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).

11:25, 10 March 2025 Huebsch talk contribs created page Projector-augmented wave (Redirected page to Category:Projector-augmented-wave method) Tag: New redirect
12:46, 7 March 2025 Huebsch talk contribs created page NMR (Redirected page to Category:NMR) Tag: New redirect
11:23, 7 March 2025 Huebsch talk contribs created page Nuclear magnetic resonance (Redirected page to Category:NMR) Tag: New redirect
11:14, 7 March 2025 Huebsch talk contribs deleted page Category:Chemical shifts (content was: "Nuclei with spin I > 0 have magnetic dipole moments. When placed in an external magnetic field '''B'''''ext'', they precess at a frequency ''ωL'' proportional to '''B'''''ext'': :<math> \omega_L = \gamma \textbf{B}_{ext} </math> where ''γ'' is the constant of proportionality, the gyromagnetic ratio of the nucleus. The nucleus is surrounded by electrons. Since electrons are charged, the external magnetic field induces a current, causing t...")
11:14, 7 March 2025 Huebsch talk contribs deleted page Construction:Category:Electric-field gradient (content before blanking was: "")
11:13, 7 March 2025 Huebsch talk contribs deleted page Construction:LWRTCUR (content was: "{{TAGDEF|LWRTCUR|.TRUE. {{!}} .FALSE. | .FALSE.}} Description: The {{TAG|LWRTCUR}} prints the electronic current out to {{TAG|JCARBX}}, {{TAG|JCARBY}}, and {{TAG|JCARBZ}}. ---- If {{TAG|LCHIMAG}}=.TRUE., the electronic current is calculated, which is requried for the chemical shieldings. However, they are not stored by default. When {{TAG|LWRTCUR}}=.TRUE., the electronic c...", and the only contributor was "Csheldon" (talk))
11:12, 7 March 2025 Huebsch talk contribs deleted page Construction:JCARBX (content was: "The {{FILE|JCARBX}} file stores the current in the <math>x</math>-, <math>y</math>-, and <math>z</math>-directions with a perturbation along a magnetic field in the <math>x</math>-direction. == Format == The {{FILE|JCARBX}} consists of the following blocks. It follows the structure of the {{FILE|CHGCAR}} format: * Structure in {{FILE|POSCAR}} format * FFT-grid dimensions...", and the only contributor was "Csheldon" (talk))
11:10, 7 March 2025 Huebsch talk contribs moved page Construction:WRT NMRCUR to WRT NMRCUR without leaving a redirect
11:09, 7 March 2025 Huebsch talk contribs moved page Construction:NMRCURBZ to NMRCURBZ without leaving a redirect
11:08, 7 March 2025 Huebsch talk contribs moved page Construction:NMRCURBY to NMRCURBY without leaving a redirect
11:08, 7 March 2025 Huebsch talk contribs moved page Construction:NMRCURBX to NMRCURBX without leaving a redirect
11:06, 7 March 2025 Huebsch talk contribs moved page Template:Elph release to Template:Not released without leaving a redirect
10:50, 7 March 2025 Huebsch talk contribs created page Construction:NMRCURBZ (Created page with "#REDIRECT: NMRCURBX")
10:48, 7 March 2025 Huebsch talk contribs created page Construction:NMRCURBY (Created page with "#REDIRECT {{FILE|NMRCURBX}}")
10:47, 7 March 2025 Huebsch talk contribs created page Construction:NMRCURBX (Created page with "The {{FILE|NMRCURBX}} file contains the NMR current density in atomic units (hartree bohr<math>^2</math>). It is written if {{TAG|WRT_NMRCUR}} is set. The format is the same as {{FILE|CHGCAR}} with a header to define the grid and then 3 blocks that correspond to <math>j_x</math>, <math>j_y</math>, and <math>j_z</math>. == Related tags and articles == {{TAG|WRT_NMRCUR}}, {{TAG|LCHIMAG}}, {{TAG|LLRAUG}} Category:Files Category:Output files Category:NMR")
10:36, 7 March 2025 Huebsch talk contribs created page Construction:WRT NMRCUR (Created page with "{{TAGDEF|WRT_NMRCUR|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4| 0 }} Description: Allows to write the NMR current response in atomic units to file. ---- In conjunction with {{TAGO|LCHIMAG|True}}, {{TAG|WRT_NMRCUR}} allows to write the current response on the fine grid {{TAG|NGXF}} x {{TAG|NGYF}} x {{TAG|NGZF}} in atomic units (hartree bohr<math>^{-2}</math>) to an external magnetic field within linear response NMR. The output is written to {{...")
14:01, 28 February 2025 Huebsch talk contribs moved page Construction:Electron-energy-loss-spectrum to Electron-energy-loss spectrum without leaving a redirect
13:59, 28 February 2025 Huebsch talk contribs moved page Category:Time-dependent density functional theory to Category:Time-dependent density-functional theory without leaving a redirect
13:58, 28 February 2025 Huebsch talk contribs created page Category:Time-dependent density functional theory (Created blank page) Tag: Visual edit: Switched
10:26, 28 February 2025 Huebsch talk contribs deleted page Category:Van der Waals (content was: "#REDIRECT Category:Van der Waals functionals", and the only contributor was "Ftran" (talk))
10:25, 28 February 2025 Huebsch talk contribs deleted page Category:XC Functionals (content was: "#REDIRECT Category:Exchange-correlation functionals", and the only contributor was "Ftran" (talk))
10:24, 28 February 2025 Huebsch talk contribs deleted page Category:LDA+U (content was: "#REDIRECT Category:LSDA+U", and the only contributor was "Karsai" (talk))
10:21, 28 February 2025 Huebsch talk contribs deleted page Category:Hybrids (content was: "", and the only contributor was "Ftran" (talk))
10:19, 28 February 2025 Huebsch talk contribs deleted page Category:Meta-GGA (content was: "'''Meta-GGAs''' are a family of exchange-correlation functionals that in addition to the electron density <math>n</math>, its gradient <math>\nabla n</math> depend on * the kinetic-energy density <math>\tau</math>, and/or * the Laplacian of the electron density <math>\nabla^{2}n</math>. Thus, the exchange-correlation energy can be written as :<math>E_{\mathrm{xc}}^{\mathrm{meta-GGA}}=\int\epsilon_{\mathrm{xc}}^{\mathrm{meta-GGA}}(n,\nabla n,\nabla^{2}n,\tau)d^{3}r.</math>...")
10:18, 28 February 2025 Huebsch talk contribs deleted page Category:GGA (content was: "GGA exchange-correlation functionals depend on the electron density <math>n</math> and its first derivative <math>\nabla n</math>: :<math>E_{\mathrm{xc}}^{\mathrm{GGA}}=\int\epsilon_{\mathrm{xc}}^{\mathrm{GGA}}(n,\nabla n)d^{3}r</math> while LDA functionals depend only on <math>n</math>. Among the various types of functionals, the GGAs, along with LDA, are the fastest to evaluate, therefore they are particularly useful for very large systems. They are very often sufficiently ac...")
10:17, 28 February 2025 Huebsch talk contribs deleted page Construction:Precompiler options (content was: "Precompiler flags are used to activate/deactivate certain code features at the time of compilation, e.g., the use of MPI, the advanced molecular dynamics features, etc. Many precompiler flags are set by default in the templates provided for the makefile.include file. The commands are as follows: ;CPP :The command to invoke the precompiler yo...", and the only contributor was "Ftran" (talk))
10:16, 28 February 2025 Huebsch talk contribs deleted page Construction:GGA (content was: "{{TAGDEF|GGA|PE {{!}} RP {{!}} PS {{!}} AM {{!}} LIBXC {{!}} ...}} Default: The functional specified by {{TAG|LEXCH}} in the {{FILE|POTCAR}} if {{TAG|METAGGA}} and {{TAG|XC}} are also not specified. Description: Selects a LDA or GGA exchange-correlation functional. ---- <!-- This tag was added to perform GGA calculations with pseudopotentials g...", and the only contributor was "Ftran" (talk))
10:16, 28 February 2025 Huebsch talk contribs deleted page Construction:METAGGA (content was: "{{TAGDEF|METAGGA|SCAN {{!}} LIBXC {{!}} MBJ {{!}} ...}} Default: The functional specified by {{TAG|LEXCH}} in the {{FILE|POTCAR}} if {{TAG|GGA}} and {{TAG|XC}} are also not specified. Description: Selects a meta-GGA exchange-correlation functional. ---- {{NB|mind| *If you select a meta-GGA functional, make sure that you use METAGGA#POTCAR files: required information | POTCAR fil...", and the only contributor was "Ftran" (talk))
10:16, 28 February 2025 Huebsch talk contribs deleted page Construction:IVDW (content was: "{{TAGDEF|IVDW|1 {{!}} 11 {{!}} 12 {{!}} 2 {{!}} 21 {{!}} ...|0 (no correction)}} Description: {{TAG|IVDW}} specifies a vdW dispersion term of the atom-pairwise or many-body type. ---- == Available vdW atom-pairwise and many-body methods == With all methods listed below, a dispersion correction is added to the total energy, but also to the atomic forces and stress tensor, such tha...", and the only contributor was "Ftran" (talk))
10:15, 28 February 2025 Huebsch talk contribs deleted page Construction:Category:Van der Waals functionals (content was: "The semilocal and hybrid exchange-correlation functionals do not include the London dispersion forces. Therefore, they can not be applied reliably on systems where the London dispersion forces play an important role. To account more properly for the London dispersion forces in DFT, a correlation dispersion term can be added to the semilocal or hybrid functional. This leads to the so...", and the only contributor was "Ftran" (talk))
10:15, 28 February 2025 Huebsch talk contribs deleted page Construction:Category:Exchange-correlation functionals (content was: "In the Kohn-Sham (KS) formulation of density-functional theory (DFT),{{cite|hohenberg:pr:1964}}{{cite|kohn:pr:1965}} the total energy is given by :<math> E_{\rm tot}^{\rm DFT} = -\frac{1}{2}\sum_{i}\int\psi_{i}^{*}({\bf r})\nabla^{2}\psi_{i}({\bf r})d^{3}r - \sum_{A}\int\frac{Z_{A}}{\left\vert{\bf r}-{\bf R}_{A}\right\vert}n({\bf r})d^{3}r + \frac{1}{2}\int\int\frac{n({\bf r})n({\bf...", and the only contributor was "Ftran" (talk))
10:15, 28 February 2025 Huebsch talk contribs deleted page Category:Semilocal functionals (content before blanking was: "The local and semilocal exchange-correlation functionals depend locally on quantities like the electron density <math>n</math> or the kinetic-energy density <math>\tau</math>. Most of them can be classified into one of the three subcategories listed below, depending on the variables on which <math>E_{\mathrm{xc}}</math> depends. === Local density approximation (LDA) === The LDA functionals are purely local in the sense that they depend solely on <math>n</ma...")
08:33, 11 February 2025 Huebsch talk contribs moved page Construction:LDMATRIX to LDMATRIX without leaving a redirect
08:21, 11 February 2025 Huebsch talk contribs deleted page Construction:TODO (content was: "Feel free to add to do's related to the VASP Wiki below! ==VASP Wiki backlog== * Biased molecular dynamics: write short introduction on Category page, split the linked article in a theory article and a How-to article, add more details to those articles * check pages in Category:Memory and create helpful howto's * Understand what is the option GGA=CO (related to Coulomb hole apparently) and decide what to do with it. * Explain memory requirements for different algorith...")
08:04, 11 February 2025 Huebsch talk contribs created page Construction:LDMATRIX (Created page with "{{TAGDEF|LDMATRIX|.TRUE. {{!}} .FALSE. | .FALSE.}} Description: Computes the zero-field splitting (ZFS) matrix. ---- To compute the zero-field-splitting (ZFS) tensor due to spin-spin interactions in a collinear magnetic calculation ({{TAGO|ISPIN|2}}), set: {{TAGBL|LDMATRIX}} = True # sets default {{TAGBL|LHFCALC}} = True ; {{TAGBL|AEXX}}=0.0 The ZFS arises from spin-spin interactions between unpaired electrons in a high-spin state with a total spin <math> S \ge...")
12:30, 7 February 2025 Huebsch talk contribs moved page Construction:Time-evolution to Time-evolution algorithm without leaving a redirect
10:52, 5 February 2025 Huebsch talk contribs deleted page Construction:Installing VASP.6.X.X (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 the steps below. There is a separate guide to installing VASP.5.X.X. == Requirements == For the compilat...", and the only contributor was "Singraber" (talk))
10:52, 5 February 2025 Huebsch talk contribs deleted page Construction:VASPML Fortran-Interface (content was: "There is an implementation of vaspml written in 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}}. Currently, the c++ version of vaspml does not support all features of Fortran vaspml. Right now the vaspml c++ c...", and the only contributor was "Jona" (talk))
11:00, 7 January 2025 Huebsch talk contribs created page Meta-GGA (Redirected page to Category:Meta-GGA) Tag: New redirect
10:58, 7 January 2025 Huebsch talk contribs moved page Construction:LNOAUGXC to LNOAUGXC without leaving a redirect
07:25, 20 December 2024 Huebsch talk contribs created page LSFBXC (Created page with "{{TAGDEF| LSFBXC |.TRUE. {{!}} .FALSE.|.FALSE.}} Description: Removes sources and drains from the exchange-correlation B field. ---- With {{TAG|LSFBXC}}=T, the sources and drains are removed from the exchange-correlation (XC) B field{{cite|sharma:jctc:2018}} at each step of the electronic minimization. Thus, any XC potential can be constrained to correspond to a Maxwellian magnetic field at the cost of becoming a potential-only XC functional, sinc...")
14:11, 18 December 2024 Huebsch talk contribs deleted page Construction:LPARDH5 (content was: "{{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...", and the only contributor was "Wolloch" (talk))
13:13, 18 December 2024 Huebsch talk contribs moved page Construction:Category:Electron-phonon interactions to Category:Electron-phonon interactions without leaving a redirect
13:13, 18 December 2024 Huebsch talk contribs deleted page Category:Electron-phonon interactions (Deleted to make way for move from "Construction:Category:Electron-phonon interactions")
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
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))
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