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).
- 07:56, 13 November 2023 Huebsch talk contribs created page Mueller-Plathe method (Redirected page to Müller-Plathe method) Tag: New redirect
- 12:26, 12 November 2023 Huebsch talk contribs moved page IRC calculations to Intrinsic-reaction-coordinate calculations
- 15:38, 31 October 2023 Huebsch talk contribs deleted page Construction:GGA COMPAT (content was: "{{DISPLAYTITLE:GGA_COMPAT}} {{TAGDEF|GGA_COMPAT|.TRUE. {{!}} .FALSE. |.TRUE.}} Description: If set to {{TAG|GGA_COMPAT}} = .''FALSE''., this flag restores the full lattice symmetry for gradient corrected functionals. ---- Gradient corrected functionals might break the symmetry of the Bravais lattice slightly for non cubic cells (this includes primitive fcc and bcc lattices). The o...", and the only contributor was "Ftran" (talk))
- 15:38, 31 October 2023 Huebsch talk contribs deleted page Construction:PREC (content was: "{{TAGDEF|PREC|Normal {{!}} Single {{!}} SingleN {{!}} Accurate {{!}} Low {{!}} Medium {{!}} High}} {{DEF|PREC|Medium|for VASP.4.X|Normal|since VASP.5.X}} Description: {{TAG|PREC}} specifies the "precision" mode. ---- {{TAG|PREC}} sets default values for the energy cutoff {{TAG|ENCUT}}, the FFT grids ({{TAG|NGX}},{{TAG|NGY}},{{TAG|NGZ}}) and ({{TAG|NGXF}},{{TAG|NGYF}},{{TAG|NGZF}}),...", and the only contributor was "Ftran" (talk))
- 12:30, 30 October 2023 Huebsch talk contribs moved page LDISENTANGLE to LDISENTANGLED without leaving a redirect
- 15:49, 23 October 2023 Huebsch talk contribs moved page Construction:Category:Dielectric Functions to Construction:Category:Dielectric properties without leaving a redirect
- 09:16, 23 October 2023 Huebsch talk contribs moved page Computing the phonon dispersion to Computing the phonon dispersion and DOS without leaving a redirect
- 08:23, 23 October 2023 Huebsch talk contribs created page Exchange-correlation functional (Redirected page to Category:Exchange-correlation functionals) Tag: New redirect
- 11:48, 20 October 2023 Huebsch talk contribs moved page Construction:Category:Forces to Category:Forces without leaving a redirect
- 11:48, 20 October 2023 Huebsch talk contribs deleted page Category:Forces (Deleted to make way for move from "Construction:Category:Forces")
- 11:46, 20 October 2023 Huebsch talk contribs moved page Construction:IMAGES to IMAGES without leaving a redirect
- 11:46, 20 October 2023 Huebsch talk contribs deleted page IMAGES (Deleted to make way for move from "Construction:IMAGES")
- 11:26, 20 October 2023 Huebsch talk contribs moved page Construction:Nudged elastic bands to Nudged elastic bands without leaving a redirect
- 11:26, 20 October 2023 Huebsch talk contribs deleted page Nudged elastic bands (Deleted to make way for move from "Construction:Nudged elastic bands")
- 10:39, 20 October 2023 Huebsch talk contribs moved page Difficult to converge systems to Troubleshooting electronic convergence
- 10:30, 20 October 2023 Huebsch talk contribs moved page Construction:LSINGLES to LSINGLES without leaving a redirect
- 10:20, 20 October 2023 Huebsch talk contribs moved page Computing the Workfunction to Computing the work function
- 09:19, 20 October 2023 Huebsch talk contribs created page Constrained random-phase approximation (Redirected page to Category:Constrained-random-phase approximation) Tag: New redirect
- 07:58, 20 October 2023 Huebsch talk contribs deleted page Construction:Category:Biased molecular dynamics (content was: "'''Biased molecular dynamics''' (MD) refers to advanced MD-simulation methods that introduce a ''bias potential''. One of the most important purposes of using bias potentials is to enhance the sampling of phase space with low probability density (e.g. transition regions of chemical reactions). Depending on the type of sampling and in combination w...", and the only contributor was "Karsai" (talk))
- 13:39, 19 October 2023 Huebsch talk contribs deleted page Construction:Available PAW PBE.54 orig UniVie release potentials for unoccupied states calculations (content was: "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H_GW || 1 || <math>1s^{1}</math> || 300.0 |- | H_h_GW || 1 || <math>1s^{1}</math> || 700.0 |- | He_GW || 2 || <math>1s^{2}</math> || 405.78 |- | Li_AE_GW || 3 ||...", and the only contributor was "Wolloch" (talk))
- 13:39, 19 October 2023 Huebsch talk contribs deleted page Construction:Available PAW LDA.54 original UniVie release potentials for occupied states calculations (content was: "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H || 1 || <math>1s^{1}</math> || 250.0 |- | H.25 || 0.25 || <math>1s^{0.25}</math> || 250.0 |- | H.33 || 0.33 || <math>1s^{0.33}</math> || 250.0 |- | H.42 || 0.4...", and the only contributor was "Wolloch" (talk))
- 13:39, 19 October 2023 Huebsch talk contribs deleted page Construction:Available PAW PBE.54 original UniVie release potentials for occupied states calculations (content was: "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H || 1 || <math>1s^{1}</math> || 250.0 |- | H.25 || 0.25 || <math>1s^{0.25}</math> || 250.0 |- | H.33 || 0.33 || <math>1s^{0.33}</math> || 250.0 |- | H.42 || 0.4...", and the only contributor was "Wolloch" (talk))
- 13:38, 19 October 2023 Huebsch talk contribs deleted page Construction:Available PAW PBE.52 orig UniVie release potentials for unoccupied states calculations (content was: "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H_GW || 1 || <math>1s^{1}</math> || 300.0 |- | H_h_GW || 1 || <math>1s^{1}</math> || 700.0 |- | He_GW || 2 || <math>1s^{2}</math> || 405.78 |- | Li_AE_GW || 3 ||...", and the only contributor was "Wolloch" (talk))
- 13:38, 19 October 2023 Huebsch talk contribs deleted page Construction:Available PAW PBE.52 original UniVie release potentials for occupied states calculations (content was: "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H || 1 || <math>1s^{1}</math> || 250.0 |- | H.25 || 0.25 || <math>1s^{0.25}</math> || 250.0 |- | H.33 || 0.33 || <math>1s^{0.33}</math> || 250.0 |- | H.42 || 0.4...", and the only contributor was "Wolloch" (talk))
- 09:54, 19 October 2023 Huebsch talk contribs moved page Construction:Welcome to Welcome without leaving a redirect
- 10:44, 13 October 2023 Huebsch talk contribs created page Construction:Welcome (Created page with "Let us take a tour through the resources that are available to you as a VASP user! == Become a VASP user == The standard way to become a VASP user is that the head of your r...")
- 11:59, 4 October 2023 Huebsch talk contribs created page MD (Redirected page to Category:Molecular dynamics) Tag: New redirect
- 07:33, 3 October 2023 Huebsch talk contribs created page MLFF (Redirected page to Category:Machine-learned force fields) Tag: New redirect
- 06:44, 29 September 2023 Huebsch talk contribs moved page Matsubara Formalism to Matsubara formalism
- 09:46, 21 September 2023 Huebsch talk contribs created page File:Spinor-space-example-saxis.png
- 09:46, 21 September 2023 Huebsch talk contribs uploaded File:Spinor-space-example-saxis.png
- 09:28, 21 September 2023 Huebsch talk contribs created page File:Saxis-angles.png
- 09:28, 21 September 2023 Huebsch talk contribs uploaded File:Saxis-angles.png
- 14:01, 5 May 2023 Huebsch talk contribs moved page Construction:Machine learning force field calculations: Basics to Machine learning force field calculations: Basics without leaving a redirect
- 14:01, 5 May 2023 Huebsch talk contribs deleted page Machine learning force field calculations: Basics (Deleted to make way for move from "Construction:Machine learning force field calculations: Basics")
- 13:06, 3 May 2023 Huebsch talk contribs created page Ensemble (Redirected page to Category:Ensembles) Tag: New redirect
- 13:04, 3 May 2023 Huebsch talk contribs moved page Construction:Category:Ensembles to Category:Ensembles without leaving a redirect
- 13:04, 3 May 2023 Huebsch talk contribs deleted page Category:Ensembles (Deleted to make way for move from "Construction:Category:Ensembles")
- 11:40, 24 April 2023 Huebsch talk contribs moved page Construction:NVT ensemble to NVT ensemble without leaving a redirect
- 11:40, 24 April 2023 Huebsch talk contribs deleted page NVT ensemble (Deleted to make way for move from "Construction:NVT ensemble")
- 11:40, 24 April 2023 Huebsch talk contribs moved page Construction:NVE ensemble to NVE ensemble without leaving a redirect
- 11:40, 24 April 2023 Huebsch talk contribs deleted page NVE ensemble (Deleted to make way for move from "Construction:NVE ensemble")
- 11:39, 24 April 2023 Huebsch talk contribs moved page Construction:NpT ensemble to NpT ensemble without leaving a redirect
- 11:39, 24 April 2023 Huebsch talk contribs deleted page NpT ensemble (Deleted to make way for move from "Construction:NpT ensemble")
- 11:38, 24 April 2023 Huebsch talk contribs moved page Construction:NpH ensemble to NpH ensemble without leaving a redirect
- 11:38, 24 April 2023 Huebsch talk contribs deleted page NpH ensemble (Deleted to make way for move from "Construction:NpH ensemble")
- 11:37, 24 April 2023 Huebsch talk contribs created page Ensembles (Redirected page to Category:Ensembles) Tag: New redirect
- 09:54, 24 April 2023 Huebsch talk contribs moved page NHC thermostat to Nose-Hoover-chain thermostat
- 08:05, 24 April 2023 Huebsch talk contribs created page Thermostats (Redirected page to Category:Thermostats) Tag: New redirect
- 07:16, 24 April 2023 Huebsch talk contribs deleted page SPRING V (content before blanking was: "{{DISPLAYTITLE:SPRING_V0}} {{TAGDEF|SPRING_V0|[real (array)]}} Description: The parameter {{TAG|SPRING_V0}} defines the rate at which the position of minimum (<math>\xi_{0\mu}</math>) of the harmonic bias potential of the form: <math> \tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \; </math> is shifted, where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)...")
- 06:37, 13 August 2022 Huebsch talk contribs moved page Construction:Best practices for machine-learned force fields to Best practices for machine-learned force fields without leaving a redirect
- 10:18, 12 August 2022 Huebsch talk contribs created page Performance (Redirected page to Category:Performance) Tag: New redirect
- 09:56, 12 August 2022 Huebsch talk contribs deleted page Precision, symmetry and POSCAR (content was: "#REDIRECT POSCAR#Precision_and_symmetry", and the only contributor was "Miranda.henrique" (talk))
- 07:38, 12 August 2022 Huebsch talk contribs created page Construction:Ensembles (Created page with "Intro == Theory == == HowTo == == References == <references/> EnsemblesCategory:Molecular dynamics")
- 07:17, 11 August 2022 Huebsch talk contribs deleted page Precision, symmetry and POSCAR (content was: "VASP determines the symmetry of the system from the {{FILE| POSCAR}} file. It is a common mistake, to enter the positions with insufficient precision (too few digits). To make the best use of the symmetry routines in VASP, it is strongly recommended to specify the positions (and lattice parameters) in the {{FILE| POSCAR}} file with at least 7 significant digits (but preferably more). Internal tests for symmetry operations are done against a user-supplied value, specified by {{...")
- 06:27, 11 August 2022 Huebsch talk contribs moved page Construction:POSCAR to POSCAR without leaving a redirect
- 06:27, 11 August 2022 Huebsch talk contribs deleted page POSCAR (Deleted to make way for move from "Construction:POSCAR")
- 14:51, 20 July 2022 Huebsch talk contribs moved page Phonons from density-functional perturbation theory to Construction:Phonons from density-functional-perturbation theory without leaving a redirect
- 14:29, 19 July 2022 Huebsch talk contribs deleted page Category:Frequency dependent dielectric properties (Unnecessary to separate frequency-dependent dielectric response from dielectric response. content was: "== Theory == *Frequency dependent dielectric properties: {{TAG|LOPTICS}}. == How to == *Frequency dependent dielectric properties: {{TAG|LOPTICS}}. ---- Frequency dependent dielectric propertiesCategory:Linear responseCategory:Dielectric properties", and the only contributor was "Karsai" (talk))
- 14:23, 19 July 2022 Huebsch talk contribs moved page Category:Electric Field Gradient to Category:Electric-field gradient without leaving a redirect
- 14:17, 19 July 2022 Huebsch talk contribs deleted page Category:Calculational issues (content was: "#REDIRECT Category:Common Pitfalls", and the only contributor was "Vaspmaster" (talk))
- 14:16, 19 July 2022 Huebsch talk contribs deleted page Category:CRPA (content was: "#REDIRECT Category:Constrained-random-phase approximation", and the only contributor was "Huebsch" (talk))
- 12:46, 19 July 2022 Huebsch talk contribs created page Constrained-random-phase approximation (Redirected page to Category:Constrained-random-phase approximation) Tag: New redirect
- 12:45, 19 July 2022 Huebsch talk contribs moved page Category:CRPA to Category:Constrained-random-phase approximation
- 12:06, 19 July 2022 Huebsch talk contribs created page Wannier functions (Redirected page to Category:Wannier functions) Tag: New redirect
- 12:04, 19 July 2022 Huebsch talk contribs moved page Category:Wannier Functions to Category:Wannier functions without leaving a redirect
- 10:33, 19 July 2022 Huebsch talk contribs deleted page Category:Many-Body Perturbation Theory (content was: "== Theory == GW and RPA are post-DFT methods used to solve the many-body problem approximatively. RPA stands for the random-phase approximation and is often used as synonym for the adiabatic connection fluctuation dissipation theorem (ACFDT). RPA/ACFDT provides access to the correlation energy of a system and can be understood in terms of Feynman diagrams as an infinite sum of all bubble diagrams, where excitonic effects (interactions between electrons and holes) are neglect...")
- 10:02, 19 July 2022 Huebsch talk contribs created page Phonons (Redirected page to Category:Phonons) Tag: New redirect
- 11:44, 11 July 2022 Huebsch talk contribs deleted page Bluemoon ensemble (content was: "In general, constrained molecular dynamics generates biased statistical averages. It can be shown that the correct average for a quantity <math>a(\xi)</math> can be obtained using the formula: :<math> a(\xi)=\frac{\langle |\mathbf{Z}|^{-1/2} a(\xi^*) \rangle_{\xi^*}}{\langle |\mathbf{Z}|^{-1/2}\rangle_{\xi^*}}, </math> where <math>\langle ... \rangle_{\xi^*}</math> stands for the...", and the only contributor was "Tbucko" (talk))
- 08:15, 30 May 2022 Huebsch talk contribs deleted page Construction:Parallelization (content was: "#REDIRECT Category:Parallelization", and the only contributor was "Huebsch" (talk))
- 08:15, 30 May 2022 Huebsch talk contribs moved page Construction:Parallelization to Category:Parallelization
- 08:15, 30 May 2022 Huebsch talk contribs deleted page Category:Parallelization (Deleted to make way for move from "Construction:Parallelization")
- 09:33, 25 May 2022 Huebsch talk contribs deleted page Construction:Optimizing the parallelization (content was: "#REDIRECT Optimizing the parallelization", and the only contributor was "Huebsch" (talk))
- 09:33, 25 May 2022 Huebsch talk contribs moved page Construction:Optimizing the parallelization to Optimizing the parallelization
- 09:31, 25 May 2022 Huebsch talk contribs deleted page Hybrid MPI/OpenMP parallelization (content was: "== When to use MPI + OpenMP == When is it beneficial to run with multiple OpenMP threads per MPI rank? In fact, there are not so many cases, but we can discern at least two: #On nodes with many cores (''e.g.'' 64 or more). On such nodes the parallel efficiency of VASP may be limited by the memory bandwidth and cache size per core. These problems can be (partly) alleviated by the use of OpenMP. #When running the OpenACC port of VASP on GPUs. Execut...")
- 09:22, 25 May 2022 Huebsch talk contribs moved page Construction:Combining MPI and OpenMP to Combining MPI and OpenMP
- 09:12, 25 May 2022 Huebsch talk contribs deleted page Construction:Style-guide (content was: "#REDIRECT Construction:Wiki Style Guide", and the only contributor was "Huebsch" (talk))
- 08:59, 25 May 2022 Huebsch talk contribs moved page Memory to Category:Memory
- 08:58, 25 May 2022 Huebsch talk contribs created page Memory (Created page with "'''Memory''' can be a limiting factor for VASP calculations of large systems. However, there are some tags that can significantly reduce the '''memory''' requirements and stil...")
- 14:40, 18 May 2022 Huebsch talk contribs created page Howto (Redirected page to Category:Howto) Tag: New redirect
- 12:55, 18 May 2022 Huebsch talk contribs moved page Charge density to Category:Charge density
- 12:55, 18 May 2022 Huebsch talk contribs created page Charge density (Created blank page)
- 13:09, 11 May 2022 Huebsch talk contribs deleted page Construction:FOCKCORR (content was: "{{TAGDEF|FOCKCORR|[integer]|1 or 2 if {{TAG|LMAXFOCKAE}}>0 }} Description: The tag {{TAG|FOCKCORR}} determines how the Coulomb convergence corrections are applied. ---- The Coulomb potential in reciprocal space :<math>V(G)=\frac{4\pi e^2}{G^2}</math> diverges for small G vectors. To alleviate this issue and improve the convergence of the exact exchange integral with respect to supercell size (or k-point mesh density) different methods have been proposed: the auxiliary func...")
- 12:52, 11 May 2022 Huebsch talk contribs moved page Construction:Band-structure calculation using hybrid functionals to Band-structure calculation using hybrid functionals without leaving a redirect
- 09:53, 10 May 2022 Huebsch talk contribs created page Construction:Band-structure calculation using hybrid functionals (Created page with "For hybrid functionals, the Hamiltonian cannot be expressed in terms of the electronic charge density alone. Instead, the Kohn-Sham orbitals...")
- 08:34, 10 May 2022 Huebsch talk contribs deleted page Construction:Hybrid functionals: formalism 2 (content was: "The hybrid functionals can be categorized into two types: unscreened and range-separated (i.e., screened), as described in more details below. Note that the hybrid functionals are implemented within the generalized KS scheme{{cite|seidl:prb:96}}. Thus the total energy is minimized with respect to the orbitals (instead of the electron density), which means that the HF exchange leads...", and the only contributor was "Ftran" (talk))
- 09:28, 6 May 2022 Huebsch talk contribs created page Construction:Best practices for machine-learned force fields (Created page with "Using the machine-learning–force-fields method, VASP can construct force fields based on ab-initio simulations. There are many asp...")
- 10:33, 28 April 2022 Huebsch talk contribs moved page Construction:Machine-learned force fields to Category:Machine-learned force fields without leaving a redirect
- 10:33, 28 April 2022 Huebsch talk contribs deleted page Category:Machine-learned force fields (Deleted to make way for move from "Construction:Machine-learned force fields")
- 09:21, 28 April 2022 Huebsch talk contribs created page Construction:Machine-learned force fields (Created page with "'''Machine-learned force fields''' from ab-initio molecular dynamics (MD) allow capturing the underlying physics from first principles and sti...")
- 16:31, 27 April 2022 Huebsch talk contribs moved page Construction:KPOINTS to KPOINTS without leaving a redirect
- 16:31, 27 April 2022 Huebsch talk contribs deleted page KPOINTS (Deleted to make way for move from "Construction:KPOINTS")
- 14:32, 11 April 2022 Huebsch talk contribs deleted page Makefile.include nv acc+omp+mkl (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf \ -D_OPENMP \ -D_OPENAC...", and the only contributor was "Vaspmaster" (talk))
- 14:31, 11 April 2022 Huebsch talk contribs deleted page Construction:Installing VASP.6.X.X deprecated (content was: "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 Step 0 – 4 in How to make VASP. == Requirements == For the compilation of VASP the following software is mandatory: * Fortran (at least F2008 compliant), C, and C++ compilers. * An implementation of the Message Passing Inter...")
- 14:06, 11 April 2022 Huebsch talk contribs created page Construction:Combining MPI and OpenMP (Created page with "VASP can be built with a combination of OpenMP threading and parallelization of MPI ranks. This is beneficial for some calculations and requires passing the desired number of...")
- 13:52, 11 April 2022 Huebsch talk contribs created page Construction:Optimizing the parallelization (Created page with "The best parallelization setup of a VASP calculation needs to be tested for each system, algorithm and computer architecture. Below, we offer gen...")
- 13:46, 11 April 2022 Huebsch talk contribs created page Transition states (Redirected page to Category:Transition States) Tag: New redirect
- 07:15, 11 April 2022 Huebsch talk contribs deleted page Category:Machine Learning (content was: "This section describes the methodology used for force-field generation using machine learning. One first should checkout the theoretical background {{TAG|Machine learning force field: Theory}} together with the basic description how to run the machine learning calculations {{TAG|Machine learning force field calculations: Basics}}. Then gain some hands-on experience with the follo...", and the only contributor was "Karsai" (talk))
- 13:49, 8 April 2022 Huebsch talk contribs created page Forces (Redirected page to Category:Forces) Tags: New redirect Visual edit: Switched
- 13:46, 8 April 2022 Huebsch talk contribs moved page Forces to Hellmann-Feynman forces without leaving a redirect