4
votes
Accepted
What is the artifact of the Pt valence density referred to in example04 of the Environ module?
I saw your post on the google group. I guess you haven’t gotten a response there yet. So the problem stems from the fact that pseudopotentials don’t have core electrons. If you were to compute the ...
- 721
4
votes
Accepted
Cohesive Energy of a metal oxide
Calculate the total energy of the unit cell. Take each unique atom from your unit cell and calculate its energy in isolation. Take the full unit cell energy and subtract off the energy of each lone ...
- 840
3
votes
Accepted
Work of Separation
After a long search I finally found the answer I've been looking for. To calculate the work of separation beneath the interface or at any layer you insert a small vacuum for example 5 Angstrom and ...
- 357
3
votes
VASP - suggestion on optimization of interfaced slabs
Thanks to @ShaunHa's reply, which cleverly allows slabs to be stacked in the z-direction, I created a customised (simplified) add_adsorbate function that can stack slabs in the 'x', 'y' or 'z' ...
- 63
1
vote
What is the meaning of a "free energy per unit surface area" vs "pressure" plot?
The graph does show that at high pressures the $\Delta G$ per surface area values are lower, which would usually indicate stability. I agree with you that as the pressure goes lower, the stability ...
- 33.1k
Only top scored, non community-wiki answers of a minimum length are eligible