[QE-users] Adsorption calculation using Quantum ESPRESSO

[Lorenzo Paulatto]

Dear Akhil,

it is impossible to give you advice because you do not provide any 
detail about what you actually did, what you got, and why do you think 
it is not correct. In order to get a precise answer, you have to provide 
at least the full input and output, and summarize the results in a way 
that the experts reading here can understand without having to read 
pages of literature.

kind regards


On 30/08/2024 14:21, Akhil g.nair via users wrote:
> Dear QE users,
>
> I was trying to calculate the adsorption energy of Cl on Cr2O3 using 
> the following methodology :
> "Adsorption calcs using Quantum ESPRESSO 
> <https://mattermodeling.stackexchange.com/questions/9888/adsorption-calcs-using-quantum-espresso>"
>
>
> 	
>
>
> 	
>
>
>     Adsorption calcs using Quantum ESPRESSO
>
> I already built a copper surface using BURAI and I used an SCF 
> calculation to find the total energy of this surf...
>
> <https://mattermodeling.stackexchange.com/questions/9888/adsorption-calcs-using-quantum-espresso>
>
>
> However, the values always come out to be negative. As per the 
> literature [Redirecting 
> <https://doi.org/10.1016/j.actamat.2023.119477>], Cl adsorption on 
> Cr2O3 should have positive energy.
>
>
> 	
>
>
>     Redirecting
>
> <https://doi.org/10.1016/j.actamat.2023.119477>
>
>
> Currently, I am taking the 'Final Energy' at the end of the output 
> file from the QE calculation after the 'relax' calculation.
>
> Please let me know if I should consider any other values or if the 
> calculation methodology needs to be changed.
>
>
> Regards
>
> Akhil Nair
> Research scholar
> HBNI, India
>
> _______________________________________________
> 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 listusers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240830/6f104499/attachment.html>