Issue with charged adsorption energy calculations

Queries about input and output files, running specific calculations, etc.


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jess_white
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Issue with charged adsorption energy calculations

#1 Post by jess_white » Tue Apr 29, 2025 5:19 am

Hi,

I am having some issues with using charged cells for adsorption energies.

Is it correct that the adsorption energy will be:

Ead = charged adsorbate on mineral surface energy - energy of charged adsorbate - energy of mineral surface

I think the issue is the charged adsorbate on the mineral surface energy which I will attach on this thread. Maybe the INCAR doesn't make sense? I changed the NELECT to have 2 more electrons as carbonate has a charge of 2-.

Many thanks,
Jess

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fabien_tran1
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Re: Issue with charged adsorption energy calculations

#2 Post by fabien_tran1 » Fri May 02, 2025 11:13 am

Hi,

Calculations on charged slabs are not trivial. As mentioned at NELECT and Electrostatic_corrections, the total energy does not converge with respect to the size of the vacuum.

However, note that the KERNEL_TRUNCATION/LTRUNCATE tag, that allows to switch off the electrostatic interactions along non-periodic dimensions, is available since VASP.6.5.0 (with a bug corrected in VASP.6.5.1). That may well provide a solution to your problem. Discussions on the kernel-truncation method can be found at:
wiki/index.php/Charged_systems_with_den ... nal_theory
forum/viewtopic.php?t=19937
forum/viewtopic.php?t=19968


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