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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).

12:31, 17 October 2023 Miranda.henrique talk contribs created page Vaspout.h5 (Created page with "{{DISPLAYTITLE:vaspout.h5}} The {{FILE|vaspout.h5}} file is a hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file...")
11:54, 17 October 2023 Ftran talk contribs created page Construction:LRHFCALC (Created page with "{{TAGDEF|LHFCALC|.TRUE. {{!}} .FALSE. |.FALSE.}} Description: {{TAG|LHFCALC}} specifies whether a Hartree-Fock/DFT hybrid functional type calculation is performed. ---- If on...")
11:44, 17 October 2023 Schlipf talk contribs created page File:Bandgap.png (Illustrates how the relative position of two bands changes a system from a semiconductor to a metal.)
11:44, 17 October 2023 Schlipf talk contribs uploaded File:Bandgap.png (Illustrates how the relative position of two bands changes a system from a semiconductor to a metal.)
11:39, 17 October 2023 Schlipf talk contribs created page File:Bandgap.pdf (Illustrates how the relative position of two bands changes a system from a semiconductor to a metal.)
11:39, 17 October 2023 Schlipf talk contribs uploaded File:Bandgap.pdf (Illustrates how the relative position of two bands changes a system from a semiconductor to a metal.)
11:34, 17 October 2023 Schlipf talk contribs created page Construction:BANDGAP (Created page with "{{TAGDEF|BANDGAP|COMPACT {{!}} WEIGHT {{!}} KPOINT|COMPACT}} Description: {{TAG|BANDGAP}} determines the verbosity of the output for reporting the bandgap to the OUTCAR file....")
11:34, 17 October 2023 User account Svijay talk contribs was created by Vaspmaster talk contribs
08:59, 17 October 2023 Wolloch talk contribs moved page Construction:List of all GW/RPA-PAW potentials to Construction:List of all GW-PAW potentials
08:58, 17 October 2023 Miranda.henrique talk contribs created page Vaspwave.h5 (Created page with "The {{FILE|vapwave.h5}} file is the hdf5 counterpart of the {{FILE|WAVECAR}} and {{FILE|CHGCAR}} files. This file contains the orbitals in case {{TAG|LWAVEH5}}=.TRUE. is set i...")
08:58, 17 October 2023 Wolloch talk contribs created page Construction:List of all GW/RPA-PAW potentials (Created page with "This list contains all PAW potentials optimized for correlated electron calculations. {| class="wikitable sortable" |- ! Potential...")
08:46, 17 October 2023 Wolloch talk contribs created page Construction:List of all DFT-PAW potentials (Created page with "The following list contains all DFT-PAW pseudopotentials except hydrogen like potentials with fractional valence. {| clas...")
16:33, 16 October 2023 Tal talk contribs moved page Construction:Plotting the BSE fatband structure to Plotting the BSE fatband structure
16:26, 16 October 2023 Tal talk contribs created page Construction:Category:Time-dependent density functional theory (Created page with "The formalism of the Bethe-Salpeter equation (BSE) allows for calculating the polarizability with the electron-hole interaction and constitutes the state of the art for calcul...")
13:20, 16 October 2023 Wolloch talk contribs created page Construction:Available PAW potentials (Created page with "Projector augmented wave (PAW) potentials are available for all elements in the periodic table from the VASP Portal. These are pseudopotentials for the PAW method and are stor...")
15:09, 13 October 2023 Wolloch talk contribs created page Construction:POTCAR (Created page with "The {{FILE|POTCAR}} file is a mandatory VASP input file. It contains the pseudopotential for each atomic species used in the calculation. {{NB| important | The {{FILE|POTCAR}}...")
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...")
07:24, 13 October 2023 Ftran talk contribs created page Construction:PREC (Created page with "{{TAGDEF|PREC|Low {{!}} Medium {{!}} High {{!}} Normal {{!}} Single {{!}} Accurate}} {{DEF|PREC|Medium|for VASP.4.X|Normal|for VASP.5.X}} Description: {{TAG|PREC}} specifies...")
14:19, 12 October 2023 Pmelo talk contribs created page Construction:Category:Dielectric Functions (Created page with "The dielectric function <math>\epsilon(\mathbf q,\omega)</math> descrives the electric response of a system when perturbed by an external electric field. Depending on the ori...")
10:30, 12 October 2023 Wolloch talk contribs created page File:Sketch Pseudopotentials.png (A Sketch taken from Wikipedia (https://de.wikipedia.org/wiki/Pseudopotential) which illustrates the basic concept of a pseudopotential.)
10:30, 12 October 2023 Wolloch talk contribs uploaded File:Sketch Pseudopotentials.png (A Sketch taken from Wikipedia (https://de.wikipedia.org/wiki/Pseudopotential) which illustrates the basic concept of a pseudopotential.)
09:10, 12 October 2023 Wolloch talk contribs moved page Construction:Pseudo potentials to Construction:Category:Pseudopotentials (I think that pseudopotential is really the preferred spelling. On the Wiki both "pseudo potential" and "pseudopotential" are used, but the latter is much more common in literature)
08:55, 12 October 2023 Wolloch talk contribs moved page Category:Pseudo potentials to Construction:Pseudo potentials (Mistakes where made)
08:54, 12 October 2023 Wolloch talk contribs created page Category:Pseudo potentials (Created page with "Pseudo potentials, or sometimes effective potentials, are commonly used to speed up electronic structure calculations. The main idea is to separate the valence electrons from...")
07:53, 12 October 2023 Ftran talk contribs created page Construction:GGA COMPAT (Created page with "{{DISPLAYTITLE:GGA_COMPAT}} {{TAGDEF|GGA_COMPAT|.TRUE. {{!}} .FALSE. |.TRUE.}} Description: This flag restores the full lattice symmetry for gradient corrected functionals. -...")
11:58, 5 October 2023 Karsai talk contribs created page Construction:Category:Biased molecular dynamics (Created page with "== Theoretical background == The probability density for a geometric parameter ξ of the system driven by a Hamiltonian: :<math> H(q,p) = T(p) + V(q), \; </math> with ''T''...")
12:25, 4 October 2023 User account Pmelo talk contribs was created by Vaspmaster talk contribs
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
09:44, 29 September 2023 Kaltakm talk contribs deleted page Contstruction:LSINGLES (content was: "{{TAGDEF|LSINGLES|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: calculate singles contribution to correlation energy using GW algorithms.{{cite|klimes:jcp:143}} ---- This tag can be used to calculate the singles contributions to the correlation energy that can be represented by following Feynman (time-ordered) diagrams:{{cite|kaltak:thesis2015}}{{cite|klimes:jcp:143}} File:S...", and the only contributor was "Kaltakm" (talk))
09:44, 29 September 2023 Kaltakm talk contribs created page Construction:LSINGLES (Created page with "{{TAGDEF|LSINGLES|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: calculate singles contribution to correlation energy using GW algorithms.{{cite|klimes:jcp:143}} ---- This tag c...")
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
07:24, 21 September 2023 Kaltakm talk contribs created page File:SinglesDiagrams.png (Feynman Diagrams of Singles contribution to the correlation energy.)
07:24, 21 September 2023 Kaltakm talk contribs uploaded File:SinglesDiagrams.png (Feynman Diagrams of Singles contribution to the correlation energy.)
12:31, 20 September 2023 Kaltakm talk contribs created page Contstruction:LSINGLES (Created page with "{{TAGDEF|LSINGLES|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: calculate singles contribution to correlation energy using GW algorithms.{{cite|klimes:jcp:143}} ---- This tag c...")
11:12, 20 September 2023 Kaltakm talk contribs created page Construction:Singles correlation energy (Created page with "== Singles correlation energy == ---- Category:Many-body perturbation theory Category:Theory Category:VASP6 Category:Low-scaling GW and RPA Category:GW")
08:26, 10 September 2023 Tbucko talk contribs created page CSVR PERIOD (Created page with "{{DISPLAYTITLE:CSVR_PERIOD}} {{TAGDEF|CSVR_NCHAINS|[real]|40}} Description: Time scale of the CSVR thermostat in terms of the number of MD steps. ----...") Tag: Visual edit: Switched
07:55, 9 September 2023 Tbucko talk contribs created page CSVR thermostat (Created page with "One popular strategy to control temperature in NVT MD is to rescale atomic velocities at a certain predefined frequency by some factor in such a way that the total kinetic ene...")
10:34, 10 August 2023 Karsai talk contribs deleted page Construction:ISIF (content was: "{{TAGDEF|ISIF|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4 {{!}} 5 {{!}} 6 {{!}} 7}} {{DEF|ISIF|0|for {{TAG|IBRION}}{{=}}0 (molecular dynamics) or {{TAG|LHFCALC}}{{=}}.TRUE.|2|else}} Description: {{TAG|ISIF}} determines whether the stress tensor is calculated and which principal degrees-of-freedom are allowed to change in relaxation and molecular dynamics runs. ---- {{TAG|ISIF}} determines whet...", and the only contributor was "Jona" (talk))
09:35, 10 August 2023 Jona talk contribs created page Construction:ISIF (Created page with "{{TAGDEF|ISIF|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4 {{!}} 5 {{!}} 6 {{!}} 7}} {{DEF|ISIF|0|for {{TAG|IBRION}}{{=}}0 (molecular dynamics) or {{TAG|LHFCALC}}{{=}}.TRUE.|2|else}} De...")
10:23, 10 July 2023 Karsai 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. When constructing, t...")
15:34, 3 July 2023 Karsai talk contribs moved page Construction:Machine learning force field: Theory to Machine learning force field: Theory
15:34, 3 July 2023 Karsai talk contribs deleted page Machine learning force field: Theory (content was: "Here we present the theory for on-the-fly machine learning force fields. The theory will be presented in a very condensed manner and for a more detailed description of the methods, we refer the readers to Refs. {{cite|jinnouchi:prl:2019}}, {{cite|jinnouchi2:arx:2019}} and {{cite|jinnouchi:jcm:20}}. == Introduction == Molecular dynamics is one of the most important methods for th...", and the only contributor was "Karsai" (talk))
12:52, 16 June 2023 Karsai talk contribs created page Construction:Machine learning force field: Theory (Created page with "Here we present the theory for on-the-fly machine learning force fields. The theory will be presented in a very condensed manner and for a more detailed description of the met...")
13:32, 17 May 2023 Tbucko talk contribs created page NHC NS (Created page with "{DISPLAYTITLE:NHC_NS}} {{TAGDEF|NHC_NS|[integer]|1|3|7}} Description: The number of subdivisions of each RESPA step used in the integration step used in propagation of thermo...")
13:25, 17 May 2023 Tbucko talk contribs created page NHC NRESPA (Created page with "{{DISPLAYTITLE:NHC_NRESPA}} {{TAGDEF|NHC_NRESPA|[integer]|1}} Description: The number of subdivisions of the integration step used in propagation of thermostat variables in [...") Tag: Visual edit: Switched