Deletion log

Below is a list of the most recent deletions.

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))
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...")
08:21, 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...")
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))
13:22, 24 January 2025 Karsai talk contribs deleted page Construction:Memory requirement for machine-learned force fields (content was: "The machine learning code is parallelized using MPI. It is most efficient if scaLAPACK is used since storing (and working on) large matrices, in particular the design matrix, will then be distributed over the MPI ranks. However, a LAPACK-only version exists as well. In the latter case, only a few matrices are stored in a distributed fashion, so due to the high memory demand, the...", and the only contributor was "Karsai" (talk))
14:42, 18 December 2024 Karsai talk contribs deleted page Construction:ML ICRITERIA (content was: "{{DISPLAYTITLE:ML_ICRITERIA}} {{TAGDEF|ML_ICRITERIA|[integer]}} {{DEF|ML_ICRITERIA|3|if {{TAG|ML_MODE}} {{=}} SELECT and {{TAG|ML_CALGO}} {{=}} 1|1| if {{TAG|ML_MODE}} !{{=}} SELECT and {{TAG|ML_CALGO}} {{=}} 1|0|if {{TAG|ML_CALGO}}{{=}} 0 }} Description: Decides how the error threshold ({{TAG|ML_CTIFOR}}) is updated within the machine learning force field method. {{TAG|ML_CTIF...", and the only contributor was "Karsai" (talk))
14:41, 18 December 2024 Karsai talk contribs deleted page Construction:ML CTIFOR (content was: "{{DISPLAYTITLE:ML_CTIFOR}} {{DEF|ML_CTIFOR|0.002|if {{TAG|ML_CALGO}} {{=}} 0|0.02|if {{TAG|ML_CALGO}} {{=}} 1}} Description: This flag sets the threshold for the error estimation in the machine learning force field method. ---- The use of this tag in combination with the learning algorithms is described here: Machine learning force field calculations: Basics#Sampling of traini...", and the only contributor was "Karsai" (talk))
14:39, 18 December 2024 Karsai talk contribs deleted page Construction:ML CALGO (content was: "{{DISPLAYTITLE:ML_CALGO}} {{TAGDEF|ML_CALGO|[integer]|0}} Description: Chooses error estimation type for on-the-fly training or reselection of local referenc configurations. ---- This tag chooes which algorithm is employed for the error estimation in {{TAG|ML_MODE}}=''TRAIN'' or ''SELECT''. The following two choices are available: *{{TAG|ML_CALGO}}=0: Bayesian error estimation....", and the only contributor was "Karsai" (talk))
14:39, 18 December 2024 Karsai talk contribs deleted page Construction:ML IERR (content was: "{{DISPLAYTITLE:ML_IERR}} {{TAGDEF|ML_IERR|[integer]|0}} Description: Calculation and output frequency of error estimates for {{TAG|ML_MODE}}=''RUN'' computations. ---- This tag sets the interval in units of molecular-dynamics steps at which the error estimates are written to the {{TAG|ML_LOGFILE}}. The error estimate is computed by utilizing the spilling factor if a refit with {{TAG|ML_MODE}}=''REFIT'' was done. The Ma...")
14:34, 18 December 2024 Karsai talk contribs deleted page Construction:Best practices for machine-learned force fields (content was: "Using the machine-learning-force-fields method, VASP can construct force fields based on ab-initio simulations. When constructing, testing, re-learning, and applying a force field, many aspects must be carefully considered. Some best practices are listed here, but note that the list is not exhaustive and the method has not yet been appli...", and the only contributor was "Karsai" (talk))
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 deleted page Category:Electron-phonon interactions (Deleted to make way for move from "Construction:Category:Electron-phonon interactions")
10:59, 18 December 2024 Jona talk contribs deleted page Construction:Müller-Plathe method (content was: "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 axis <math...")
10:59, 18 December 2024 Jona talk contribs deleted page Construction:FMP DIRECTION (content was: "{{DISPLAYTITLE:FMP_DIRECTION}} {{TAGDEF|FMP_DIRECTION|1 {{!}} 2 {{!}} 3 | 3}} Description: Index of the lattice vector <math>\mathbf{a}_i</math> along which the temperature gradient is created in the (Müller-Plathe method). ----- {{TAG|FMP_DIRECTION}} defines the index of 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 Mül...")
10:58, 18 December 2024 Jona talk contribs deleted page Construction:FMP PERIOD (content was: "{{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_DIRECTION...")
10:57, 18 December 2024 Jona talk contribs deleted page Construction:FMP SNUMBER (content was: "{{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|This t...")
10:57, 18 December 2024 Jona talk contribs deleted page Construction:FMP SWAPNUM (content was: "{{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 6.4.4}} =...")
10:56, 18 December 2024 Jona talk contribs deleted page Construction:FMP ACTIVE (content was: "{{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|mind|Th...")
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))
06:24, 16 October 2024 Huebsch talk contribs deleted page This is a test (content was: "<math>\mathbf A</math> <math>supersecret \mathbf A</math> <math>1+1</math> This is a test edit This is a second test edit", and the only contributor was "Ces" (talk))
09:53, 15 July 2024 Vaspmaster talk contribs deleted page Construction:Charge sloshing (Moved into main namespace)
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)
14:15, 12 June 2024 Wolloch talk contribs deleted redirect ENMIN by overwriting (Deleted to make way for move from "Construction:ENMIN")
13:04, 12 June 2024 Jona talk contribs deleted page File:FMP method convergence.png (Deleted old revision 20240612125940!FMP_method_convergence.png: not needed, updated graphic available)
10:40, 12 June 2024 Kaltakm talk contribs deleted page File:SrVO3 GW band.tgz (wrong MIME type cannot upgrade to vasp-6.5.0 tutorial files)
15:49, 11 June 2024 Huebsch talk contribs deleted page Construction:POTCAR (content was: "The {{FILE|POTCAR}} file is a mandatory input file. It contains the pseudopotential for each atomic species used in the calculation. Simple instructions to set up a {{FILE|POTCAR}} file with the correct format: Prepare a POTCAR. Guide on checking which pseudopotential flavor is appropriate for a specific calculation: Choosing pseudopotentials. {{NB|important...", and the only contributor was "Wolloch" (talk))
14:41, 10 June 2024 Kaltakm talk contribs deleted page Construction:ESF NITER (moved to ESF_NINTER)
13:29, 10 June 2024 Jona talk contribs deleted page FML PERIOD (not needed)
13:27, 10 June 2024 Jona talk contribs deleted page FML SWAPNUM (no needed)
13:24, 10 June 2024 Jona talk contribs deleted page FML SNUMBER (not needed)
11:36, 10 June 2024 Jona talk contribs deleted page FMP ACTIVE (testing)
11:30, 10 June 2024 Vaspmaster talk contribs deleted page FML DIRECTION (content was: "#REDIRECT Construction:FMP DIRECTION", and the only contributor was "Wolloch" (talk))
11:28, 10 June 2024 Vaspmaster talk contribs deleted page FML ACTIVE (content was: "#REDIRECT Construction:FMP ACTIVE", and the only contributor was "Wolloch" (talk))
07:32, 17 May 2024 Huebsch talk contribs deleted page Construction:Electrostatics (content was: "#REDIRECT Category:Electrostatics", and the only contributor was "Svijay" (talk))