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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