Re: [QE-users] Reg - Absorption spectrum study

[Stefano Baroni]

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 = 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 
> Phone: +353 899811181, +91 9600752742
> 
> 
> 
> On Fri, Apr 29, 2022 at 11:41 AM Vivek Christhunathan  > 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 
> Phone: +353 899811181, +91 9600752742
> 
> 
> 
> On Wed, Apr 27, 2022 at 10:15 PM Vivek Christhunathan  > 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 
> 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 
 




___
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

Re: [QE-users] Reg - Absorption spectrum study

[Vivek Christhunathan]

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
Phone: +353 899811181, +91 9600752742



On Fri, Apr 29, 2022 at 11:41 AM Vivek Christhunathan 
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
> Phone: +353 899811181, +91 9600752742
>
>
>
> On Wed, Apr 27, 2022 at 10:15 PM Vivek Christhunathan 
> 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
>> 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

Re: [QE-users] Reg - Absorption spectrum study

[Stefano Baroni]

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 code is 
strongly advised to study before even thinking of doing a quantum mechanics 
calculation of any sort. Stefano Baroni

> On 29 Apr 2022, at 12:41, Vivek Christhunathan  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 
> Phone: +353 899811181, +91 9600752742
> 
> 
> 
> On Wed, Apr 27, 2022 at 10:15 PM Vivek Christhunathan  > 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 
> 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 
 




___
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

Re: [QE-users] Reg - Absorption spectrum study

[Vivek Christhunathan]

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
Phone: +353 899811181, +91 9600752742



On Wed, Apr 27, 2022 at 10:15 PM Vivek Christhunathan 
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
> 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

Re: [QE-users] Reg - Absorption spectrum study

[Iurii TIMROV via users]

Dear Vivek,


I used turbo_eels.x to compute the absorption spectrum (Im(eps)) for bulk Bi: 
https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.3.033210



Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

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 - Absorption spectrum study

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
Phone: +353 899811181, +91 9600752742
[https://docs.google.com/uc?export=download=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ]
___
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