User contributions for Csheldon

1 July 2024

• 08:3308:33, 1 July 2024 diff hist −61‎ Pulay stress ‎ →‎Accurate bulk relaxations with internal parameters (one)
• 08:3108:31, 1 July 2024 diff hist +36‎ Pulay stress ‎ →‎Calculating in VASP
• 08:2608:26, 1 July 2024 diff hist +6‎ Pulay stress ‎ →‎Calculating in VASP

27 June 2024

• 15:1615:16, 27 June 2024 diff hist +42‎ Pulay stress ‎No edit summary
• 15:1515:15, 27 June 2024 diff hist 0‎ File:ENCUT comp.png ‎ Csheldon uploaded a new version of File:ENCUT comp.png
• 15:1215:12, 27 June 2024 diff hist −12‎ Pulay stress ‎ →‎Accurate bulk relaxations with internal parameters (one)
• 15:0715:07, 27 June 2024 diff hist +38‎ Pulay stress ‎ →‎Accurate bulk relaxations with internal parameters (two)
• 15:0415:04, 27 June 2024 diff hist 0‎ Pulay stress ‎No edit summary
• 15:0415:04, 27 June 2024 diff hist +5‎ Pulay stress ‎No edit summary
• 15:0415:04, 27 June 2024 diff hist −1‎ Pulay stress ‎No edit summary
• 15:0315:03, 27 June 2024 diff hist +63‎ Pulay stress ‎No edit summary
• 15:0215:02, 27 June 2024 diff hist −45‎ Pulay stress ‎No edit summary
• 14:5914:59, 27 June 2024 diff hist +1‎ Pulay stress ‎ →‎Accurate bulk relaxations with internal parameters (one)
• 14:5814:58, 27 June 2024 diff hist +7‎ Pulay stress ‎ →‎Accurate bulk relaxations with internal parameters (one)
• 14:5814:58, 27 June 2024 diff hist +1‎ Pulay stress ‎No edit summary
• 14:5714:57, 27 June 2024 diff hist +115‎ Pulay stress ‎No edit summary
• 14:5214:52, 27 June 2024 diff hist −664‎ Pulay stress ‎ →‎Accurate bulk relaxations with internal parameters (one)
• 14:4114:41, 27 June 2024 diff hist 0‎ File:Kpoint comp.png ‎ Csheldon uploaded a new version of File:Kpoint comp.png
• 14:3514:35, 27 June 2024 diff hist +10‎ Pulay stress ‎ →‎Calculating in VASP
• 14:3414:34, 27 June 2024 diff hist 0‎ Pulay stress ‎ →‎Calculating in VASP
• 14:3414:34, 27 June 2024 diff hist +7‎ Pulay stress ‎ →‎Calculating in VASP
• 14:3114:31, 27 June 2024 diff hist +2,882‎ Pulay stress ‎No edit summary
• 14:2714:27, 27 June 2024 diff hist +3‎ Pulay stress ‎ →‎Calculating in VASP
• 14:2714:27, 27 June 2024 diff hist +7‎ Pulay stress ‎No edit summary
• 14:2214:22, 27 June 2024 diff hist −1‎ Pulay stress ‎ →‎Calculating in VASP
• 14:1814:18, 27 June 2024 diff hist −26‎ Pulay stress ‎ →‎Accurate bulk relaxations with internal parameters (two)
• 14:1714:17, 27 June 2024 diff hist −97‎ Pulay stress ‎ →‎Accurate bulk relaxations with internal parameters (two)
• 14:1314:13, 27 June 2024 diff hist +18‎ Template:Cite ‎No edit summary
• 14:1214:12, 27 June 2024 diff hist +10‎ Template:Cite ‎No edit summary
• 14:1114:11, 27 June 2024 diff hist +22‎ Pulay stress ‎No edit summary
• 14:1014:10, 27 June 2024 diff hist +142‎ Template:Cite ‎No edit summary
• 14:0914:09, 27 June 2024 diff hist +15‎ Pulay stress ‎No edit summary
• 14:0814:08, 27 June 2024 diff hist −7‎ Pulay stress ‎ →‎Accurate bulk relaxations with internal parameters (two)
• 14:0614:06, 27 June 2024 diff hist +3‎ Pulay stress ‎ →‎Accurate bulk relaxations with internal parameters (one)
• 14:0414:04, 27 June 2024 diff hist −6‎ Pulay stress ‎No edit summary
• 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..."