Deletion log
Below is a list of the most recent deletions.
- 06:25, 8 May 2024 Huebsch talk contribs deleted page Construction:Ensembles (content was: "Intro == Theory == == HowTo == == References == <references/> EnsemblesCategory:Molecular dynamics", and the only contributor was "Huebsch" (talk))
- 14:10, 20 March 2024 Karsai talk contribs deleted page Construction:ML NRANK SPARSDES (content was: "{{DISPLAYTITLE:ML_NRANK_SPARSDES}} {{TAGDEF|ML_NRANK_SPARSDES|[integer]|5}} Description: This tag sets the number of highest eigenvalues to which the correlation is measured within the angular descriptor sparsification (within the machine learning force field method). {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- This tag usually does not need to be changed by th...", and the only contributor was "Karsai" (talk))
- 14:09, 20 March 2024 Karsai talk contribs deleted page Construction:ML RDES SPARSDES (content was: "{{DISPLAYTITLE:ML_RDES_SPARSDES}} {{TAGDEF|ML_RDES_SPARSDES|[real]|0.5}} Description: Sets the ratio of descriptors kept during angular-descriptor sparsification. {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- During angular-descriptor sparsification ({{TAG|ML_LSPARSDES}}=T), insignifi...", and the only contributor was "Karsai" (talk))
- 14:08, 20 March 2024 Karsai talk contribs deleted page Construction:ML LSPARSDES (content was: "{{DISPLAYTITLE:ML_LSPARSDES}} {{TAGDEF|ML_LSPARSDES|[logical]|.FALSE.}} Description: Specifies whether angular-descriptor sparsification is enabled within the machine learning force field method. {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- To use the Machine learning force field: Theory#Sparsification of angular descriptors|sparsification of angular descripto...", and the only contributor was "Karsai" (talk))
- 14:07, 20 March 2024 Karsai talk contribs deleted page Construction:ML DESC TYPE (content was: "{{DISPLAYTITLE:ML_DESC_TYPE}} {{TAGDEF|ML_DESC_TYPE|[integer]|0}} Description: This tag selects the descriptor type of the three-body descriptor used in machine learning force fields. {{NB|mind|This tag is only available as of VASP 6.4.3.}} ---- {{NB|mind|This tag is only available for {{TAG|ML_MODE}}{{=}}'refit' and {{TAG|ML_MODE}}{{=}}'run'}}. This tag selects how the three-bo...", and the only contributor was "Karsai" (talk))
- 13:17, 19 March 2024 Huebsch talk contribs deleted page METAGGA (Deleted to make way for move from "Construction:METAGGA")
- 12:29, 19 March 2024 Huebsch talk contribs deleted page PARAM2 (Deleted to make way for move from "Construction:PARAM2")
- 12:28, 19 March 2024 Huebsch talk contribs deleted page PARAM1 (Deleted to make way for move from "Construction:PARAM1")
- 12:16, 19 March 2024 Huebsch talk contribs deleted page Nonlocal vdW-DF functionals (Deleted to make way for move from "Construction:Nonlocal vdW-DF functionals")
- 12:12, 19 March 2024 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))
- 12:11, 19 March 2024 Huebsch talk contribs deleted page Construction:Makefile.include (content was: "{{DISPLAYTITLE:makefile.include}} Writing a <code>makefile.include</code> file from scratch is not easy, so we suggest taking one of archetypical files that closely resembles your system as a starting point. It is necessary to customize it anyways to set appropriate paths etc. Optionally, you can enable additional features by setting precompiler flags or lin...", and the only contributor was "Ftran" (talk))
- 07:48, 26 February 2024 Huebsch talk contribs deleted page IBAND (Deleted to make way for move from "Construction:IBAND")
- 07:47, 26 February 2024 Huebsch talk contribs deleted page KPUSE (Deleted to make way for move from "Construction:Kpuse")
- 09:07, 21 February 2024 Huebsch talk contribs deleted page Category:VASP6 (content was: "Features that are likely to be released and already documented are enumerated below. However, it needs to be understood that some features that are listed below might not become available in the first release of VASP.6, though, they likely to become available in the long run. Features that are scheduled for release with VASP.6 include * Combining MPI and OpenMP * OpenACC to support GPUs * X-ray absorption spectroscopy (XAS)...")
- 08:08, 21 February 2024 Kaltakm talk contribs deleted page Construction:DMFT BASIS (content was: "{{DISPLAYTITLE:DMFT_BASIS}} {{TAGDEF|DMFT_BASIS|MLWF {{!}} BLOCH {{!}} LOCPROJ}} Description: Specifies which basis is used for Coulomb matrix elements in CRPA calculations. ---- This tag is effective for {{TAG|ALGO}}=CRPA[R] and {{TAG|ALGO}}=2E4W and is ignored otherwise. The tag affects how {{TAG|NTARGET_STATES}} is interpreted. For instance DMFT_BASIS = BLOCH NTARGET_STATES = 1 4 5 8 evaluates the Coulomb matrix elements in the Bloch basis for band 1, 4, 5 and 8. In...")
- 07:36, 14 February 2024 Huebsch talk contribs deleted page PARCHG (Deleted to make way for move from "Construction:PARCHG")
- 12:02, 9 February 2024 Huebsch talk contribs deleted page LPARD (Deleted to make way for move from "Construction:LPARD")
- 12:01, 9 February 2024 Huebsch talk contribs deleted page LSEPK (Deleted to make way for move from "Construction:LSEPK")
- 11:59, 9 February 2024 Huebsch talk contribs deleted page Construction:LSEPB (content was: "{{TAGDEF|LSEPB|[logical]|.FALSE.}} Description: Specifies whether the partial charge density is summed up for all selected bands or separated and printed out in different files. ---- If {{TAG|LPARD}} = .TRUE. the partial charge density is calculated for a subset of bands selected via the {{TAG|IBAND}}, {{TAG|NBMOD}}, and {{TAG|EINT}} tags. If {{TAG|LSEPB}} is set to .TRUE., s...", and the only contributor was "Wolloch" (talk))
- 11:57, 9 February 2024 Huebsch talk contribs deleted page NBMOD (Deleted to make way for move from "Construction:NBMOD")
- 11:57, 9 February 2024 Huebsch talk contribs deleted page EINT (Deleted to make way for move from "Construction:EINT")
- 11:24, 8 February 2024 Miranda.henrique talk contribs deleted page Category:Static dielectric properties (content was: "== Theory == *Static dielectric matrix, ion-clamped piezoelectric tensor and the Born effective charges using density functional perturbation theory: {{TAG|LEPSILON}}. == How to == *Static dielectric matrix, ion-clamped piezoelectric tensor and the Born effective charges using density functional perturbation theory: {{TAG|LEPSILON}}. ---- Category:VASP|Static dielectric p...", and the only contributor was "Karsai" (talk))
- 11:06, 8 February 2024 Huebsch talk contribs deleted page Construction:Available USPP LDA potentials for occupied states calculations (content was: "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! ENAMX [eV] |- | H.75 || 0.75 || 200.0 |- | H1.25 || 1.25 || 200.0 |- | H_200eV || 1 || 200.0 |- | H_soft || 1 || 150.0 |- | Li || 1 || 76.427 |- | Li_h || 1 || 200...", and the only contributor was "Wolloch" (talk))
- 11:06, 8 February 2024 Huebsch talk contribs deleted page Construction:Available USPP PW91 potentials for occupied states calculations (content was: "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! ENAMX [eV] |- | H_200eV || 1 || 200.0 |- | H_soft || 1 || 150.0 |- | Li || 1 || 76.254 |- | Li_h || 1 || 250.0 |- | Li_pv || 1 || 250.0 |- | Be || 2 || 251.408...", and the only contributor was "Wolloch" (talk))
- 11:05, 8 February 2024 Huebsch talk contribs deleted page Construction:Available PAW PBE.64 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))
- 11:05, 8 February 2024 Huebsch talk contribs deleted page Construction:Available PAW LDA.64 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> || 404.806 |- | Li_AE_GW || 3 |...", and the only contributor was "Wolloch" (talk))
- 11:05, 8 February 2024 Huebsch talk contribs deleted page Construction:Available PAW LDA.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> || 404.806 |- | Li_AE_GW || 3 |...", and the only contributor was "Wolloch" (talk))
- 11:05, 8 February 2024 Huebsch talk contribs deleted page Construction:Available PAW PBE.52 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))
- 11:05, 8 February 2024 Huebsch talk contribs deleted page Construction:Available PAW LDA.64 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))
- 11:05, 8 February 2024 Huebsch talk contribs deleted page Construction:Available PAW LDA.52 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))
- 11:05, 8 February 2024 Huebsch talk contribs deleted page Construction:Available PAW LDA.54 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))
- 11:05, 8 February 2024 Huebsch talk contribs deleted page Construction:Available PAW LDA.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> || 404.806 |- | Li_AE_GW || 3 |...", and the only contributor was "Wolloch" (talk))
- 11:05, 8 February 2024 Huebsch talk contribs deleted page Construction:Available PAW LDA.54 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> || 404.806 |- | Li_AE_GW || 3 |...", and the only contributor was "Wolloch" (talk))
- 11:05, 8 February 2024 Huebsch talk contribs deleted page Construction:Available PAW PBE.54 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))
- 11:04, 8 February 2024 Huebsch talk contribs deleted page Construction:Available PAW LDA.52 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> || 404.806 |- | Li_AE_GW || 3 |...", and the only contributor was "Wolloch" (talk))
- 11:04, 8 February 2024 Huebsch talk contribs deleted page Construction:Available PAW PBE.52 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))
- 11:03, 8 February 2024 Huebsch talk contribs deleted page Construction:Available PAW PBE.54 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))
- 11:03, 8 February 2024 Huebsch talk contribs deleted page Construction:Available PAW PBE.64 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_GW_new || 1 || <math>1s^{1}</math> || 536.615 |- | H_h_GW || 1 || <math>1s^{1}</math> || 700.0 |- | He_GW || 2 |...", and the only contributor was "Wolloch" (talk))
- 11:02, 8 February 2024 Huebsch talk contribs deleted page Construction:Available PAW PW91 (2006) potentials for occupied states calculations (content was: "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! ENAMX [eV] |- | H || 1 || 250.0 |- | H.5 || 0.5 || 250.0 |- | H.75 || 0.75 || 250.0 |- | H1.25 || 1.25 || 250.0 |- | H1.5 || 1.5 || 250.0 |- | H_h || 1 || 700.0...", and the only contributor was "Wolloch" (talk))
- 11:02, 8 February 2024 Huebsch talk contribs deleted page Construction:Available PAW LDA (2010) potentials for unoccupied states calculations (content was: "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! ENAMX [eV] |- | H_GW || 1 || 400.725 |- | H_h_GW || 1 || 822.759 |- | H_nc_GW || 1 || 1000.0 |- | He_GW || 2 || 404.806 |- | Li_AE_GW || 3 || 433.253 |- | Li_AE_GW...", and the only contributor was "Wolloch" (talk))
- 11:02, 8 February 2024 Huebsch talk contribs deleted page Construction:Available PAW LDA (2010) potentials for occupied states calculations (content was: "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! ENAMX [eV] |- | Free || 0 || 250.0 |- | H || 1 || 250.0 |- | H.25 || 0.25 || 419.126 |- | H.33 || 0.33 || 250.0 |- | H.5 || 0.5 || 250.0 |- | H.66 || 0.66 || 250.4...", and the only contributor was "Wolloch" (talk))
- 11:02, 8 February 2024 Huebsch talk contribs deleted page Construction:Available PAW PBE (2010) potentials for occupied states calculations (content was: "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! ENAMX [eV] |- | H || 1 || 250.0 |- | H.5 || 0.5 || 250.0 |- | H.75 || 0.75 || 250.0 |- | H1.25 || 1.25 || 250.0 |- | H1.5 || 1.5 || 250.0 |- | H_h || 1 || 700.0...", and the only contributor was "Wolloch" (talk))
- 11:01, 8 February 2024 Huebsch talk contribs deleted page Construction:Available PAW PBE (2010) potentials for unoccupied states calculations (content was: "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! ENAMX [eV] |- | C_GW || 4 || 413.992 |- | N_s_GW || 5 || 296.495 |- | O_GW || 6 || 414.635 |- | O_s_GW || 6 || 300.688 |- | F_d_GW || 7 || 487.698 |- | Mg_pv_GW ||...", and the only contributor was "Wolloch" (talk))
- 11:01, 8 February 2024 Huebsch talk contribs deleted page Construction:List of all DFT-PAW potentials (content was: "The following list contains all DFT-PAW pseudopotentials except hydrogen like potentials with fractional valence. {| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Electronic Configuration !! ENAMX [eV] |- | H || 1 || <math>1s^{1}</math> || 250.0 |- | H_AE || 1 || <math>1s^{1}</math> || 100...", and the only contributor was "Wolloch" (talk))
- 11:01, 8 February 2024 Huebsch talk contribs deleted page Construction:List of all GW-PAW potentials (content was: "This list contains all PAW potentials optimized for correlated electron calculations. {| class="wikitable sortable mw-collapsible mw-collapsed" | colspan="4" style="text-align:center"| PAW potentials optimized for calculations involving unoccupied bands |- ! Potential name !! Number of valence electrons !! Electronic Configuration !...", and the only contributor was "Wolloch" (talk))
- 16:20, 6 February 2024 Miranda.henrique talk contribs deleted page Diffcult to converge systems (content was: "#REDIRECT Difficult to converge systems", and the only contributor was "Miranda.henrique" (talk))
- 16:16, 6 February 2024 Miranda.henrique talk contribs deleted page Construction:Diffcult to converge systems (content was: "#REDIRECT Diffcult to converge systems", and the only contributor was "Miranda.henrique" (talk))
- 15:08, 6 February 2024 Miranda.henrique talk contribs deleted page Construction:Computing the phonon dispersion (content was: "#REDIRECT Computing the phonon dispersion", and the only contributor was "Miranda.henrique" (talk))
- 09:45, 6 February 2024 Huebsch talk contribs deleted page VACPOTAV (content was: "#REDIRECT LVACPOTAV", and the only contributor was "Svijay" (talk))
- 11:23, 31 January 2024 Huebsch talk contribs deleted page Category:Dielectric properties (Deleted to make way for move from "Construction:Category:Dielectric properties")
- 13:22, 19 January 2024 Kaltakm talk contribs deleted page Construction:Singles correlation energy (content was: "== Singles correlation energy == ---- Category:Many-body perturbation theoryCategory:TheoryCategory:VASP6Category:Low-scaling GW and RPACategory:GW", and the only contributor was "Kaltakm" (talk))
- 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))
- 07:29, 23 October 2023 Miranda.henrique talk contribs deleted page Construction:HDF5 support (content was: "Since VASP 6.2.0 we started supporting the feature of reading and writing hdf5 files. The HDF5 file format {{cite|hdf5format:web}} is a hierarchical data file designed to store large amounts of numeric data. This file format combines the flexibility and hierarchy of an XML file with the speed and size economy of binary files. The writing and reading...", and the only contributor was "Miranda.henrique" (talk))
- 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 deleted page IMAGES (Deleted to make way for move from "Construction:IMAGES")
- 11:26, 20 October 2023 Huebsch talk contribs deleted page Nudged elastic bands (Deleted to make way for move from "Construction:Nudged elastic bands")
- 10:24, 20 October 2023 Vaspmaster talk contribs deleted page Construction:RMM-DIIS (content has been moved into the main namespace)
- 08:25, 20 October 2023 Vaspmaster talk contribs deleted page Davidson iteration scheme (Has been replaced)
- 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))
- 15:18, 19 October 2023 Vaspmaster talk contribs deleted page Self-Consistency Cycle (Replaced)
- 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))
- 13:25, 19 October 2023 Wolloch talk contribs deleted redirect Construction:Available pseudopotentials by overwriting (Deleted to make way for move from "Construction:Lists of pseudopotentials")
- 13:59, 18 October 2023 Wolloch talk contribs deleted redirect Construction:Recommended PAW potentials for calculations involving unoccupied states by overwriting (Deleted to make way for move from "Construction:Construction:Recommended PAW potentials for calculations of mainly occupied states")
- 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))
- 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))
- 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))
- 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")
- 13:04, 3 May 2023 Huebsch talk contribs deleted page Category:Ensembles (Deleted to make way for move from "Construction:Category:Ensembles")
- 09:03, 28 April 2023 Karsai talk contribs deleted page Construction:ML MCONF (content before blanking was: "{{DISPLAYTITLE:ML_MCONF}} {{TAGDEF|ML_MCONF|[integer]|see below}} Description: This tag sets the maximum number of structures stored in memory that are used for training in the machine learning force field method. ---- The defaults for {{TAG|ML_MCONF}} are different for each different {{TAG|ML_MODE}} setting. Here are the defaults for each mode: *{{TAG|ML_MODE}}='TRAIN': **No {{TAG|ML_AB}} present (learning from scratch): <math>\quad</math> min(1500, max(1,{{T...")
- 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 deleted page NVE ensemble (Deleted to make way for move from "Construction:NVE ensemble")
- 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 deleted page NpH ensemble (Deleted to make way for move from "Construction:NpH ensemble")
- 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)...")
- 09:13, 14 April 2023 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 applied to...", and the only contributor was "Jona" (talk))
- 09:12, 14 April 2023 Karsai talk contribs deleted page Construction:ML MODE (content was: "{{DISPLAYTITLE:ML_MODE}} {{TAGDEF|ML_MODE|[string]|NONE}} Description: String-based tag selecting operation mode for machine learning force fields. {{NB|mind|This tag is only available as of VASP.6.4.0.}} ---- This tag acts as a "super tag" and selects the operation mode by selecting the defaults for all other tags. Every tag that is affected by this "super tag" can be overwritt...", and the only contributor was "Karsai" (talk))
- 09:11, 14 April 2023 Karsai talk contribs deleted page Construction:ML MB (content was: "{{DISPLAYTITLE:ML_MB}} {{TAGDEF|ML_MB|[integer]|see below}} Description: This tag sets the maximum number of local reference configurations (i.e. basis functions in the kernel) in the machine learning force field method. ---- The defaults for {{TAG|ML_MB}} are different for each different {{TAG|ML_MODE}} setting. Here are the defaults for each mode: *{{TAG|ML_MODE}}='TRAIN': **...", and the only contributor was "Karsai" (talk))
- 09:10, 14 April 2023 Karsai talk contribs deleted page Construction:ML ICRITERIA (content was: "{{DISPLAYTITLE:ML_ICRITERIA}} {{TAGDEF|ML_ICRITERIA|[integer]}} {{DEF|ML_ICRITERIA|3|for {{TAG|ML_MODE}} {{=}} SELECT|1|else}} Description: Decides whether ({{TAG|ML_ICRITERIA}}>0) or how the Bayesian error threshold ({{TAG|ML_CTIFOR}}) is updated within the machine learning force field method. {{TAG|ML_CTIFOR}} determines whether a first-principles calculation is performed. ---- The use of this tag in combination with the learning algorithms is described here: Machine lear...")
- 14:48, 23 November 2022 Kaltakm talk contribs deleted page Construction:NBANDS WAVE (published)
- 14:47, 23 November 2022 Kaltakm talk contribs deleted page Construction:NOMEGA DUMP (published)
- 14:46, 23 November 2022 Kaltakm talk contribs deleted page Construction:LALL IN ONE (published)
- 14:46, 23 November 2022 Kaltakm talk contribs deleted page Construction:IALL IN ONE (published)
- 14:46, 23 November 2022 Kaltakm talk contribs deleted page Construction:NBANDSEXACT (published)
- 16:17, 7 November 2022 Kaltakm talk contribs undeleted page Construction:NBANDS WAVE (4 revisions)
- 16:16, 7 November 2022 Kaltakm talk contribs deleted page Construction:NBANDS OUT (content was: "{{TAGDEF|NBANDS_OUT|[integer]}} {{DEF|NBANDS_OUT |{{TAG|NBANDSGW}} |for {{TAG|LALL_IN_ONE}}{{=}}.TRUE. and {{TAG|NBANDS}}<1 |{{TAG|NBANDS}} |for {{TAG|LALL_IN_ONE}}{{=}}.TRUE. and {{TAG|NBANDS}}>0 |{{TAG|NBANDSEXACT}}|for {{TAG|LALL_IN_ONE}}{{=}}.FALSE. and {{TAG|NBANDS}}<1 |{{TAG|NBANDS}} |for {{TAG|LALL_IN_ONE}}{{=}}.FALSE. and {{TAG|NBANDS}}>0 }} Description: {...", and the only contributor was "Kaltakm" (talk))
- 14:34, 7 November 2022 Kaltakm talk contribs deleted page Construction:NBANDS WAVE (content was: "{{TAGDEF|NBANDS_WAVE|[integer]}} {{DEF|NBANDS_WAVE |{{TAG|NBANDSGW}} |for {{TAG|LALL_IN_ONE}}{{=}}.TRUE. and {{TAG|NBANDS}}<1 |{{TAG|NBANDS}} |for {{TAG|LALL_IN_ONE}}{{=}}.TRUE. and {{TAG|NBANDS}}>0 |{{TAG|NBANDSEXACT}}|for {{TAG|LALL_IN_ONE}}{{=}}.FALSE. and {{TAG|NBANDS}}<1 |{{TAG|NBANDS}} |for {{TAG|LALL_IN_ONE}}{{=}}.FALSE. and {{TAG|NBANDS}}>0 }} Description:...", and the only contributor was "Kaltakm" (talk))
- 08:08, 7 November 2022 Kaltakm talk contribs deleted page Construction:IALL IN ONE MBPT (content was: "{{TAGDEF|IALL_IN_ONE|[integer]}} {{DEF|IALL_IN_ONE|-1|for {{TAG|LALL_IN_ONE}}{{=}}.TRUE.|1|for {{TAG|LALL_IN_ONE}}{{=}}.FALSE.}} Description: {{TAG|IALL_IN_ONE}}>0 enables the all-in-one mode for many-body perturbation theory calculations, i.e., {{TAG|ALGO}}=ACFDT[R], [EV]GW0[R]...", and the only contributor was "[[Special:Contributions/Kaltakm|Kaltakm" (talk))
- 07:47, 7 November 2022 Kaltakm talk contribs deleted page Construction:ALL IN ONE (content was: "{{TAGDEF|ALL_IN_ONE|[integer]}} {{DEF|ALL_IN_ONE|-1|}} Description: {{TAG|ALL_IN_ONE}}>0 enables the all-in-one many-body perturbation theory calculations, i.e., {{TAG|ALGO}}=ACFDT[R], [EV]GW0[R], Practical_guide_to_GW_calculations#Fully_self-consistent_GW_caluclations:_GWR|...", and the only contributor was "Kaltakm" (talk))
- 13:12, 4 November 2022 Kaltakm talk contribs deleted page Construction:IALL IN ONE MBPT (content was: "{{TAGDEF|IALL_IN_ONE_MBPT|[integer]}} {{DEF|IALL_IN_ONE_MBPT|-1|}} Description: {{TAG|IALL_IN_ONE_MBPT}}>0 enables the all-in-one MBPT calculation, i.e., {{TAG|ALGO}}=(EV)GWR, RPAR, and ACFDTR. It is available as of VASP.6.4.0. ---- In the all-in-one mode, VASP automatically performs the necessary steps prior to the MBPT calculation. The MBPT calculation includes the maximum available number of bands for the chosen {{TAG|ENCUT}}. {{NB|tip|Although all the bands are automatica...")
- 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))
- 07:17, 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 deleted page POSCAR (Deleted to make way for move from "Construction:POSCAR")
- 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))
- 14:17, 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))
- 10:47, 19 July 2022 Miranda.henrique talk contribs deleted page Category:Lattice Vibrations (content was: "== Theoretical background == *{{TAG|Electron-phonon interactions theory}}. == How to == *<math>\Gamma</math> phonons from finite differences: {{TAG|Phonons from finite differences}}. *{{TAG|Electron-phonon interactions from Monte-Carlo sampling}}. ---- Lattice Vibrations", and the only contributor was "Karsai" (talk))
- 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...")
- 08:47, 19 July 2022 Karsai talk contribs deleted page Category:Dielectric Properties (content was: "== Theory == *Static dielectric matrix, ion-clamped piezoelectric tensor and the Born effective charges using density functional perturbation theory: {{TAG|LEPSILON}}. *Frequency dependent dielectric properties: {{TAG|LOPTICS}}. *Berry phases and finite electric fields: {{TAG|Berry phases and finite electric fields}}. *Calculation of X-ray abpsorption spectra (XAS): {{TAG|XAS t...", and the only contributor was "Karsai" (talk))
- 08:06, 19 July 2022 Vaspmaster talk contribs deleted page Programming in VASP (content was: "This page is outdated. We are working on a new style-guide. In VASP.4.X, the module ''prec'' must be included in all subroutines, and USE prec at the beginning of all subroutines. All real and complex variables must be defined as ''REAL(q)'' and ''COMPLEX(q)'' ('''never''': ''REAL'' or ''COMPLEX''). The use of ''IMPLICIT NONE'' is strongly recommended, but currently not used in all subroutines. If you do not use ''IMPLICIT NONE'', you must use IMPLICIT REAL...")
- 08:05, 19 July 2022 Vaspmaster talk contribs undeleted page Programming in VASP (4 revisions)
- 08:04, 19 July 2022 Vaspmaster talk contribs deleted page Programming in VASP (content was: "This page is outdated. We are working on a new style-guide. In VASP.4.X, the module ''prec'' must be included in all subroutines, and USE prec at the beginning of all subroutines. All real and complex variables must be defined as ''REAL(q)'' and ''COMPLEX(q)'' ('''never''': ''REAL'' or ''COMPLEX''). The use of ''IMPLICIT NONE'' is strongly recommended, but currently not used in all subroutines. If you do not use ''IMPLICIT NONE'', you must use IMPLICIT REAL...")
- 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 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))
- 09:31, 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...")
- 09:12, 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))
- 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...")
- 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))
- 07:39, 10 May 2022 Ftran talk contribs deleted redirect Hybrid functionals: formalism by overwriting (Deleted to make way for move from "Construction:Hybrid functionals: formalism")
- 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")
- 16:31, 27 April 2022 Huebsch talk contribs deleted page KPOINTS (Deleted to make way for move from "Construction:KPOINTS")
- 15:33, 15 April 2022 Karsai talk contribs deleted page Calcprofile2D (content was: "<pre> #!/usr/bin/python from math import * def gauss_pot(x,y,x0,y0,h,w): en=h*e**(-((x-x0)**2+(y-y0)**2)/2.0/w**2) return en ff=raw_input('File name?\n') f=open(ff,'r') data=[] h=[] w=[] for line in f.readlines(): line=line.split() x=[] if (len(line)>2): for i in range(len(line)-2): x.append(float(line[i])) data.append(x) h.append(float(line[-2]))...", and the only contributor was "Karsai" (talk))
- 15:30, 15 April 2022 Karsai talk contribs deleted page Gnuplot XANES C (content was: "<pre> unset ytics set xrange [280:310] set xlabel "Energy (eV)" set ylabel "Absorption (arbitrary units)" plot "CORE_DIELECTRIC_IMAG.dat" using 1:2 with lines lw 2 ti "VASP",\ "C_PARATEC_aligned_to_VASP.dat" using 1:2 with lines ti "PAW lit",\ "C_XAS_aligned_to_VASP.dat" using 1:2 with lines ti "Exp" pause -1 </pre>", and the only contributor was "Karsai" (talk))
- 15:24, 15 April 2022 Karsai talk contribs deleted page Plot core imdiel (content was: "<pre> #!/bin/bash parallel=-1 normal=-1 all=-1 tauc=-1 trace=-1 while $# -gt 0 do key="$1" case $key in -parallel) parallel=0 ;; -normal) normal=0 ;; -trace) trace=0 ;; -tauc) tauc=0 ;; esac shift done cat > helpscript.perl <<EOF #!/bin/perl use strict; use warnings; my \$mode=shift; while(<>) { chomp;...", and the only contributor was "Karsai" (talk))
- 15:23, 15 April 2022 Karsai talk contribs deleted page Quasi harm 4x4x4 diamond create pos and run vasp (content was: "<pre> #! /bin/bash # please enter your executable path here vasp_exec=./vasp_gam #please enter the number of processors used for VASP here np=8 cp INCAR.qh INCAR for i in 6.13521592 6.27789536 6.4205748 6.56325424 6.70593368 6.84861312 6.99129256 7.133972 7.27665144 7.41933088 7.56201032 7.70468976 7.8473692 7.99004864 8.13272808 do sed "s/7.13397200/${i}/g" POSCAR.4x4x4 > PO...", and the only contributor was "Karsai" (talk))
- 15:23, 15 April 2022 Karsai talk contribs deleted page Quasi harm 4x4x4 diamond make energy vs volume plots (content was: "<pre> #!/bin/bash bandshift=0 gwrun=-1 dgbd=-1 val=-1 con=-1 gwldadiff=-1 test=-1 while $# -gt 0 do key="$1" case $key in esac shift done if [ -f "helpscript.perl" ]; then rm helpscript.perl fi cat > helpscript.perl <<EOF #!/bin/perl use strict; use warnings; my \$zahler=0; my @entropy=0; my \$ezp=0; my \$fhelmholtz=0; my \$uenergy; my \$kboltzmann=8.6...", and the only contributor was "Karsai" (talk))
- 15:22, 15 April 2022 Karsai talk contribs deleted page Quasi harm 4x4x4 diamond obtain fitting (content was: "<pre> #!/bin/bash for i in OUTTEMP_* do cp $i OUTTEMP.current #extract temperature temp=`head -n 1 OUTTEMP.current|awk '{print $3}'` #do fitting gnuplot -e "E(V)=E0+9.0/8.0*B0*V0*((V0/V)**(2.0/3.0)-1)**2 + 9.0/16.0*B0*\ (B0P-4)*V0*((V0/V)**(2.0/3.0)-1.0)**3.0 + R*((V0/V)**(2.0/3.0)-1.0)**4.0;\ B0P = 1;B0 = 1;V0 = 720;E0 = -1150;R = -1.0;fit E(x) 'OUTT...", and the only contributor was "Karsai" (talk))
- 15:18, 15 April 2022 Karsai talk contribs deleted page Extract temp cd carbon (content was: "<pre> !/bin/bash if [ -f gap_vs_temp.dat ] then rm gap_vs_temp.dat fi touch gap_vs_temp.dat counter=0 for temp in 0 100 200 300 400 500 600 700 do i="OUTCAR.T=$temp" homo1=`awk '/NELECT/ {print $3/2}' $i` homo2=`awk '/NELECT/ {print $3/2-1}' $i` homo3=`awk '/NELECT/ {print $3/2-2}' $i` lumo1=`awk '/NELECT/ {print $3/2+var+1}' $i` lumo2=`awk '/NELECT/ {pr...", and the only contributor was "Karsai" (talk))
- 15:17, 15 April 2022 Karsai talk contribs deleted page Run temperature cd carbon (content was: "<pre> #!/bin/bash # please enter your executable path here vasp_exec=./vasp_gam #please enter the number of processors used for VASP here np=8 for i in 0 100 200 300 400 500 600 700 do cp POSCAR.T\=$i. POSCAR mpirun -np $np $vasp_exec mv OUTCAR OUTCAR.T\=$i done </pre>", and the only contributor was "Karsai" (talk))
- 15:16, 15 April 2022 Karsai talk contribs deleted page Extract zpr (content was: "<pre> #!/bin/bash i="OUTCAR.T=0." j="OUTCAR.init" homo1=`awk '/NELECT/ {print $3/2}' $i` homo2=`awk '/NELECT/ {print $3/2-1}' $i` homo3=`awk '/NELECT/ {print $3/2-2}' $i` lumo1=`awk '/NELECT/ {print $3/2+var+1}' $i` lumo2=`awk '/NELECT/ {print $3/2+var+2}' $i` lumo3=`awk '/NELECT/ {print $3/2+var+3}' $i` lumo4=`awk '/NELECT/ {print $3/2+var+4}' $i` lumo5=`awk '/NELECT/ {print...", and the only contributor was "Karsai" (talk))
- 15:14, 15 April 2022 Karsai talk contribs deleted page Pair correlation script (content was: "<pre> #!/usr/bin/perl use strict; use warnings; #configuration for which ensemble average is to be calculated my $confmin=1; #starting index of configurations in XDATCAR file for pair correlation function my $confmax=20000; #last index of configurations in XDATCAR file for pair correlation function my $confskip=1; #stepsize for configuration lo...", and the only contributor was "Schlipf" (talk))
- 15:10, 15 April 2022 Karsai talk contribs deleted page FgradBM CH3Cl BM (content was: "<pre> #!/bin/bash #c equilibration period equil=2000 if [ -f "grad.dat" ]; then rm grad.dat fi touch grad.dat for i in 1 2 3 4 5 6 7 do rm rep.* j=1 while [ $j -le 100 ] do if test -f $i/report.$j then grep b_m $i/report.$j >> rep.$i.1 fi let j=j+1 done #c obtain ingredients for FE-gradfient calculation #c (cf. eq. 12 in JPCM 20, 06421...", and the only contributor was "Karsai" (talk))
- 15:09, 15 April 2022 Karsai talk contribs deleted page POSCAR CH3Cl BM (content was: "<pre> BM - POSCAR1 1.0 12.0 0.0 0.0 0.0 12.0 0.0 0.0 0.0 12.0 C H Cl 1 3 2 direct 0.5871322375157908 0.55301018027835513 0.67971406677139101 0.62447012741721697 0.62816585397463176 0.66438574150817353 0.61071464532701736 0.47956072579783432 0.64324619181721654 0.51527571900478364 0.5538828554036046 0.73866022152099475 0.44165342598948132 0.58799096227020642 0.55554878133...", and the only contributor was "Karsai" (talk))
- 15:07, 15 April 2022 Karsai talk contribs deleted page IntegrateForwar CH3Cl SG (content was: "<pre> #!/usr/bin/python import string import sys f=sys.argv[1] f=open(f,'r') r=[] g=[] for line in f.readlines(): line=string.split(line) num=len(line) if len(line)==2: r.append(float(line[0])) g.append(float(line[1])) f.close() tg=0.0 print r[0],tg for i in range(1,len(r)): gg=0.5*(r[i]-r[i-1])*(g[i]+g[i-1]) tg+=gg print r[i],tg </pre>", and the only contributor was "Karsai" (talk))
- 15:01, 15 April 2022 Karsai talk contribs deleted page Diffusion coefficient liquid Si freezing (content was: "<pre> #!/usr/bin/python import sys import re import math #setting grid for histogram potim = 3 #timestep from INCAR file readfile = open(sys.argv[1],"r") #input XDATCAR file in format XDATCAR.TEMP temp=re.sub("XDATCAR.",,sys.argv[1]) #extracts temperature from input file name z=0 #counter natoms=0...", and the only contributor was "Karsai" (talk))
- 15:50, 12 April 2022 Kaltakm talk contribs deleted page NOMEGA DUMP (content was: "{{TAGDEF|NOMEGA_DUMP|[integer]}} {{DEF|NOMEGA_DUMP|-1|}} {{NB| warning | Available as of version 6.3.1.}} Description: {{TAG|NOMEGA_DUMP}} selects the imaginary frequency point of screened potential in low-scaling GW calculations that is written to file. {{NB| mind | This tag can be used to compute W for Bethe...", and the only contributor was "Kaltakm" (talk))
- 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...")
- 08:10, 11 April 2022 Karsai talk contribs deleted page Pair correlation function xny script (content was: "<pre> file=PCDAT awk <$file >PCDAT.xy ' NR==8 { pcskal=$1} NR==9 { pcfein=$1} NR==7 { npaco=$1} NR>=13 { line=line+1 if (line==1) s=s+1 if (line==(npaco+1)) { print " " line=0 } else { a1[line]= a1[line] + $1 a2[line]= a2[line] + $2 a3[line]= a3[line] + $3 a4[line]= a4[line] + $4 print (line-0.5)*pcfein/pcskal,$1,$2, $3, $4, $5...", and the only contributor was "Karsai" (talk))
- 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))
- 16:32, 8 April 2022 Kaltakm talk contribs deleted page LDISTENTANGLED (content was: "{{TAGDEF|LDISTENTANGLED|[logical]|.FALSE.}} Description: {{TAG|LDISTENTANGLED}} selects the disentangled cRPA method. ---- Selects the cRPA method of Miyake, Aryasetiawan and Imada{{cite|miyake:prb:80}}. Following screening are subtracted from the full RPA polarizability: ::<math>\tilde \chi^\sigma...", and the only contributor was "Kaltakm" (talk))
- 14:38, 8 April 2022 Ftran talk contribs deleted redirect Category:Meta-GGA by overwriting (Deleted to make way for move from "Category:MetaGGA")
- 14:38, 8 April 2022 Ftran talk contribs deleted redirect Category:MetaGGA by overwriting (Deleted to make way for move from "Category:Meta-GGA")
- 13:33, 8 April 2022 Karsai talk contribs deleted page Category:Machine Learned Force Fields (content was: "== Theoretical Background == *Machine learning force field: Theory. ---- Machine-learned force fields")
- 12:30, 8 April 2022 Karsai talk contribs deleted page ICORELEVEL (Deleted to make way for move from "Construction:ICORELEVEL")
- 11:53, 8 April 2022 Huebsch talk contribs deleted page Category:Hybrids (content was: "Hybrid functionals, which mix the Hartree-Fock and Kohn-Sham theories{{cite|becke:jcp:93}}, can be more accurate than semilocal methods like GGA, in particular for nonmetallic systems. They are suited for band gap calculation for instance. Hybrid functionals are available in VASP. == Theoretical background == In hybrid functionals the exchange part consists of a linear combination of Hartree-Fock (HF) and semilocal (e.g., GGA) exchange: :<math> E_{\mathrm{xc}}^{\mathrm{hybrid...")
- 16:02, 7 April 2022 Kaltakm talk contribs deleted page File:Crpa method comparison.png (Deleted old revision 20220407160218!Crpa_method_comparison.png)
- 12:36, 7 April 2022 Huebsch talk contribs deleted page Category:BSE (content was: "== Theory == == How to == *BSE: {{TAG|BSE calculations}}. ---- BSEMany-Body Perturbation Theory")
- 12:36, 7 April 2022 Huebsch talk contribs deleted page Category:Dynamics (content was: "#REDIRECT Category:Molecular Dynamics", and the only contributor was "Karsai" (talk))
- 09:57, 7 April 2022 Huebsch talk contribs deleted page Category:LSDA+U (content was: "#REDIRECT Category:DFT+U", and the only contributor was "Ftran" (talk))
- 09:54, 7 April 2022 Huebsch talk contribs deleted page Category:Density of States (content was: "== Theoretical Background == == How to == ---- Category:VASPCategory:Electronic minimization")
- 09:46, 7 April 2022 Huebsch talk contribs deleted page Category:Alpha (content was: "This category contains all features that are only available in the developer version of VASP.")
- 09:37, 7 April 2022 Huebsch talk contribs deleted page Category:Charge Density (content was: "== Theoretical Background == == How to == *Band decomposed charge densities: {{TAG|Band decomposed charge densities}}. ---- Category:VASPCategory:Electronic minimization")
- 08:35, 7 April 2022 Huebsch talk contribs deleted page Category:Structural Optimization (content was: "== Theory == *Forces: {{TAG|Forces}}. == Howto == *Effect of Pulay stress on volume optimizations: {{TAG|Energy vs volume Volume relaxations and Pulay stress}}. ---- Structural Optimization", and the only contributor was "Karsai" (talk))
- 07:38, 7 April 2022 Kaltakm talk contribs deleted page File:Ni d s bands.png (Deleted old revision 20220407073818!Ni_d_s_bands.png)
- 07:38, 7 April 2022 Kaltakm talk contribs deleted page File:Ni d s bands.png (Deleted old revision 20220407073518!Ni_d_s_bands.png)
- 06:59, 7 April 2022 Kaltakm talk contribs deleted page Construction:Constrained random phase approximation (content was: "The constrained random-phase approximation (CRPA) is a method that allows to calculate the effective interaction parameter U, J and J' for model Hamiltonians. The main idea is to neglect screening effects of specific '''target states''' in the screened Coulomb interaction W of the GW method. The resulting partially screened Coulo...", and the only contributor was "Kaltakm" (talk))
- 16:32, 6 April 2022 Huebsch talk contribs deleted page Category:Electronic Minimization Methods (content was: "== Theoretical Background == *Electronic minimization: {{TAG|Algorithms used in VASP to calculate the electronic groundstate}}. **Preconditioning of residuals: {{TAG|Preconditioning}}. **Simple Davidson iteration scheme: {{TAG|Davidson iteration scheme}}. **Single band steepest descent scheme: {{TAG|Single band steepest descent scheme}}. **Efficient single band eigenvalue-minimization: {{TAG|Efficient single band eigenvalue-minimization}}. **Conjugate gradient optimization: {{T...")
- 10:04, 6 April 2022 Karsai talk contribs undeleted page Metadynamics (7 revisions)
- 10:03, 6 April 2022 Karsai talk contribs deleted page Metadynamics (Content merged into Category:Metadynamics)
- 09:52, 6 April 2022 Huebsch talk contribs deleted page Category:Input Files (content was: "#REDIRECT Category:Input files", and the only contributor was "Huebsch" (talk))
- 08:21, 6 April 2022 Huebsch talk contribs deleted page Category:Input files (Deleted to make way for move from "Category:Input Files")
- 07:59, 6 April 2022 Huebsch talk contribs deleted page Category:Output files (Deleted to make way for move from "Category:Output Files")
- 07:20, 6 April 2022 Huebsch talk contribs deleted page Category:Theory (Deleted to make way for move from "Theory")
- 16:19, 5 April 2022 Kaltakm talk contribs deleted page Low scaling ACFDT/RPA and GW algorithms (content was: "{{Category:Low-scaling GW and RPA}}", and the only contributor was "Kaltakm" (talk))
- 16:18, 5 April 2022 Kaltakm talk contribs deleted page Memory requirements of low-scaling GW and RPA algorithms (content was: " The cubic scaling space-time RPA as well as GW algorithm require considerably more memory than the correspondong quartic-scaling implementations, two Green's functions <math>G({\bf r,r'},i\tau_n)</math> have to be stored in real-space. To reduce the memory overhead, VASP exploits Fast Fourier Transformations (FFT) to avoid storage of the matrices on the (larger) real space grid, on the one hand. The precision of the FFT can be selected with {{TAG|PRECFOCK}}, where usually the...")
- 16:04, 5 April 2022 Huebsch talk contribs deleted page References (content was: "{{cite|all}}", and the only contributor was "Schlipf" (talk))
- 12:48, 5 April 2022 Huebsch talk contribs deleted page MAchine learning force field calculations: Important algorithms (content was: "#REDIRECT Machine learning force field calculations: Important algorithms", and the only contributor was "Karsai" (talk))
- 18:28, 1 April 2022 Huebsch talk contribs deleted page Converge magnetic calculations (content was: "Hence, if you have problems to converge to a desired magnetic solution, try to calculate first the non magnetic groundstate, and continue from the generated {{TAG|WAVECAR}} and {{TAG|CHGCAR}} file. For the continuation job, you need to set {{TAG|ISPIN}} {{=}} 2 {{TAG|ICHARG}} {{=}} 1 in the {{TAG|INCAR}} file.", and the only contributor was "Schlipf" (talk))
- 15:47, 1 April 2022 Huebsch talk contribs deleted page Category:Density Mixing (Deleted to make way for move from "Density Mixing")
- 14:46, 1 April 2022 Huebsch talk contribs deleted page Category:Wannier Functions (Deleted to make way for move from "Wannier Functions")
- 09:13, 11 March 2022 Huebsch talk contribs deleted page Specific hybrid functionals (content was: "*PBE0 {{TAG|LHFCALC}} = .TRUE. :With the defaults: {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1.0 and {{TAG|ALDAC}}=1.0 :Using PBE {{FILE|POTCAR}} files or with the following additional entry in the {{FILE|INCAR}} file: {{TAG|GGA}} = PE <span id="HSE03"> *HSE03<ref name="heyd:jcp:03"/><ref name="heyd:jcp:04"/><ref name="heyd:jcp:06"/> {{TAG|LHFCALC}} = .TRUE. {{TAG|HFSCREEN}} = 0.3 :With the defaults: {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AE...")
- 09:12, 11 March 2022 Huebsch talk contribs deleted page Hartree-Fock and HF/DFT hybrid functionals (content was: "== Hartree-Fock exchange == The non-local Hartree-Fock exchange energy, E<sub>x</sub>, can be written as <span id="ExFock"> :<math> E_{\mathrm{x}}^{\mathrm{HF}}= -\frac{e^2}{2}\sum_{n\mathbf{k},m\mathbf{q}} f_{n\mathbf{k}} f_{m\mathbf{q}} \times \int\int d^3\mathbf{r} d^3\mathbf{r}' \frac{\psi_{n\mathbf{k}}^{*}(\mathbf{r})\psi_{m\mathbf{q}}^{*}(\mathbf{r}') \psi_{n\mathbf{k}}(\ma...", and the only contributor was "Mmars" (talk))
- 11:49, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux pgi acc (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 \ -Dqd_emulate \ -Dfock_dblbuf \ -D_OPE...", and the only contributor was "Vaspmaster" (talk))
- 11:49, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux pgi omp (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 \ -Dqd_emulate \ -Dfock_dblbuf \ -D_OPE...", and the only contributor was "Vaspmaster" (talk))
- 11:47, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux pgi (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 \ -Dqd_emulate \ -Dfock_dblbuf CPP = pgfortr...", and the only contributor was "Vaspmaster" (talk))
- 11:47, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux nv omp (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 \ -Dqd_emulate \ -Dfock_dblbuf \ -D_OPE...", and the only contributor was "Vaspmaster" (talk))
- 11:46, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux nv acc (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 \ -Dqd_emulate \ -Dfock_dblbuf \ -D_OPE...", and the only contributor was "Vaspmaster" (talk))
- 11:44, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux nv (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 \ -Dqd_emulate \ -Dfock_dblbuf CPP = nvfortr...", and the only contributor was "Vaspmaster" (talk))
- 11:44, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux intel serial (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxIFC\"\ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS) FC = ifort FCL = ifort -mkl=sequential FREE = -free -names lowercase...", and the only contributor was "Vaspmaster" (talk))
- 11:44, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux intel omp (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxIFC\"\ -DMPI -DMPI_BLOCK=8000 -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf \ -D_OPENMP CPP = fpp -f_com=no -free -w0...", and the only contributor was "Vaspmaster" (talk))
- 11:40, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux gnu omp (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxGNU\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf \ -D_OPENMP CPP = gcc -E -P -C -w $*$(FUFF...", and the only contributor was "Vaspmaster" (talk))
- 11:39, 20 January 2022 Huebsch talk contribs deleted page Makefile.include.linux gnu (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxGNU\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf CPP = gcc -E -P -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OP...", and the only contributor was "Vaspmaster" (talk))
- 11:26, 20 January 2022 Huebsch talk contribs deleted page Precompiler options (Deleted to make way for move from "Construction:Precompiler options")
- 13:35, 17 January 2022 Ftran talk contribs deleted redirect LIBXC1 Pn by overwriting (Deleted to make way for move from "Construction:LIBXC1 Pn")
- 08:19, 17 January 2022 Ftran talk contribs deleted redirect LIBXC2 by overwriting (Deleted to make way for move from "Construction:LIBXC2")
- 08:19, 17 January 2022 Ftran talk contribs deleted redirect LIBXC1 by overwriting (Deleted to make way for move from "Construction:LIBXC1")
- 08:16, 17 January 2022 Ftran talk contribs deleted redirect Construction:LIBXC1 by overwriting (Deleted to make way for move from "LIBXC1")
- 08:15, 17 January 2022 Ftran talk contribs deleted redirect LIBXC1 by overwriting (Deleted to make way for move from "Construction:LIBXC1")
- 08:14, 17 January 2022 Ftran talk contribs deleted redirect Construction:LIBXC2 by overwriting (Deleted to make way for move from "LIBXC2")
- 07:45, 17 January 2022 Huebsch talk contribs deleted page TAG (Author request: content was: "{{TAGDEF|LIBXC2|[integer] or [string]}} Description: LIBXC2 specifies the correlation functional from the library of exchange-correlation functionals Libxc{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}} that one wants to use. ---- LIBXC2 can be either integers or strings. A detailed explanation can be foun == Related Tags and Sections == {{TAG|LIBX...", and the only contributor was "Ftran" ([[User...)
- 07:42, 17 January 2022 Ftran talk contribs deleted redirect Construction:LIBXC1 by overwriting (Deleted to make way for move from "LIBXC1")
- 07:41, 17 January 2022 Ftran talk contribs deleted redirect LIBXC1 by overwriting (Deleted to make way for move from "Construction:LIBXC1")
- 19:24, 12 January 2022 Ftran talk contribs deleted redirect Construction:TBOUNDLIBXC by overwriting (Deleted to make way for move from "TBOUNDLIBXC")
- 17:20, 12 January 2022 Ftran talk contribs deleted redirect TBOUNDLIBXC by overwriting (Deleted to make way for move from "Construction:TBOUNDLIBXC")
- 15:53, 7 January 2022 Ftran talk contribs deleted redirect Construction:LIBXC1 Pn by overwriting (Deleted to make way for move from "LIBXC1 Pn")
- 15:53, 7 January 2022 Ftran talk contribs deleted redirect Construction:LIBXC1 by overwriting (Deleted to make way for move from "LIBXC1")
- 15:51, 7 January 2022 Ftran talk contribs deleted redirect LIBXC1 Pn by overwriting (Deleted to make way for move from "Construction:LIBXC1 Pn")
- 13:58, 5 January 2022 Huebsch talk contribs deleted page LIBXC1 (Author request: content was: "{{TAGDEF|LIBXC1|[integer] or [string]}} Description: {{TAG|LIBXC1}} and LIBXC2 specify the functionals from the library of exchange-correlation functionals Libxc {{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}} that one wants to use. ---- {{TAG|LIBXC1}} and LIBXC2 can be either integers or strings. The available functionals are listed on the Libxc website<re...", and the only contributor was "Ftran" ([[User...)
- 13:14, 20 December 2021 Huebsch talk contribs deleted page Cunstruction:LIBXC1 (content was: "{{TAGDEF|MYTAG|-1 {{!}} 0 {{!}} 1}} {{DEF|MYTAG|0|for VASP.X.X and older|1|else (if {{TAG|MYTAG}} is not set)}} Description: {{TAG|MYTAG}} sets/selects ... {{NB| mind | Pay attention to ''common pitfall'' and the interplay with {{TAG|MYOTHER}}.}} ---- ==First section== *{{TAG|MYTAG}}=-1: Algorithm name {{NB| deprecated | This functionality is not supported in VASP version...", and the only contributor was "Huebsch" (talk))
- 10:03, 2 November 2021 Karsai talk contribs deleted page Machine learning force field calculations: Important algorithms (content was: "This page describes important algorithms used in the machine learning force field method. == Sampling of training data and local reference configurations == We employ a learning scheme where structures are only added to the list of training structures when local reference configurations are picked for atoms that have an error in the force higher than a given threshold. So in t...", and the only contributor was "Karsai" (talk))
- 07:22, 1 September 2021 Karsai talk contribs deleted page File:MLFF Liquid Si.tgz
- 08:42, 19 July 2021 Karsai talk contribs deleted page File:XANES Diamond.tgz (Deleted old revision 20210719084232!XANES_Diamond.tgz)
- 10:08, 12 June 2021 Karsai talk contribs deleted page ML FF ISAMPLE (content was: "{{TAGDEF|ML_FF_ISAMPLE|[integer]|3}} Description: This tag controls the sampling in the machine learning force field method. ---- The following values can be used for {{TAG|ML_FF_ISAMPLE}}: *{{TAG|ML_FF_ISAMPLE}}=1: If the estimated error is larger than the pre-determined threshold ({{TAG|ML_FF_CTIFOR}} for the Bayesian error, a first principles calculation is performed and the structure is added to the first principles dataset. If the number of structures in the data set reac...")
- 10:03, 12 June 2021 Karsai talk contribs undeleted page ML FF ISAMPLE (23 revisions)
- 10:01, 12 June 2021 Karsai talk contribs deleted page ML FF ISAMPLE (content was: "{{TAGDEF|ML_FF_ISAMPLE|[integer]|3}} Description: This tag controls the sampling in the machine learning force field method. ---- The following values can be used for {{TAG|ML_FF_ISAMPLE}}: *{{TAG|ML_FF_ISAMPLE}}=1: If the estimated error is larger than the pre-determined threshold ({{TAG|ML_FF_CTIFOR}} for the Bayesian error, a first principles calculation is performed and the structure is added to the first principles dataset. If the number of structures in the data set reac...")
- 09:36, 12 June 2021 Karsai talk contribs deleted page ML FF NWRITE (content was: "{{TAGDEF|ML_FF_NWRITE|[integer]|1}} Description: This tag controls part of the output within the machine learning force field method. ---- This tag specifies the contents of the {{TAG|ML_LOGFILE}} file. The following cases are possible: *{{TAG|ML_FF_NWRITE}}=1: Only information about the Bayesian errors, spilling factors and root mean square difference between predicted result...", and the only contributor was "Karsai" (talk))
- 09:34, 8 June 2021 Karsai talk contribs deleted page ML FF MSPL2 MB (content was: "{{TAGDEF|ML_FF_MSPL2_MB|[integer]|1000}} Description: This tag sets the number of points for the radial grid used in the spline interpolation of the angular descriptor within the machine learning force field method. ---- == Related Tags and Sections == {{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_MSPL1_MB}}, {{TAG|ML_FF_W1_MB}}, {{TAG|ML_FF_W2_MB}} {{sc|ML_FF_MSPL2_MB|Examples|Examples t...", and the only contributor was "Karsai" (talk))
- 09:34, 8 June 2021 Karsai talk contribs deleted page ML FF MSPL1 MB (content was: "{{TAGDEF|ML_FF_MSPL1_MB|[integer]|1000}} Description: This tag sets the number of points for the radial grid used in the spline interpolation for the radial descriptor within the machine learning force field method. ---- == Related Tags and Sections == {{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_MSPL2_MB}}, {{TAG|ML_FF_W1_MB}}, {{TAG|ML_FF_W2_MB}} {{sc|ML_FF_MSPL1_MB|Examples|Examples th...", and the only contributor was "Karsai" (talk))
- 09:33, 8 June 2021 Karsai talk contribs deleted page ML FF NR2 MB (content was: "{{TAGDEF|ML_FF_NR2_MB|[integer]|1000}} Description: This tag determines the number of grid points used to execute radial integrations to compute the angular descriptor within the machine learning force field method. ---- == Related Tags and Sections == {{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_NR1_MB}}, {{TAG|ML_FF_W1_MB}}, {{TAG|ML_FF_W2_MB}}, {{TAG|ML_FF_MSPL1_MB}}, {{TAG|ML_FF_MSPL1_...", and the only contributor was "Karsai" (talk))
- 09:33, 8 June 2021 Karsai talk contribs deleted page ML FF NR1 MB (content was: "{{TAGDEF|ML_FF_NR1_MB|[integer]|1000}} Description: This tag determines the number of grid points used to execute radial integrations to compute the radial descriptor within the machine learning force field method. ---- == Related Tags and Sections == {{TAG|ML_FF_LMLFF}}, {{TAG|ML_FF_NR2_MB}}, {{TAG|ML_FF_W1_MB}}, {{TAG|ML_FF_W2_MB}}, {{TAG|ML_FF_MSPL1_MB}}, {{TAG|ML_FF_MSPL1_M...", and the only contributor was "Karsai" (talk))
- 08:16, 8 June 2021 Karsai talk contribs deleted page ML FF LNORM2 MB (content was: "{{TAGDEF|ML_FF_LNORM2_MB|[logical]|.TRUE.}} Description: This tag specifies whether the angular descriptor is normalized (by dividing through it's norm) or not. ---- Angular descriptors are by default always normalized. == Related Tags and Sections == {{TAG|ML_FF_LMLFF}},{{TAG|ML_FF_LNORM1_MB}},{{TAG|ML_FF_W2_MB}} {{sc|ML_FF_LNORM2_MB|Examples|Examples that use this tag}} ---...", and the only contributor was "Karsai" (talk))
- 08:16, 8 June 2021 Karsai talk contribs deleted page ML FF LNORM1 MB (content was: "{{TAGDEF|ML_FF_LNORM1_MB|[logical]|.FALSE.}} Description: This tag specifies whether the radial descriptor is normalized (by dividing through it's norm) or not. ---- The default setting is to avoid radial descriptors (to enable it {{TAG|ML_FF_W1_MB}}=''.TRUE.'' has to be set). If radial descriptors are used the default is to use unnormalized descriptors. == Related Tags and S...", and the only contributor was "Karsai" (talk))
- 12:00, 7 June 2021 Karsai talk contribs deleted page ML FF ICUT2 MB (content was: "{{TAGDEF|ML_FF_ICUT2_MB|[integer]|1}} Description: This tag specifies the type of cutoff function used for the angular descriptor in the machine learning force field method. ---- The following cases are possible for this tag: *{{TAG|ML_FF_ICUT2_MB}}=1: Behler-Parinello type cutoff function{{cite|behler:prl:2007}}. *{{TAG|ML_FF_ICUT2_MB}}=2: Miwa-Ohno type cutoff function{{cite|...", and the only contributor was "Karsai" (talk))
- 12:00, 7 June 2021 Karsai talk contribs deleted page ML FF ICUT1 MB (content was: "{{TAGDEF|ML_FF_ICUT1_MB|[integer]|1}} Description: This tag specifies the type of cutoff function used for the radial descriptor in the machine learning force field method. ---- The following cases are possible for this tag: *{{TAG|ML_FF_ICUT1_MB}}=1: Behler-Parinello type cutoff function{{cite|behler:prl:2007}}. *{{TAG|ML_FF_ICUT1_MB}}=2: Miwa-Ohno type cutoff function{{cite|m...", and the only contributor was "Karsai" (talk))
- 11:57, 7 June 2021 Karsai talk contribs deleted page ML FF NDIM SCALAPACK (content was: "{{TAGDEF|ML_FF_NDIM_SCALAPACK|[integer]|2}} Description: This flag sets the dimension of the ScaLAPACK grids used in the machine learning force field method. ---- As default the arrays are parallelized over rows and columns (hence value 2). In majority of cases the users should not change this tag. == Related Tags and Sections == {{TAG|ML_FF_LMLFF}} {{sc|ML_FF_NDIM_SCALAPACK|E...", and the only contributor was "Karsai" (talk))
- 11:52, 7 June 2021 Karsai talk contribs deleted page ML FF LBASIS DISCARD (content was: "{{TAGDEF|ML_FF_LBASIS_DISCARD|[logical]|.FALSE.}} Description: This variable specifies whether the basis sets are thrown away when its number exceeds {{TAG|ML_FF_MB_MB}} in the machine learning force field method. ---- In the default case when {{TAG|ML_FF_LBASIS_DISCARD}}=.FALSE., if the basis set size is exceeding {{TAG|ML_FF_MB_MB}} the learning is stopped. == Related Tags an...", and the only contributor was "Karsai" (talk))
- 11:48, 7 June 2021 Karsai talk contribs deleted page ML FF ISOAP2 MB (content was: "{{TAGDEF|ML_FF_ISOAP2_MB|[integer]|1}} Description: This tag defines the type of the SOAP kernel for the angular descriptor in the machine learning force field method. ---- The following cases are possible: *{{TAG|ML_FF_ISOAP2_MB}}=1: The Full definition of the angular descriptor is used. *{{TAG|ML_FF_ISOAP2_MB}}=2: Diagonal approximation of the angular descriptor is used. *{{T...", and the only contributor was "Karsai" (talk))
- 11:48, 7 June 2021 Karsai talk contribs deleted page ML FF ISOAP1 MB (content was: "{{TAGDEF|ML_FF_ISOAP1_MB|[integer]|1}} Description: This tag defines the type of the SOAP kernel for the radial descriptor in the machine learning force field method. ---- The following cases are possible: *{{TAG|ML_FF_ISOAP1_MB}}=1: The Full definition of the radial descriptor is used. *{{TAG|ML_FF_ISOAP1_MB}}=2: Diagonal approximation of the radial descriptor is used. *{{TAG...", and the only contributor was "Karsai" (talk))
- 11:45, 7 June 2021 Karsai talk contribs deleted page ML FF IERR (content was: "{{TAGDEF|ML_FF_IERR|[integer]|3}} Description: This tag selects the error estimation method used in the machine learning force field method. ---- The error estimation in the machine learning force field method is used when on-the-fly learning is applied to decide whether the next structure needs to be calculated from first principles (and potentially adding it to the reference s...", and the only contributor was "Karsai" (talk))
- 11:38, 7 June 2021 Karsai talk contribs deleted page ML FF IBROAD2 MB (content was: "{{TAGDEF|ML_FF_IBROAD2_MB|[integer]|2}} Description: This tag determines how the atomic distribution is broadened for the angular descriptor within the machine learning force field method. ---- The following cases are possible: *{{TAG|ML_FF_IBROAD2_MB}}=1: No broadening. *{{TAG|ML_FF_IBROAD2_MB}}=2: Element-independent user specified broadening (by using the tag {{TAG|ML_FF_SIO...", and the only contributor was "Karsai" (talk))
- 11:37, 7 June 2021 Karsai talk contribs deleted page ML FF IBROAD1 MB (content was: "{{TAGDEF|ML_FF_IBROAD1_MB|[integer]|2}} Description: This tag determines how the atomic distribution is broadened for the radial descriptor within the machine learning force field method. ---- The following cases are possible: *{{TAG|ML_FF_IBROAD1_MB}}=1: No broadening. *{{TAG|ML_FF_IBROAD1_MB}}=2: Element-independent user specified broadening (by using the tag {{TAG|ML_FF_SION...", and the only contributor was "Karsai" (talk))
- 07:52, 7 June 2021 Karsai talk contribs deleted page ML FF CSF (content was: " {{TAGDEF|ML_FF_CSF|[real]|<math>0.02</math>}} Description: This flag sets the threshold for the spilling factor in the machine learning force field method. ---- During learning, if a newly considered structure yields a spilling factor larger than {{TAG|ML_FF_CSF}}, a first principles calculation is performed, and the corresponding structure is added to the date set of structures that are used when the force field is updated. This flag is only used if {{TAG|ML_FF_IERR}}=1 o...")
- 07:28, 7 June 2021 Karsai talk contribs deleted page ML FF NHYP2 MB (content was: "{{TAGDEF|ML_FF_NHYP2_MB|[inter]|4}} Description: Polynomial parameter (power) of the SOAP kernel. ---- == Related Tags and Sections == {{TAG|ML_FF_RCUT2_MB}}, {{TAG|ML_FF_SION2_MB}}, {{TAG|ML_FF_NHYP1_MB}} {{sc|ML_FF_NHYP2_MB|Examples|Examples that use this tag}} ---- Category:INCARCategory:Machine LearningCategory:Machine Learned Force FieldsCategory: Alpha", and the only contributor was "Karsai" (talk))
- 12:53, 12 February 2021 Vaspmaster talk contribs deleted page Installing VASP (Superfluous)
- 07:27, 5 February 2021 Miranda.henrique talk contribs deleted page Template:! (content was: "|")
- 16:51, 4 February 2021 Miranda.henrique talk contribs deleted page Cite:sun:prb:11 (This is a dead page)
- 16:51, 4 February 2021 Miranda.henrique talk contribs deleted page Cite:sun:prl:15 (This is a dead page)
- 16:50, 4 February 2021 Miranda.henrique talk contribs deleted page Cite:sun:natm:16 (This is a dead page)
- 16:50, 4 February 2021 Miranda.henrique talk contribs deleted page Cite:sun:jcp:13 (This is a dead page)
- 16:46, 4 February 2021 Miranda.henrique talk contribs deleted page Cite:sun:jcp:12 (This is a dead page)
- 16:42, 4 February 2021 Miranda.henrique talk contribs deleted page Cite:becke:jcp:06 (This is a dead page)
- 16:37, 4 February 2021 Miranda.henrique talk contribs deleted page Cite:tran:prl:09 (This is a dead page)
- 16:37, 4 February 2021 Miranda.henrique talk contribs deleted page Cite:zhao:jcp:06 (This is a dead page)
- 09:56, 16 November 2020 Karsai talk contribs deleted page ML FF W2 MB (content was: "{{TAGDEF|ML_FF_W2_MB|[real]|1.0-ML_FF_W1_MB}} Description: This tag defines the weight for the angular descriptor within the machine lea...", and the only contributor was "Karsai" (talk))
- 12:05, 3 November 2020 Vaspmaster talk contribs deleted page Performance issues, NCORE, KPAR, ALGO (This is a duplicate of another page.)
- 10:22, 27 October 2020 Karsai talk contribs deleted page ML FF LCONF DISCARD (content was: "{{TAGDEF|ML_FF_LCONF_DISCARD|[logical]|.FALSE.}} Description: This flag decides whether configurations that do not provide local referen...", and the only contributor was "Karsai" (talk))
- 13:25, 7 September 2020 Karsai talk contribs deleted page File:EPC cd-C.tgz (Deleted old revision 20200907132449!EPC_cd-C.tgz)
- 09:15, 3 September 2020 Karsai talk contribs deleted page File:EPC cd-C.tgz (Deleted old revision 20200903091541!EPC_cd-C.tgz)
- 09:13, 3 September 2020 Karsai talk contribs deleted page File:EPC cd-C.tgz (Deleted old revision 20200903091302!EPC_cd-C.tgz)
- 09:11, 3 September 2020 Karsai talk contribs deleted page File:EPC cd-C.tgz (Deleted old revision 20200903091053!EPC_cd-C.tgz)
- 15:36, 2 September 2020 Karsai talk contribs deleted page File:Temperature dependence of cd-C 4x4x4.jpg (Deleted old revision 20200902153620!Temperature_dependence_of_cd-C_4x4x4.jpg)
- 15:33, 2 September 2020 Karsai talk contribs deleted page File:Temperature dependence of cd-C 4x4x4.jpg
- 15:05, 2 September 2020 Karsai talk contribs deleted page File:XANES Diamond.tgz
- 13:58, 21 August 2020 Karsai talk contribs deleted page File:ZPR cd-C.tgz
- 16:50, 20 March 2020 Karsai talk contribs deleted page Thermodynamic integration (content was: "{{TAG|VCAIMAGES}} Thermodynamic integrationCategory:Molecular Dynamics", and the only contributor was "Karsai" (talk))
- 08:35, 13 December 2019 Karsai talk contribs deleted page ML FF LMLMB (content was: "{{TAGDEF|ML_FF_LMLMB|[logical]|.TRUE.}} Description: This controls whether the many-body interaction term is included in the machine lea...", and the only contributor was "Karsai" (talk))
- 14:35, 14 November 2019 Karsai talk contribs deleted page File:VASP lecture RPA.pdf
- 14:35, 14 November 2019 Karsai talk contribs deleted page File:VASP lecture RPA.pdf (Deleted old revision 20191114142932!VASP_lecture_RPA.pdf)
- 14:16, 14 November 2019 Karsai talk contribs deleted page NiO LSDA (content was: "*{{TAG|INCAR}} NiO LSDA AFM {{TAGBL|SYSTEM}} = "NiO" Electronic minimization {{TAGBL|ENCUT}} = 300 {{TAGBL|EDIFF}} = 1E-4 {{TAGBL|LORBIT}} = 11 {{TAGBL|LREAL}} = .False. {{TAGBL|ISTART}} = 0 {{TAG...")
- 14:13, 14 November 2019 Karsai talk contribs deleted page NiO L(S)DA+U (content was: "Description: AFM NiO in the L(S)DA+U (Dudarev's approach). ---- *{{TAG|INCAR}} NiO LSDA AFM {{TAGBL|SYSTEM}} = "NiO" Electronic minimization {{TAGBL|ENCUT}} = 300 {{TAGBL|EDIFF}} = 1E-4 {{TAGBL|LORBIT}} = 1...")
- 09:06, 14 November 2019 Karsai talk contribs deleted page File:XANES Diamond.tgz
- 12:41, 13 November 2019 Vaspmaster talk contribs deleted page File:SrVO3 GW band.tgz
- 13:37, 12 November 2019 Karsai talk contribs deleted page File:IMG 20190109 203110.jpg