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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...")
05:52, 17 June 2024 Jona talk contribs created page Construction:VASPML LAMMPS Interface (Created page with "# Quick How-To for experienced **VASP**/**LAMMPS** users 1. Just like in **VASP** pick a template from the `arch` directory and copy it to the base directory, e.g. <code> cp arch/makefile.include.gnu makefile.include </code> 2. Modify the build settings in `makefile.include` according to your system. 3. Compile a patched version of **LAMMPS** with support for **VASP** machine-learned force fields: <code> make lammps -j </code> 4. Switch to the `examples/lammps/CsPbBr3`...")
09:37, 14 June 2024 Miranda.henrique talk contribs created page Construction:Transport coefficients including electron-phonon scattering (Created page with "In the framework of the linearized Boltzman equations, we can compute a few electronic transport observables. The transport coefficients can be evaluated rather straightforwardly under the approximation of the constant relaxation time. The most computationally demanding part of the calculation is the electronic linewidths due to the electron-phonon scattering. As such, it is instructive to start by computing the transport coefficients in the constant-relaxation time appr...")
07:28, 14 June 2024 Jona talk contribs created page Construction:VASPML Fortran-Interface (Created page with "There is a new implementation of VASPML written in a c++. Currently the vasp/c++ interface is only available in the developer's version. The implementation of VASPML can only be executed in the {{TAGO|ML_MODE|RUN}}, when refitting was done beforehand with {{TAGO|ML_MODE|REFIT}}.")
13:54, 13 June 2024 Wolloch talk contribs created page File:STM Graphite exp sim.png (A combination of an experimental (left) STM image of Graphene, and a simulated one (using py4vasp). The experimental image was measured at ambient conditions (at room temperature, and in air), at the Department for Earth and Environmental Sciences, LMU, and Center for NanoScience (CeNS), Munich. The picture is in the public domain and was taken from Wiki Commons: https://commons.wikimedia.org/wiki/File:Graphite_ambient_STM.jpg The simulated image was produced by Michael Wolloch on June 13th...)
13:54, 13 June 2024 Wolloch talk contribs uploaded File:STM Graphite exp sim.png (A combination of an experimental (left) STM image of Graphene, and a simulated one (using py4vasp). The experimental image was measured at ambient conditions (at room temperature, and in air), at the Department for Earth and Environmental Sciences, LMU, and Center for NanoScience (CeNS), Munich. The picture is in the public domain and was taken from Wiki Commons: https://commons.wikimedia.org/wiki/File:Graphite_ambient_STM.jpg The simulated image was produced by Michael Wolloch on June 13th...)
13:16, 13 June 2024 Schlipf talk contribs created page File:Work function.png (Average potential perpendicular to the surface of the system)
13:16, 13 June 2024 Schlipf talk contribs uploaded File:Work function.png (Average potential perpendicular to the surface of the system)
12:57, 13 June 2024 Miranda.henrique talk contribs created page Construction:Bandgap renormalization due to electron-phonon coupling (Created page with "The band-structure renormalization within the nonadiabatic Allen, Heine and Cardona is computed from the real part of the electron self-energy evaluated at the Kohn-Sham eigenvalue. This calculation is activated by default when {{TAG|ELPH_RUN}}=.TRUE. and {{TAG|ELPH_DRIVER}}=EL. For the particular case where we want to determine the bandgap we can compute the self-energy only for the states that form the gap (including all the degenerate states). The selection of these s...")
12:27, 13 June 2024 Wolloch talk contribs moved page Construction:Band-decomposed charge densities to Construction:Partial charge densities and STM simulations (Should be easier to find. Will add a redirect from band-decomposed charge densities)
10:35, 13 June 2024 Schlipf talk contribs created page File:Band.jpg (Band structure plot of energy eigenvalues of orbitals)
10:35, 13 June 2024 Schlipf talk contribs uploaded File:Band.jpg (Band structure plot of energy eigenvalues of orbitals)
08:56, 13 June 2024 Kaltakm talk contribs created page File:CRPA of SrVO3.zip (Update CRPA tutorial of SrVO3 for vasp-6.4.3 and newer.)
08:56, 13 June 2024 Kaltakm talk contribs uploaded File:CRPA of SrVO3.zip (Update CRPA tutorial of SrVO3 for vasp-6.4.3 and newer.)
08:56, 13 June 2024 Kaltakm talk contribs deleted page File:CRPA of SrVO3.tgz (replaced by zip file as of vasp-6.4.3)
07:04, 13 June 2024 Wolloch talk contribs created page Construction:Band-decomposed charge densities (Created page with "The partial (band-decomposed) charge density can be used to analyze the contributions of different orbitals or energy ranges to a specific region in real space. It helps in gaining insight and visualizing electronic, magnetic, or transport properties, and is especially important when simulating scanning tunneling microscopy (STM) images. In VASP, the calculation of partial charges is a quick post-processing step that is selected by setting {{TAG|LPARD}} = .TRUE. in the {...")
15:43, 12 June 2024 Wolloch talk contribs created page Construction:LPARDH5 (Created page with "{{TAGDEF|LPARDH5|[logical]|.FALSE.}} Description: {{TAG|LPARDH5}} determines whether the partial charges are written to {{FILE|PARCHG}} or {{FILE|vaspout.h5}}. {{NB|mind|This tag is only available as of VASP.6.5.0.}} ---- Partial charges can be calculated as a postprocessing step when {{TAG|LPARD}} = .TRUE.. The output is written to one or several {{FILE|PARCHG}} files if {{TAG|LPARDH5}}=.FALSE., and to {{FILE|vaspout.h5}} if {{TAG|L...")
14:15, 12 June 2024 Wolloch talk contribs moved page Construction:EAUG to EAUG
14:15, 12 June 2024 Wolloch talk contribs moved page Construction:ENMIN to ENMIN over redirect