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10:17, 18 December 2024 Jona talk contribs created page FMP PERIOD (Created page with "{{DISPLAYTITLE:FMP_PERIOD}} {{TAGDEF|FMP_PERIOD|integer | 10}} Description: Number of time steps between two swapping events in the Müller-Plathe method. ----- This tag defines how many MD steps are done between two consecutive velocity-swapping events. The period is counted in MD steps and not in simulation time. {{NB|mind|This tag will only be available from VASP 6.4.4}} == Related tags and articles == Müller-Plathe method, {{TAG|FMP_ACTIVE}}, {{TAG|FMP_DI...")
10:16, 18 December 2024 Jona talk contribs created page Müller-Plathe method (Created page with "The thermal conductivity <math>\lambda</math> can be obtained by Fourier's law <math> \mathbf{J} = -\lambda \nabla T </math>, where <math>\mathbf{J}</math> is the heat-flux vector and <math> \nabla T=\partial T/\partial \mathbf{a}_i</math> is the temperature gradient. In reverse nonequilibrium molecular dynamics proposed by Müller-Plathe{{Cite|mueller-plathe:jcp:1997}}, a temperature gradient (<math>\partial T/\partial \mathbf{a}_i </math>) along selected lattice axi...")
10:14, 18 December 2024 Jona talk contribs created page FMP SNUMBER (Created page with "{{DISPLAYTITLE:FMP_SNUMBER}} {{TAGDEF|FMP_SNUMBER|integer | 10}} Description: Number of slabs perpendicular to the temperature gradient in the Müller-Plathe method. ----- {{TAG|FMP_SNUMBER}} defines the number of slabs perpendicular to the lattice vector <math>\mathbf{a}_i</math> along which the gradient <math>\partial T/\partial \mathbf{a}_i </math> is created during the reverse nonequilibrium molecular dynamics run using the Müller-Plathe method. {{NB|mind...")
10:13, 18 December 2024 Jona talk contribs created page FMP SWAPNUM (Created page with "{{DISPLAYTITLE:FMP_SWAPNUM}} {{TAGDEF|FMP_SWAPNUM|integer | 1}} Description: Number of pairs that are exchanged in a single swapping event in the Müller-Plathe method. ----- {{TAG|FMP_SWAPNUM}} defines the number of pairs of particles exchanged in a single swapping event of the reverse nonequilibrium molecular dynamics run using the Müller-Plathe method. Only the particles of the same type are selected. {{NB|mind|This tag will only be available from VASP 6....")
10:12, 18 December 2024 Jona talk contribs created page FMP ACTIVE (Created page with "{{DISPLAYTITLE:FMP_ACTIVE}} {{TAGDEF|FMP_ACTIVE|logical (aray)}} {{DEF|FMP_ACTIVE|NIONS * False|}} Description: Select which atom types in the {{FILE|POSCAR}}-file participate in swapping within the Müller-Plathe method. ----- {{TAG|FMP_ACTIVE}} specifies whether or not (.TRUE. or .FALSE., respectively) an atomic type allowed for swapping within the Müller-Plathe method. One item for each of the atomic types defined in {{FILE|POSCAR}} must be supplied. {{NB|...")
09:53, 18 December 2024 Schlipf talk contribs moved page Construction:PLUGINS/FORCE AND STRESS to PLUGINS/FORCE AND STRESS
09:53, 18 December 2024 Tal talk contribs moved page Construction:NBSEBLOCKO to NBSEBLOCKO
09:53, 18 December 2024 Schlipf talk contribs moved page Construction:Plugins to Plugins
09:52, 18 December 2024 Tal talk contribs moved page Construction:NBSEBLOCKV to NBSEBLOCKV
09:52, 18 December 2024 Wolloch talk contribs moved page Construction:EFOR to EFOR
09:52, 18 December 2024 Tal talk contribs moved page Construction:LANCZOSTHR to LANCZOSTHR
09:36, 18 December 2024 Svijay talk contribs moved page Construction:KERNEL TRUNCATION/ISURFACE to KERNEL TRUNCATION/ISURFACE
09:35, 18 December 2024 Svijay talk contribs moved page Construction:KERNEL TRUNCATION/LCOARSEN to KERNEL TRUNCATION/LCOARSEN
09:33, 18 December 2024 Svijay talk contribs moved page Construction:KERNEL TRUNCATION/IDIMENSIONALITY to KERNEL TRUNCATION/IDIMENSIONALITY
09:31, 18 December 2024 Svijay talk contribs moved page Construction:KERNEL TRUNCATION/LTRUNCATE to KERNEL TRUNCATION/LTRUNCATE (Move away from construction)
16:05, 30 October 2024 Csheldon talk contribs uploaded a new version of File:Metadynamics.png (Corrected colour for line 7)
16:52, 29 October 2024 Csheldon talk contribs created page File:Metadynamics.png
16:52, 29 October 2024 Csheldon talk contribs uploaded File:Metadynamics.png
16:32, 21 October 2024 Mani talk contribs created page ELPH DRIVER (Create page)
11:41, 21 October 2024 Huebsch talk contribs moved page Single band steepest descent scheme to Construction:Single band steepest descent scheme without leaving a redirect
11:32, 21 October 2024 Huebsch talk contribs created page Category:Crystal momentum (Created page with "A crystal is characterized by the fact that it obeys translational symmetry. In many calculations, we only consider the primitive crystal unit cell to save computational time. However in a realistic bulk material, interactions go beyond the primitive unit cell. The concept of '''crystal momentum''' is crucial in order to take into account interactions that go beyond the primitive unit cell during the simulation and it is a consequence of translational invariance. Fo...")
08:06, 21 October 2024 Huebsch talk contribs moved page Efficient single band eigenvalue-minimization to Construction:Efficient single band eigenvalue-minimization without leaving a redirect
13:00, 18 October 2024 Miranda.henrique talk contribs created page ELPH TRANSPORT DFERMI TOL (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_TRANSPORT_DFERMI_TOL}} {{TAGDEF|ELPH_TRANSPORT_DFERMI_TOL|[real]|1e-6}} Description: choose the percentage of the integral of the derivative of the Fermi-dirac distribution with respect to the energy that is excluded from the integral that yields the Onsager coefficients. ---- Using this parameter, the values of {{TAG|ELPH_TRANSPORT_EMIN}} and {{TAG|ELPH_TRANSPORT_EMAX}} are automatically computed based on the list of chemical poten...")
12:23, 18 October 2024 Csheldon talk contribs moved page Category:Blue-moon ensemble to Construction:Blue-moon ensemble (Misspelled title)
12:20, 18 October 2024 Huebsch talk contribs deleted page Category:Ionic Minimization Methods (content was: "Tags and articles that deal with ionic minimization. ---- Category:VASP Category:Structural Optimization", and the only contributor was "Karsai" (talk))
12:18, 18 October 2024 Mani talk contribs created page ELPH DECOMPOSE (Create page)
12:06, 18 October 2024 Csheldon talk contribs moved page Blue-moon ensemble to Category:Blue-moon ensemble
11:59, 18 October 2024 Miranda.henrique talk contribs created page ELPH TRANSPORT DRIVER (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_TRANSPORT_DRIVER}} {{TAGDEF|ELPH_TRANSPORT_DRIVER|[integer]|{{TAG|ELPH_TRANSPORT_DRIVER}}}} Description: choose method to compute the Onsager coefficients, which are then used to compute the transport coefficients. ---- The transport coefficients can be computed using either of the options bellow, each with its own advantages and disadvantages. ; {{TAGO|ELPH_TRANSPORT_DRIVER|1|op==}} : Use a linear grid of energies with {{TAG|TRANS...")
11:53, 18 October 2024 Singraber talk contribs created page Construction:Installing VASP.6.X.X (Created page with "As a [https://vasp.at| license holder], you can download the source code of VASP from the [https://vasp.at| VASP Portal]. If your system fulfills the requirements, you can install VASP.6.X.X by following the steps below. There is a separate guide to installing VASP.5.X.X. == Requirements == For the compilation of VASP one needs: * Compilers for Fortran (at least F2008 compliant), C, and C++. For instance,...")
11:26, 18 October 2024 Mani talk contribs created page ELPH USEBLAS (Create page)
11:17, 18 October 2024 Mani talk contribs created page ELPH LR (Create page)
11:06, 18 October 2024 Schlipf talk contribs moved page VASP Wiki:Structure optimization to Structure optimization
11:05, 18 October 2024 Schlipf talk contribs moved page Construction:Structure optimization to VASP Wiki:Structure optimization
10:21, 18 October 2024 Huebsch talk contribs moved page Construction:Molecular dynamics propagation algorithms to Time-propagation algorithms in molecular dynamics without leaving a redirect
10:02, 18 October 2024 Huebsch talk contribs created page Linear response (Redirected page to Category:Linear response) Tag: New redirect
10:00, 18 October 2024 Miranda.henrique talk contribs created page ELPH SELFEN MU (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_MU}} {{TAGDEF|ELPH_SELFEN_MU|[real array]|0.0}} Description: list of chemical potentials at which to compute the electron-phonon self-energy and transport coefficients. ---- Each chemical potential specified in the list will be added to the Fermi energy determined for the <b>k</b> point grid {{FILE|KPOINTS_ELPH}}. This Fermi energy might be different from the one determined in the self-consistent calculation if the <b>k</b>...")
09:42, 18 October 2024 Mani talk contribs created page IFC LR (Create page)
09:23, 18 October 2024 Mani talk contribs created page IFC ASR (Create page)
09:15, 18 October 2024 Miranda.henrique talk contribs created page ELPH SELFEN CARRIER PER CELL (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_CARRIER_PER_CELL}} {{TAGDEF|ELPH_SELFEN_CARRIER_PER_CELL|[real array]|0.0}} Description: list of additional number of carriers at which to compute the electron-phonon self-energy and transport coefficients. ---- Each number of carriers specified in the array is added to the value of {{TAG|NELECT}} and the chemical potential computed for the list of temperatures specified by {{TAG|ELPH_SELFEN_TEMPS}}. A positive number adds e...")
09:02, 18 October 2024 Singraber talk contribs created page Construction:VASPml library (Created page with "'''VASPml''' is a C++ library accompanying '''VASP''', providing functionality related to machine-learned force fields. It is supposed to extend, and eventually replace, the original Fortran machine learning code inside '''VASP'''. Currently, it does not yet offer any training capabilities but rather focuses on inference. At this point '''VASPml''' is in a beta-testing stage and provides its first application, an interface to the popular molecular dynamics (MD) software...")
08:41, 18 October 2024 Miranda.henrique talk contribs created page ELPH SELFEN CARRIER DEN (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_CARRIER_DEN}} {{TAGDEF|ELPH_SELFEN_CARRIER_DEN|[real array]|0.0}} Description: list of additional carrier densities in units of <math>m^{-3}</math> at which to compute the electron-phonon self-energy and transport coefficients. ---- From each carrier density specified in the array, a positive (electron doping) or negative (hole doping) number of electrons is added to the value of {{TAG|NELECT}} and the chemical potential com...")
08:39, 18 October 2024 Mani talk contribs created page ELPH IGNORE IMAG PHONONS (Create page)
08:13, 18 October 2024 Mani talk contribs created page WANPROJ (Create page)
08:05, 18 October 2024 Csheldon talk contribs created page File:Idm single image.png (step d IDM plot from Tomas Bucko)
08:05, 18 October 2024 Csheldon talk contribs uploaded File:Idm single image.png (step d IDM plot from Tomas Bucko)
08:05, 18 October 2024 Csheldon talk contribs created page File:IDM.png (IDM plot from Tomas Bucko)
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)
07:43, 18 October 2024 Miranda.henrique talk contribs created page ELPH SELFEN TEMPS (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_TEMPS}} {{TAGDEF|ELPH_SELFEN_TEMPS|[real array]|0 100 200 300 400 500}} Description: list of temperatures for which to compute the electron self-energy due to electron-phonon coupling. ---- This list of temperatures is used to determine the chemical potential, the occupation factors entering the electron self-energy due to electron-phonon coupling as well as the transport coefficients in the context of a Transport_coeffici...")