All public logs
Combined display of all available logs of VASP Wiki. You can narrow down the view by selecting a log type, the username (case-sensitive), or the affected page (also case-sensitive).
- 08:05, 18 October 2024 Csheldon talk contribs uploaded File:IDM.png (IDM plot from Tomas Bucko)
- 08:04, 18 October 2024 Csheldon talk contribs created page File:IRC.png (IRC plot from Tomas Bucko)
- 08:04, 18 October 2024 Csheldon talk contribs uploaded File:IRC.png (IRC plot from Tomas Bucko)
- 09:14, 15 October 2024 Csheldon talk contribs created page File:NEB.png
- 09:14, 15 October 2024 Csheldon talk contribs uploaded File:NEB.png
- 08:26, 15 October 2024 Csheldon talk contribs uploaded a new version of File:Transition state pathway.png
- 07:27, 15 October 2024 Csheldon talk contribs uploaded a new version of File:Transition state pathway.png
- 07:14, 15 October 2024 Csheldon talk contribs uploaded a new version of File:Transition state pathway.png
- 15:04, 14 October 2024 Csheldon talk contribs created page File:Transition state pathway.png (Cl- + CH3Cl --> ClCH3 + Cl- reaction profile with reactants and products)
- 15:04, 14 October 2024 Csheldon talk contribs uploaded File:Transition state pathway.png (Cl- + CH3Cl --> ClCH3 + Cl- reaction profile with reactants and products)
- 11:40, 10 October 2024 Csheldon talk contribs moved page Construction:VASP for chemists to Construction:VASP from Gaussian type orbitals
- 13:53, 13 August 2024 Csheldon talk contribs moved page Construction:Born effective charges to Construction:VASP for chemists
- 12:43, 13 August 2024 Csheldon talk contribs moved page Construction:Pulay stress to Pulay stress
- 12:42, 13 August 2024 Csheldon talk contribs moved page Construction:Volume relaxation to Volume relaxation (Finished - ready to be move from construction)
- 12:20, 31 July 2024 Csheldon talk contribs uploaded a new version of File:Shape pulay grids.png
- 12:20, 31 July 2024 Csheldon talk contribs uploaded a new version of File:Pulay stress grids.png
- 15:20, 30 July 2024 Csheldon talk contribs created page Construction:Born effective charges (Created page with "Born effective charges # https://journals.aps.org/prb/abstract/10.1103/PhysRevB.58.6224 Equation: ::<math> Z_{\kappa,\beta\alpha}^* =\Omega_0\frac{\partial \mathcal{P}_{\mathrm{mac},\beta}}{\partial \tau_{\kappa,\alpha}(\textbf{q=0})} =\Omega_0\frac{\partial F_{\kappa,\alpha}}{\partial \mathcal{E}_\beta} \qquad {\alpha,\beta=x,y,z,}. </math> # https://journals.aps.org/prb/abstract/10.1103/PhysRevB.55.10355 = Introduction = Insert something from paper/ thesis then...")
- 15:07, 30 July 2024 Csheldon talk contribs created page Born effective charges (Created page with "Born effective charges https://journals.aps.org/prb/abstract/10.1103/PhysRevB.58.6224 Equation: ::<math> Z_{\kappa,\beta\alpha}=\Omega_0 \epsilon^\infty_{ij}=\delta_{ij}+ \frac{4\pi}{\epsilon_0}\frac{\partial P_i}{\partial \mathcal{E}_j} \qquad {i,j=x,y,z}. </math> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.55.10355 = Introduction = Insert something from paper/ thesis then edit MIND THAT VASP outputs it oddly? = Calculating = Taken from Dielctric...")
- 15:03, 29 July 2024 Csheldon talk contribs uploaded a new version of File:Pulay stress grids.png (added lattice parameters)
- 14:35, 29 July 2024 Csheldon talk contribs uploaded a new version of File:Pulay stress grids.png (Added a few more labels)
- 14:29, 29 July 2024 Csheldon talk contribs uploaded a new version of File:Shape pulay grids.png (add lattice vectors)
- 13:59, 29 July 2024 Csheldon talk contribs created page File:Shape pulay grids.png (Change in G-vectors when shape changes and is reset)
- 13:59, 29 July 2024 Csheldon talk contribs uploaded File:Shape pulay grids.png (Change in G-vectors when shape changes and is reset)
- 09:23, 29 July 2024 Csheldon talk contribs created page File:Pulay stress grids.png (New .png version Illustration of volume change on grids, plane wave cutoff, and number of plane waves.)
- 09:23, 29 July 2024 Csheldon talk contribs uploaded File:Pulay stress grids.png (New .png version Illustration of volume change on grids, plane wave cutoff, and number of plane waves.)
- 15:56, 25 July 2024 Csheldon talk contribs created page File:Pulay Stress Grids.jpg (Illustration of volume change on grids, plane wave cutoff, and number of plane waves.)
- 15:56, 25 July 2024 Csheldon talk contribs uploaded File:Pulay Stress Grids.jpg (Illustration of volume change on grids, plane wave cutoff, and number of plane waves.)
- 15:37, 25 July 2024 Csheldon talk contribs created page Construction:Volume relaxation (Created page with "Pulay stress is unphysical stress coming from unconverged calculations with respect to basis set. It distorts the cell structure, decreasing it from the equilibrium volume and resulting in jagged energy vs. volume curves, cf. Figures 1 and 2. In this article, the computational origin of this is briefly discussed, and then solutions for correcting the Pulay stress. It is important to note that problems due to the Pulay stress can often be neglected if only volume-conservi...")
- 09:55, 18 July 2024 Csheldon talk contribs uploaded a new version of File:Pressure energy volume.png
- 09:52, 18 July 2024 Csheldon talk contribs uploaded a new version of File:ENCUT comp.png
- 09:52, 18 July 2024 Csheldon talk contribs uploaded a new version of File:Kpoint comp.png
- 12:40, 17 July 2024 Csheldon talk contribs uploaded a new version of File:Pressure energy volume.png (Changed min to eq and stated that it is absolute pressure, not pressure that is plotted)
- 12:32, 17 July 2024 Csheldon talk contribs created page File:Pressure energy volume.png (Figure plotting pressure and total energy of separate y-axes, with lattice parameter on the x. This is for two different energy cutoffs, one with Pulay stress and one without. Diamond 2x2x2 k-point mesh)
- 12:32, 17 July 2024 Csheldon talk contribs uploaded File:Pressure energy volume.png (Figure plotting pressure and total energy of separate y-axes, with lattice parameter on the x. This is for two different energy cutoffs, one with Pulay stress and one without. Diamond 2x2x2 k-point mesh)
- 08:44, 8 July 2024 Csheldon talk contribs uploaded a new version of File:Kpoint comp.png
- 08:44, 8 July 2024 Csheldon talk contribs uploaded a new version of File:ENCUT comp.png
- 07:17, 5 July 2024 Csheldon talk contribs uploaded a new version of File:Kpoint comp.png (Increased font size)
- 07:15, 5 July 2024 Csheldon talk contribs uploaded a new version of File:ENCUT comp.png (Increased font size)
- 15:42, 4 July 2024 Csheldon talk contribs uploaded a new version of File:Kpoint comp.png (Corrected legend labels)
- 15:39, 4 July 2024 Csheldon talk contribs uploaded a new version of File:Kpoint comp.png (VASP colours + no caps in legend)
- 15:38, 4 July 2024 Csheldon talk contribs uploaded a new version of File:ENCUT comp.png (VASP colours)
- 15:08, 4 July 2024 Csheldon talk contribs uploaded a new version of File:Kpoint comp.png (Larger image and font)
- 15:08, 4 July 2024 Csheldon talk contribs uploaded a new version of File:ENCUT comp.png (Size of font and image)
- 15:15, 27 June 2024 Csheldon talk contribs uploaded a new version of File:ENCUT comp.png (Correctly labelled legend)
- 14:41, 27 June 2024 Csheldon talk contribs uploaded a new version of File:Kpoint comp.png (Larger scales)
- 13:12, 27 June 2024 Csheldon talk contribs created page File:Kpoint comp.png (Total energy vs lattice paramter of diamond. 250 eV energy cutoff. Two k-point meshes.)
- 13:12, 27 June 2024 Csheldon talk contribs uploaded File:Kpoint comp.png (Total energy vs lattice paramter of diamond. 250 eV energy cutoff. Two k-point meshes.)
- 13:11, 27 June 2024 Csheldon talk contribs created page File:ENCUT comp.png (Total energy vs lattice paramter of diamond. 2x2x1 k-point mesh. Two energy cutoffs.)
- 13:11, 27 June 2024 Csheldon talk contribs uploaded File:ENCUT comp.png (Total energy vs lattice paramter of diamond. 2x2x1 k-point mesh. Two energy cutoffs.)
- 12:52, 27 June 2024 Csheldon talk contribs created page Construction: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...")
