4 votes

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 ...
Stephen's user avatar
  • 721
4 votes

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 ...
Hayden S's user avatar
  • 840
3 votes

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 ...
Nana Kofi Boakye's user avatar
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' ...
Salvios's user avatar
  • 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 ...
Nike Dattani's user avatar
  • 33.1k

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