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Results tagged with vasp
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user 990
Questions about or related to the Vienna ab-initio Simulation Package (VASP).
21
votes
2
answers
384
views
Semi-infinite surfaces for adsorption: a valid approach?
I'm currently trying to surface reaction of small molecules on metal oxides in VASP. Several papers I've read have approached surface energy calculations in a variety of ways. … Any paper recommendations welcome to, I found the Fiorentini and Methfessel paper in a discussion on the VASP forum.
Fiorentini, V., & Methfessel, M. (1996). …
- 411
10
votes
0
answers
95
views
Converge number of layers of atoms or number of unit cells for adsorption calculations? [closed]
I'm trying to calculate the adsorption energies of various adsorbates on Fe2O3 surfaces (although, with there being many possible surfaces for Fe2O3 it is quite complex, but that's for another time... …
- 411