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
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_______________________________________________
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)
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