vivek Christhunathan <vivek...@gmail.com > <mailto:vivek...@gmail.com>> wrote: > 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 make use of turbo_eels.x method to produce the graph such as > "Wavelength (nm) vs Absorption" to study the absorption properties of the > material. Because others have studied/predicted their materials absorption > properties using the wavelength graph. I want to compare my absorption > properties with them. > > Kind Regards, > Vivek C > > > > __________________________________ > > Vivek Christhunathan > > PhD researcher > > Mechanical Engineering > > College of Engineering and Informatics > > Alice Perry Engineering Building > > National University of Ireland Galway, Ireland > > E-mail: v.christhunath...@nuigalway.ie <mailto:v.christhunath...@nuigalway.ie> > Phone: +353 899811181, +91 9600752742 > > > > On Wed, Apr 27, 2022 at 10:15 PM Vivek Christhunathan <vivek...@gmail.com > <mailto:vivek...@gmail.com>> wrote: > 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, etc). To study the > absorption spectrum of TiO2, I used turbo_eels.x method and produced fine > graphs (wavelength vs absorption) whose values (such as maximum absorption > point and absorption edge) are in good agreement with existing DFT work. > > I'm wondering if I can use this absorption spectrum results in a research > paper. If any of you have done something similar (such as developing an > absorption spectrum using the turbo_eels.x approach) in your DFT work and had > it published in a journal, I request you please email me with more details so > that I can use it for citation. It would be very helpful for me in my > research. > > Thanking you. > > Kind Regards, > Vivek Christhunathan > > PhD researcher > > Mechanical Engineering > > College of Engineering and Informatics > > Alice Perry Engineering Building > > National University of Ireland Galway, Ireland > > E-mail: v.christhunath...@nuigalway.ie <mailto:v.christhunath...@nuigalway.ie> > Phone: +353 899811181, +91 9600752742 > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users — Stefano Baroni - Trieste — http://stefano.baroni.me <http://stefano.baroni.me/>
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
