Calculating Formation Energy

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ey

Calculating Formation Energy

#1 Post by ey » Mon Jun 22, 2009 1:07 pm

Hello dear Vasp users;
I want to calculate formation energy of defects -for now- without corrections. i hope to get a qualitative calculation; because the band gap and super-cell corrections seemed as a next step to me.

Here what I've understood about the process:

1. After optimizing the geometry of neutral host and getting total energy of the supercell,
2. then the defect is added to the structure and re-optimization is done.
3. If the defect causes a net charge, NELECT flag is used to get charged super-cell, we get a new total energy from this calculation.
4. The defect atom is put in a large cell (or an elemental lattice) to get its energy

Formation energy is 3-1+4 ?
What should we add to this calculation?

How can we calculate the chemical potentials of defects ?

Thank you for advance

<span class='smallblacktext'>[ Edited ]</span>
Last edited by ey on Mon Jun 22, 2009 1:07 pm, edited 1 time in total.

support_vasp
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Re: Calculating Formation Energy

#2 Post by support_vasp » Wed Sep 11, 2024 2:05 pm

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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