User contributions for Csheldon
27 June 2024
- 14:0214:02, 27 June 2024 diff hist 0 Pulay stress No edit summary
- 14:0114:01, 27 June 2024 diff hist 0 Pulay stress No edit summary
- 14:0014:00, 27 June 2024 diff hist +212 Pulay stress No edit summary
- 13:5313:53, 27 June 2024 diff hist +11 Pulay stress →Calculating in VASP
- 13:5213:52, 27 June 2024 diff hist −1 Pulay stress No edit summary
- 13:5013:50, 27 June 2024 diff hist +8 Pulay stress No edit summary
- 13:4913:49, 27 June 2024 diff hist −133 Pulay stress No edit summary
- 13:4313:43, 27 June 2024 diff hist −73 Pulay stress No edit summary
- 13:4213:42, 27 June 2024 diff hist +268 Template:Cite No edit summary
- 13:3313:33, 27 June 2024 diff hist −13 Pulay stress No edit summary
- 13:1713:17, 27 June 2024 diff hist −1 Pulay stress No edit summary
- 13:1613:16, 27 June 2024 diff hist +473 Pulay stress No edit summary
- 13:1213:12, 27 June 2024 diff hist +100 N File:Kpoint comp.png Total energy vs lattice paramter of diamond. 250 eV energy cutoff. Two k-point meshes.
- 13:1113:11, 27 June 2024 diff hist +98 N File:ENCUT comp.png Total energy vs lattice paramter of diamond. 2x2x1 k-point mesh. Two energy cutoffs.
- 12:5212:52, 27 June 2024 diff hist +7,819 N Pulay stress Created page with "Pseudopotential calculations are performed to calculate the energy of a cell using a finite number of plane waves and a finite number of k-points. When comparing between cells of different sizes, this results in them each having different plane wave basis sets. This would be solved by using an infinite number of k-points and plane waves. In practice, a large enough plane wave energy cutoff and number of k-points leads to converged energies. However, when the basis set is..."
