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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 k point grid {{FILE|KPOINTS_ELPH}}. This Fermi energy might be different from the one determined in the self-consistent calculation if the k...")
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...")
07:28, 18 October 2024 Miranda.henrique talk contribs created page ELPH ISMEAR (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_ISMEAR}} {{TAGDEF|ELPH_ISMEAR|[integer]|{{TAG|ISMEAR}}}} Description: Choose the smearing method to determine the fermi level and chemical potential before an electron-phonon calculation. ---- The possible values and their meaning are documented in {{TAG|ISMEAR}}. The difference between {{TAG|ISMEAR}} and this tag is that this tag refers to the step where the chemical potential is determined for the Kohn-Sham states on a k p...")
07:13, 18 October 2024 Huebsch talk contribs moved page Construction:Vasp.lock to Vasp.lock without leaving a redirect
07:10, 18 October 2024 Huebsch talk contribs moved page Construction:GAMMA to GAMMA without leaving a redirect
16:06, 17 October 2024 Pmelo talk contribs uploaded a new version of File:TIMEEV bulk Si dielectric function py4vasp.png
16:05, 17 October 2024 Pmelo talk contribs uploaded a new version of File:TIMEEV bulk Si dielectric function py4vasp.png
15:52, 17 October 2024 Pmelo talk contribs created page File:TIMEEV bulk Si dielectric function py4vasp.png (Plot of real/imaginary part of the dielectric function of bulk Si obtained with py4vasp for the Time-evolution page)
15:52, 17 October 2024 Pmelo talk contribs uploaded File:TIMEEV bulk Si dielectric function py4vasp.png (Plot of real/imaginary part of the dielectric function of bulk Si obtained with py4vasp for the Time-evolution page)
14:47, 17 October 2024 Mani talk contribs created page ELPH SELFEN WRANGE (Create page)
14:06, 17 October 2024 Karsai talk contribs created page TILAMBDA (Created page with "{{DISPLAYTITLE:TILAMBDA}} {{TAGDEF|TILAMBDA|real | 0.0}} Description: {{TAG|TILAMBDA}} defines the coupling parameter <math>\lambda</math> used in Thermodynamic integration with harmonic reference. The value of <math>\lambda</math> must be from the inverval <math>\langle 0, 1 \rangle</math>. == Related tags and articles == {{TAG|HESSEMAT}}, {{TAG|REPORT}} Category:INCARCategory:Adva...")
13:40, 17 October 2024 Huebsch talk contribs created page Dielectric function (Redirected page to Category:Dielectric properties) Tag: New redirect
13:37, 17 October 2024 Mani talk contribs created page ELPH SELFEN NW (Create page)
11:35, 17 October 2024 Mani talk contribs created page ELPH NBANDS SUM (Create page) Tag: Visual edit: Switched
10:09, 17 October 2024 Huebsch talk contribs moved page Electronic occupancy to Category:Electronic occupancy
10:08, 17 October 2024 Huebsch talk contribs created page Electronic occupancy (Created page with "Within the PAW method there is the occupation <math>f_k</math> for the plane-wave part and the on-site occupation matrix <math>\rho</math> that characterize the electronic state. Below we list tags and sections that can be used to influence the occupation, besides the obvious influence of the specific structure and exchange-correlation effects.")
09:58, 17 October 2024 Miranda.henrique talk contribs created page TRANSPORT NEDOS (Created page with "{{elph_release}} {{DISPLAYTITLE:TRANSPORT_NEDOS}} {{TAGDEF|TRANSPORT_NEDOS|[integer]|501}} Description: Choose the number of points in the Gauss-Legendre integration grid for the computation of the Onsager coefficients, which in turn are used to compute the transport coefficients. ---- By a variable change in the integral of the transport function, it is possible to use Gauss-Legendre quadrature to evaluate the Onsager coefficients. By increasing the number of points,...")