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13:13, 10 September 2024 User account Wwolf talk contribs was created by Vaspmaster talk contribs
12:10, 9 September 2024 Huebsch talk contribs moved page Talk:Monopole Dipole and Quadrupole Corrections to Talk:Electrostatic corrections
12:10, 9 September 2024 Huebsch talk contribs moved page Monopole Dipole and Quadrupole Corrections to Electrostatic corrections
10:01, 30 August 2024 User account Ahampel talk contribs was created by Vaspmaster talk contribs
14:57, 29 August 2024 Karsai talk contribs created page ML LUSE NAMES (Created page with "{{DISPLAYTITLE:ML_LUSE_NAMES}} {{TAGDEF|ML_LUSE_NAMES|[logical]|.FALSE.}} Description: Decides whether trainings structures are additionally subdivided into groupes internally due to their structure name. ---- == Related tags and articles == {{TAG|ML_LMLFF}}, {{TAG|ML_WTOTEN}}, {{TAG|ML_WTIFOR}}, {{TAG|ML_WTSIF}}, {{TAG|ML_IWEIGHT}} {{sc|ML_IWEIGHT|Examples|Examples that use this tag}} ---- Category:INCAR tag Category:Machine-learned force fields")
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)
09:53, 15 July 2024 Vaspmaster talk contribs deleted page Construction:Charge sloshing (Moved into main namespace)
09:52, 15 July 2024 Vaspmaster talk contribs created page Charge sloshing (Created page with "600px|thumb|Fig. 1: A handwaving illustration of charge sloshing. A very handwaving illustration of the phenomenon of charge sloshing during the electronic optimization is shown in Fig. 1: * Suppose we have a system with two chemically identical sites (Site 1 and 2), and suppose that in step ''N'' of the electronic optimization the situation is as follows: : At the beginning of iteration ''N'', Site 1 is occupied by 2 electrons, Site 2 is empty....")
11:42, 12 July 2024 Vaspmaster talk contribs created page Construction:Charge sloshing (Created page with "600px|thumb|Fig. 1: Charge sloshing")
11:38, 12 July 2024 Vaspmaster talk contribs created page File:Sloshing1.png
11:38, 12 July 2024 Vaspmaster talk contribs uploaded File:Sloshing1.png
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)
10:41, 28 June 2024 Vaspmaster talk contribs created page Talk:Direct optimization of the orbitals (Created page with "* Add a sentence about incorporating the orthogonality constraints into the free energy functional (by Langrangian multipliers). The gradient mentioned on this page is not the gradient of the free energy, but of a Langrangian.")
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...")