[QE-users] Adsorption calculation using Quantum ESPRESSO

[Akhil g.nair]

Dear QE users,
I was trying to calculate the adsorption energy of Cl on Cr2O3 using the following methodology :
"Adsorption calcs using Quantum ESPRESSO"


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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...
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However, the values always come out to be negative. As per the literature [Redirecting], Cl adsorption on Cr2O3 should have positive energy.

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Redirecting


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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 NairResearch scholarHBNI, India
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