Yes. Ideally, you would need to optimize the molecule in its ga phase (isolated molecule); optimize (cell+atomic positions) the bulk material and then using those lattice parameters, create a surface and then optimize only the atomic positions of the top few layers. In my case, I was trying to reproduce a result of the paper, so I just followed what they did.
Nice ... Is it possible to calculate the charge transfer (i.e., no. of electrons transferred during the physisorption process) and adsorption energy using Burai??
Unfortunately, you can't do it directly with burai. You would need to run a few potprocessing calculations and then also utilize external scripts/software.
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This has been really helpful. Thanks a lot.
Very nice, explanation and relating tutorial to letreture is a brilliant way ❤
Very well explained. Kindly assist Gibbs free energy surface calculations for quantum espresso.
Good one. Nice. Could you inform how to find interstitial sites and Bader charge using Quantum Espresso? Any tutorial would be great.
Hi. Nice video. I am trying to do scf calculations for CuBi2O4 but unable to do that I am getting an error
very nice tutorial. could you make adsorption energies of OH− molecules NiO?
Hi
Is relax calculation need to perform for all three structure?
Yes. Ideally, you would need to optimize the molecule in its ga phase (isolated molecule); optimize (cell+atomic positions) the bulk material and then using those lattice parameters, create a surface and then optimize only the atomic positions of the top few layers.
In my case, I was trying to reproduce a result of the paper, so I just followed what they did.
Nice ... Is it possible to calculate the charge transfer (i.e., no. of electrons transferred during the physisorption process) and adsorption energy using Burai??
Unfortunately, you can't do it directly with burai. You would need to run a few potprocessing calculations and then also utilize external scripts/software.