All public logs
Combined display of all available logs of VASP Wiki. You can narrow down the view by selecting a log type, the username (case-sensitive), or the affected page (also case-sensitive).
- 12:33, 8 May 2024 Huebsch talk contribs created page Construction:LWAP (Created page with "{{TAGDEF|LWAP|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: Activate writing the potential for electron-phonon calculations. ---- Write the {{FILE|inwap.yaml}}, {{FILE|LOCAL-POTENTIAL.bin}}, {{FILE|PAW-OVERLAP.bin}}, {{FILE|PAW-STRENGTH.bin}}, {{FILE|QTOT.bin}} and {{FILE|PAW-Rnij.bin}} files at the end of the electronic minimization. These files are in turn read by {{FILE|phelel.hdf5}} to produce the {{FILE|phelel_params.hdf5}} file. == Related tags and articles == {{...")
- 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))
- 14:36, 19 March 2024 Huebsch talk contribs moved page Construction:ML MB MIN to ML MB MIN without leaving a redirect
- 13:17, 19 March 2024 Huebsch talk contribs moved page Construction:METAGGA to METAGGA without leaving a redirect
- 13:17, 19 March 2024 Huebsch talk contribs deleted page METAGGA (Deleted to make way for move from "Construction:METAGGA")
- 12:59, 19 March 2024 Huebsch talk contribs moved page Construction:Wannier orbitals from VASP to Wannier orbitals from VASP without leaving a redirect
- 12:49, 19 March 2024 Huebsch talk contribs moved page Construction:LKPOINTS WAN to LKPOINTS WAN without leaving a redirect
- 12:48, 19 March 2024 Huebsch talk contribs moved page Construction:KPOINTS WAN to KPOINTS WAN without leaving a redirect
- 12:29, 19 March 2024 Huebsch talk contribs moved page Construction:PARAM2 to PARAM2 without leaving a redirect
- 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 moved page Construction:PARAM1 to PARAM1 without leaving a redirect
- 12:28, 19 March 2024 Huebsch talk contribs deleted page PARAM1 (Deleted to make way for move from "Construction:PARAM1")
- 12:18, 19 March 2024 Huebsch talk contribs moved page Construction:GAMMA VDW to GAMMA VDW without leaving a redirect
- 12:18, 19 March 2024 Huebsch talk contribs moved page Construction:ALPHA VDW to ALPHA VDW without leaving a redirect
- 12:16, 19 March 2024 Huebsch talk contribs moved page Construction:Nonlocal vdW-DF functionals to Nonlocal vdW-DF functionals without leaving a redirect
- 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))
- 11:34, 19 March 2024 Huebsch talk contribs moved page Construction:LIBMBD PARALLEL MODE to LIBMBD PARALLEL MODE without leaving a redirect
- 11:33, 19 March 2024 Huebsch talk contribs moved page Construction:LIBMBD K GRID SHIFT to LIBMBD K GRID SHIFT without leaving a redirect
- 11:32, 19 March 2024 Huebsch talk contribs moved page Construction:LIBMBD K GRID to LIBMBD K GRID without leaving a redirect
- 11:31, 19 March 2024 Huebsch talk contribs moved page Construction:LIBMBD N OMEGA GRID to LIBMBD N OMEGA GRID without leaving a redirect
- 11:31, 19 March 2024 Huebsch talk contribs moved page Construction:LIBMBD R0AU to LIBMBD R0AU without leaving a redirect
- 11:30, 19 March 2024 Huebsch talk contribs moved page Construction:LIBMBD ALPHA to LIBMBD ALPHA without leaving a redirect
- 11:19, 19 March 2024 Huebsch talk contribs moved page Construction:LIBMBD C6AU to LIBMBD C6AU without leaving a redirect
- 11:15, 19 March 2024 Huebsch talk contribs moved page Construction:LIBMBD MBD BETA to LIBMBD MBD BETA without leaving a redirect
- 11:14, 19 March 2024 Huebsch talk contribs moved page Construction:LIBMBD MBD A to LIBMBD MBD A without leaving a redirect
- 11:13, 19 March 2024 Huebsch talk contribs moved page Construction:LIBMBD TS SR to LIBMBD TS SR without leaving a redirect
- 11:13, 19 March 2024 Huebsch talk contribs moved page Construction:LIBMBD TS D to LIBMBD TS D without leaving a redirect
- 11:12, 19 March 2024 Huebsch talk contribs moved page Construction:LIBMBD VDW PARAMS KIND to LIBMBD VDW PARAMS KIND without leaving a redirect
- 11:11, 19 March 2024 Huebsch talk contribs moved page Construction:LIBMBD XC to LIBMBD XC without leaving a redirect
- 11:10, 19 March 2024 Huebsch talk contribs moved page Construction:LIBMBD METHOD to LIBMBD METHOD without leaving a redirect
- 11:05, 19 March 2024 Huebsch talk contribs created page Category:Version (Created blank page) Tag: Visual edit: Switched
- 11:04, 19 March 2024 Huebsch talk contribs moved page Construction:Changelog to Changelog without leaving a redirect
- 10:54, 19 March 2024 Huebsch talk contribs moved page Construction:BANDGAP to BANDGAP without leaving a redirect
- 10:53, 19 March 2024 Huebsch talk contribs moved page Construction:BSEELECTRON to BSEELECTRON without leaving a redirect
- 10:53, 19 March 2024 Huebsch talk contribs moved page Construction:BSEHOLE to BSEHOLE without leaving a redirect
- 10:52, 19 March 2024 Huebsch talk contribs moved page Construction:Plotting exciton wavefunction to Plotting exciton wavefunction without leaving a redirect
- 10:50, 19 March 2024 Huebsch talk contribs moved page Construction:XC C to XC C without leaving a redirect
- 10:50, 19 March 2024 Huebsch talk contribs moved page Construction:XC to XC without leaving a redirect
- 07:48, 26 February 2024 Huebsch talk contribs moved page Construction:IBAND to IBAND without leaving a redirect
- 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 moved page Construction:Kpuse to KPUSE without leaving a redirect
- 07:47, 26 February 2024 Huebsch talk contribs deleted page KPUSE (Deleted to make way for move from "Construction:Kpuse")
- 13:45, 22 February 2024 Huebsch talk contribs created page GW (Redirected page to Category:GW) Tag: New redirect
- 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)...")
- 07:37, 14 February 2024 Huebsch talk contribs moved page Construction:PARCHG to PARCHG without leaving a redirect
- 07:36, 14 February 2024 Huebsch talk contribs deleted page PARCHG (Deleted to make way for move from "Construction:PARCHG")
- 13:19, 9 February 2024 Huebsch talk contribs moved page Müller-Plathe method to Construction:Müller-Plathe method without leaving a redirect
- 12:03, 9 February 2024 Huebsch talk contribs moved page Construction:Band-decomposed charge densities to Band-decomposed charge densities without leaving a redirect
- 12:02, 9 February 2024 Huebsch talk contribs moved page Construction:LPARD to LPARD without leaving a redirect
- 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 moved page Construction:LSEPK to LSEPK without leaving a redirect
- 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))
- 11:58, 9 February 2024 Huebsch talk contribs moved page Construction:NBMOD to NBMOD without leaving a redirect
- 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 moved page Construction:EINT to EINT without leaving a redirect
- 11:57, 9 February 2024 Huebsch talk contribs deleted page EINT (Deleted to make way for move from "Construction:EINT")
- 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))
- 10:39, 8 February 2024 Huebsch talk contribs created page LEXCH (Created page with "{{TAGDEF|LEXCH|[string]}} {{TAGDEF|LEXCH|CA.OR.PBE}} {{DEF| LEXCH |CA|for LDA pseudopotentials|PE|for GGA pseudopotentials}} Definition: Set the default exchange-correlation functional. ----- The functional specified by {{TAG|LEXCH}} was used as a reference when the PAW potential was created. The transferability of PAW potentials to other exchange-correlation functionals is quite well. So, the functional used during the calculation can be freely adjusted (de...")
- 10:17, 8 February 2024 Huebsch talk contribs created page POTCAR tag (Redirected page to Category:POTCAR tag) Tag: New redirect
- 10:11, 8 February 2024 Huebsch talk contribs created page Category:POTCAR tag (Created page with "The {{FILE|POTCAR}} file contains the pseudopotentials. The settings it contains should not be edited by the user, but it sometimes helps to understand their meaning. Below is a list of '''POTCAR tags'''. Category:Pseudopotentials")
- 07:28, 7 February 2024 Huebsch talk contribs created page POT (Created page with "The {{FILE|POT}} file contains the local potential (in eV), including the augmentation part. It is written if {{TAG|LVTOT}}=T, and it can be used to restart a calculation that requires the local potential as a restart quantity, e.g., for the optimized effective potential (OEP) method. For {{TAG|LVTOT}}=T and {{TAG|LH5}}=T, the content of the {{FILE|POT}} file is written to the restart file {{FILE|vaspwave.h5}} instead. If you are interested in the local potential as a...")
- 15:21, 6 February 2024 Huebsch talk contribs created page Makefile.include.aocc ompi aocl omp (Created page with "{{DISPLAYTITLE:makefile.include.aocc_ompi_aocl_omp}} <pre> # Default 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 = flang -E -ffree-form -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP...")
- 15:19, 6 February 2024 Huebsch talk contribs created page Makefile.include.aocc ompi aocl (Created page with "<pre> # Default 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 = flang -E -ffree-form -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS) FC = mpif90 FCL = mpif90 FREE = -ffree-form...")
- 14:54, 6 February 2024 Huebsch talk contribs created page Makefile.include.oneapi omp (Created page with "{{DISPLAYTITLE:makefile.include.oneapi_omp}} <pre> # Default 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 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)...")
- 14:51, 6 February 2024 Huebsch talk contribs created page Makefile.include.oneapi (Created page with "{{DISPLAYTITLE:makefile.include.oneapi}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxIFC\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS) FC = mpiifort -fc=ifx...")
- 09:45, 6 February 2024 Huebsch talk contribs deleted page VACPOTAV (content was: "#REDIRECT LVACPOTAV", and the only contributor was "Svijay" (talk))
- 09:42, 6 February 2024 Huebsch talk contribs created page WRT POTENTIAL (Created page with "{{TAGDEF|WRT_POTENTIAL|string|None}} {{DISPLAYTITLE:WRT_POTENTIAL}} Description: Select the potential to be written as a post-processing. ---- {{TAG|WRT_POTENTIAL}} can select one or multiple local potentials on the real-space grid in the unit cell to be written, e.g., {{TAGBL|WRT_POTENTIAL}} = total or {{TAGBL|WRT_POTENTIAL}} = hartree ionic The output is written to {{FILE|vaspout.h5}} and can be accessed either by py4vasp or HDF5 command-line tools (h5ls, h5dump)....")
- 06:48, 1 February 2024 Huebsch talk contribs created page Dielectric properties (Redirected page to Category:Dielectric properties) Tag: New redirect
- 11:28, 31 January 2024 Huebsch talk contribs moved page Construction:LWRITE SPN to LWRITE SPN without leaving a redirect
- 11:23, 31 January 2024 Huebsch talk contribs moved page Construction:Category:Dielectric properties to Category:Dielectric properties without leaving a redirect
- 11:23, 31 January 2024 Huebsch talk contribs deleted page Category:Dielectric properties (Deleted to make way for move from "Construction:Category:Dielectric properties")
- 10:36, 31 January 2024 Huebsch talk contribs created page Construction:LWRITE SPN (Created page with "{{TAGDEF|LWRITE_SPN|.TRUE. {{!}} .FALSE.|.FALSE.}} {{DISPLAYTITLE:LWRITE_SPN}} Description: Write '''wannier90.spn''' file for noncollinear calculations. ---- For noncollinear calculations ({{TAG|LNONCOLLINEAR}}=T using vasp_ncl) the '''wannier90.spn''' file is written when {{TAGBL|LWANNIER90}}=T ! switch on Wannier90 interface {{TAGBL|LWRITE_SPN}}=T The file is formatted, and the appropriate line (<code>spn_formatted = .true.</code>) is automatically added to...")
- 12:20, 3 January 2024 Huebsch talk contribs created page Minimal reproducible example (Created page with "A '''minimal reproducible example''' is a set of input and output files that allow a bug, problem, or result to be demonstrated and reproduced. A crucial point is that the '''minimal reproducible example''' should be as small and simple as possible. It is helpful to create a '''minimal reproducible example''' when reporting an issue to a colleague, supervisor, or on the [https://www.vasp.at/forum/ VASP forum], but also as a starting point to explore more options and fe...")
- 09:10, 14 November 2023 Huebsch talk contribs created page Symmetry (Redirected page to Category:Symmetry) Tag: New redirect
- 08:11, 13 November 2023 Huebsch talk contribs moved page Category:Thermodynamic integration with harmonic reference to Thermodynamic integration with harmonic reference without leaving a redirect
- 07:56, 13 November 2023 Huebsch talk contribs created page Mueller-Plathe method (Redirected page to Müller-Plathe method) Tag: New redirect
- 12:26, 12 November 2023 Huebsch talk contribs moved page IRC calculations to Intrinsic-reaction-coordinate calculations
- 15:38, 31 October 2023 Huebsch talk contribs deleted page Construction:GGA COMPAT (content was: "{{DISPLAYTITLE:GGA_COMPAT}} {{TAGDEF|GGA_COMPAT|.TRUE. {{!}} .FALSE. |.TRUE.}} Description: If set to {{TAG|GGA_COMPAT}} = .''FALSE''., this flag restores the full lattice symmetry for gradient corrected functionals. ---- Gradient corrected functionals might break the symmetry of the Bravais lattice slightly for non cubic cells (this includes primitive fcc and bcc lattices). The o...", and the only contributor was "Ftran" (talk))
- 15:38, 31 October 2023 Huebsch talk contribs deleted page Construction:PREC (content was: "{{TAGDEF|PREC|Normal {{!}} Single {{!}} SingleN {{!}} Accurate {{!}} Low {{!}} Medium {{!}} High}} {{DEF|PREC|Medium|for VASP.4.X|Normal|since VASP.5.X}} Description: {{TAG|PREC}} specifies the "precision" mode. ---- {{TAG|PREC}} sets default values for the energy cutoff {{TAG|ENCUT}}, the FFT grids ({{TAG|NGX}},{{TAG|NGY}},{{TAG|NGZ}}) and ({{TAG|NGXF}},{{TAG|NGYF}},{{TAG|NGZF}}),...", and the only contributor was "Ftran" (talk))
- 12:30, 30 October 2023 Huebsch talk contribs moved page LDISENTANGLE to LDISENTANGLED without leaving a redirect
- 15:49, 23 October 2023 Huebsch talk contribs moved page Construction:Category:Dielectric Functions to Construction:Category:Dielectric properties without leaving a redirect
- 09:16, 23 October 2023 Huebsch talk contribs moved page Computing the phonon dispersion to Computing the phonon dispersion and DOS without leaving a redirect
- 08:23, 23 October 2023 Huebsch talk contribs created page Exchange-correlation functional (Redirected page to Category:Exchange-correlation functionals) Tag: New redirect
- 11:48, 20 October 2023 Huebsch talk contribs moved page Construction:Category:Forces to Category:Forces without leaving a redirect
- 11:48, 20 October 2023 Huebsch talk contribs deleted page Category:Forces (Deleted to make way for move from "Construction:Category:Forces")
- 11:46, 20 October 2023 Huebsch talk contribs moved page Construction:IMAGES to IMAGES without leaving a redirect
- 11:46, 20 October 2023 Huebsch talk contribs deleted page IMAGES (Deleted to make way for move from "Construction:IMAGES")
- 11:26, 20 October 2023 Huebsch talk contribs moved page Construction:Nudged elastic bands to Nudged elastic bands without leaving a redirect
- 11:26, 20 October 2023 Huebsch talk contribs deleted page Nudged elastic bands (Deleted to make way for move from "Construction:Nudged elastic bands")
- 10:39, 20 October 2023 Huebsch talk contribs moved page Difficult to converge systems to Troubleshooting electronic convergence
- 10:30, 20 October 2023 Huebsch talk contribs moved page Construction:LSINGLES to LSINGLES without leaving a redirect
- 10:20, 20 October 2023 Huebsch talk contribs moved page Computing the Workfunction to Computing the work function
- 09:19, 20 October 2023 Huebsch talk contribs created page Constrained random-phase approximation (Redirected page to Category:Constrained-random-phase approximation) Tag: New redirect
- 07:58, 20 October 2023 Huebsch talk contribs deleted page Construction:Category:Biased molecular dynamics (content was: "'''Biased molecular dynamics''' (MD) refers to advanced MD-simulation methods that introduce a ''bias potential''. One of the most important purposes of using bias potentials is to enhance the sampling of phase space with low probability density (e.g. transition regions of chemical reactions). Depending on the type of sampling and in combination w...", and the only contributor was "Karsai" (talk))
- 13:39, 19 October 2023 Huebsch talk contribs deleted page Construction:Available PAW PBE.54 orig UniVie release potentials for unoccupied states calculations (content was: "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H_GW || 1 || <math>1s^{1}</math> || 300.0 |- | H_h_GW || 1 || <math>1s^{1}</math> || 700.0 |- | He_GW || 2 || <math>1s^{2}</math> || 405.78 |- | Li_AE_GW || 3 ||...", and the only contributor was "Wolloch" (talk))
- 13:39, 19 October 2023 Huebsch talk contribs deleted page Construction:Available PAW LDA.54 original UniVie release potentials for occupied states calculations (content was: "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H || 1 || <math>1s^{1}</math> || 250.0 |- | H.25 || 0.25 || <math>1s^{0.25}</math> || 250.0 |- | H.33 || 0.33 || <math>1s^{0.33}</math> || 250.0 |- | H.42 || 0.4...", and the only contributor was "Wolloch" (talk))
- 13:39, 19 October 2023 Huebsch talk contribs deleted page Construction:Available PAW PBE.54 original UniVie release potentials for occupied states calculations (content was: "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H || 1 || <math>1s^{1}</math> || 250.0 |- | H.25 || 0.25 || <math>1s^{0.25}</math> || 250.0 |- | H.33 || 0.33 || <math>1s^{0.33}</math> || 250.0 |- | H.42 || 0.4...", and the only contributor was "Wolloch" (talk))
- 13:38, 19 October 2023 Huebsch talk contribs deleted page Construction:Available PAW PBE.52 orig UniVie release potentials for unoccupied states calculations (content was: "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H_GW || 1 || <math>1s^{1}</math> || 300.0 |- | H_h_GW || 1 || <math>1s^{1}</math> || 700.0 |- | He_GW || 2 || <math>1s^{2}</math> || 405.78 |- | Li_AE_GW || 3 ||...", and the only contributor was "Wolloch" (talk))
- 13:38, 19 October 2023 Huebsch talk contribs deleted page Construction:Available PAW PBE.52 original UniVie release potentials for occupied states calculations (content was: "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H || 1 || <math>1s^{1}</math> || 250.0 |- | H.25 || 0.25 || <math>1s^{0.25}</math> || 250.0 |- | H.33 || 0.33 || <math>1s^{0.33}</math> || 250.0 |- | H.42 || 0.4...", and the only contributor was "Wolloch" (talk))
- 09:54, 19 October 2023 Huebsch talk contribs moved page Construction:Welcome to Welcome without leaving a redirect
- 10:44, 13 October 2023 Huebsch talk contribs created page Construction:Welcome (Created page with "Let us take a tour through the resources that are available to you as a VASP user! == Become a VASP user == The standard way to become a VASP user is that the head of your r...")
- 11:59, 4 October 2023 Huebsch talk contribs created page MD (Redirected page to Category:Molecular dynamics) Tag: New redirect
- 07:33, 3 October 2023 Huebsch talk contribs created page MLFF (Redirected page to Category:Machine-learned force fields) Tag: New redirect
- 06:44, 29 September 2023 Huebsch talk contribs moved page Matsubara Formalism to Matsubara formalism
- 09:46, 21 September 2023 Huebsch talk contribs created page File:Spinor-space-example-saxis.png
- 09:46, 21 September 2023 Huebsch talk contribs uploaded File:Spinor-space-example-saxis.png
- 09:28, 21 September 2023 Huebsch talk contribs created page File:Saxis-angles.png
- 09:28, 21 September 2023 Huebsch talk contribs uploaded File:Saxis-angles.png
- 14:01, 5 May 2023 Huebsch talk contribs moved page Construction:Machine learning force field calculations: Basics to Machine learning force field calculations: Basics without leaving a redirect
- 14:01, 5 May 2023 Huebsch talk contribs deleted page Machine learning force field calculations: Basics (Deleted to make way for move from "Construction:Machine learning force field calculations: Basics")
- 13:06, 3 May 2023 Huebsch talk contribs created page Ensemble (Redirected page to Category:Ensembles) Tag: New redirect
- 13:04, 3 May 2023 Huebsch talk contribs moved page Construction:Category:Ensembles to Category:Ensembles without leaving a redirect
- 13:04, 3 May 2023 Huebsch talk contribs deleted page Category:Ensembles (Deleted to make way for move from "Construction:Category:Ensembles")
- 11:40, 24 April 2023 Huebsch talk contribs moved page Construction:NVT ensemble to NVT ensemble without leaving a redirect
- 11:40, 24 April 2023 Huebsch talk contribs deleted page NVT ensemble (Deleted to make way for move from "Construction:NVT ensemble")
- 11:40, 24 April 2023 Huebsch talk contribs moved page Construction:NVE ensemble to NVE ensemble without leaving a redirect
- 11:40, 24 April 2023 Huebsch talk contribs deleted page NVE ensemble (Deleted to make way for move from "Construction:NVE ensemble")
- 11:39, 24 April 2023 Huebsch talk contribs moved page Construction:NpT ensemble to NpT ensemble without leaving a redirect
- 11:39, 24 April 2023 Huebsch talk contribs deleted page NpT ensemble (Deleted to make way for move from "Construction:NpT ensemble")
- 11:38, 24 April 2023 Huebsch talk contribs moved page Construction:NpH ensemble to NpH ensemble without leaving a redirect
- 11:38, 24 April 2023 Huebsch talk contribs deleted page NpH ensemble (Deleted to make way for move from "Construction:NpH ensemble")
- 11:37, 24 April 2023 Huebsch talk contribs created page Ensembles (Redirected page to Category:Ensembles) Tag: New redirect
- 09:54, 24 April 2023 Huebsch talk contribs moved page NHC thermostat to Nose-Hoover-chain thermostat
- 08:05, 24 April 2023 Huebsch talk contribs created page Thermostats (Redirected page to Category:Thermostats) Tag: New redirect
- 07:16, 24 April 2023 Huebsch talk contribs deleted page SPRING V (content before blanking was: "{{DISPLAYTITLE:SPRING_V0}} {{TAGDEF|SPRING_V0|[real (array)]}} Description: The parameter {{TAG|SPRING_V0}} defines the rate at which the position of minimum (<math>\xi_{0\mu}</math>) of the harmonic bias potential of the form: <math> \tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \; </math> is shifted, where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)...")
- 06:37, 13 August 2022 Huebsch talk contribs moved page Construction:Best practices for machine-learned force fields to Best practices for machine-learned force fields without leaving a redirect
- 10:18, 12 August 2022 Huebsch talk contribs created page Performance (Redirected page to Category:Performance) Tag: New redirect
- 09:56, 12 August 2022 Huebsch talk contribs deleted page Precision, symmetry and POSCAR (content was: "#REDIRECT POSCAR#Precision_and_symmetry", and the only contributor was "Miranda.henrique" (talk))
- 07:38, 12 August 2022 Huebsch talk contribs created page Construction:Ensembles (Created page with "Intro == Theory == == HowTo == == References == <references/> EnsemblesCategory:Molecular dynamics")
- 07:17, 11 August 2022 Huebsch talk contribs deleted page Precision, symmetry and POSCAR (content was: "VASP determines the symmetry of the system from the {{FILE| POSCAR}} file. It is a common mistake, to enter the positions with insufficient precision (too few digits). To make the best use of the symmetry routines in VASP, it is strongly recommended to specify the positions (and lattice parameters) in the {{FILE| POSCAR}} file with at least 7 significant digits (but preferably more). Internal tests for symmetry operations are done against a user-supplied value, specified by {{...")
- 06:27, 11 August 2022 Huebsch talk contribs moved page Construction:POSCAR to POSCAR without leaving a redirect
- 06:27, 11 August 2022 Huebsch talk contribs deleted page POSCAR (Deleted to make way for move from "Construction:POSCAR")
- 14:51, 20 July 2022 Huebsch talk contribs moved page Phonons from density-functional perturbation theory to Construction:Phonons from density-functional-perturbation theory without leaving a redirect
- 14:29, 19 July 2022 Huebsch talk contribs deleted page Category:Frequency dependent dielectric properties (Unnecessary to separate frequency-dependent dielectric response from dielectric response. content was: "== Theory == *Frequency dependent dielectric properties: {{TAG|LOPTICS}}. == How to == *Frequency dependent dielectric properties: {{TAG|LOPTICS}}. ---- Frequency dependent dielectric propertiesCategory:Linear responseCategory:Dielectric properties", and the only contributor was "Karsai" (talk))
- 14:23, 19 July 2022 Huebsch talk contribs moved page Category:Electric Field Gradient to Category:Electric-field gradient without leaving a redirect
- 14:17, 19 July 2022 Huebsch talk contribs deleted page Category:Calculational issues (content was: "#REDIRECT Category:Common Pitfalls", and the only contributor was "Vaspmaster" (talk))
- 14:16, 19 July 2022 Huebsch talk contribs deleted page Category:CRPA (content was: "#REDIRECT Category:Constrained-random-phase approximation", and the only contributor was "Huebsch" (talk))
- 12:46, 19 July 2022 Huebsch talk contribs created page Constrained-random-phase approximation (Redirected page to Category:Constrained-random-phase approximation) Tag: New redirect
- 12:45, 19 July 2022 Huebsch talk contribs moved page Category:CRPA to Category:Constrained-random-phase approximation
- 12:06, 19 July 2022 Huebsch talk contribs created page Wannier functions (Redirected page to Category:Wannier functions) Tag: New redirect
- 12:04, 19 July 2022 Huebsch talk contribs moved page Category:Wannier Functions to Category:Wannier functions without leaving a redirect
- 10:33, 19 July 2022 Huebsch talk contribs deleted page Category:Many-Body Perturbation Theory (content was: "== Theory == GW and RPA are post-DFT methods used to solve the many-body problem approximatively. RPA stands for the random-phase approximation and is often used as synonym for the adiabatic connection fluctuation dissipation theorem (ACFDT). RPA/ACFDT provides access to the correlation energy of a system and can be understood in terms of Feynman diagrams as an infinite sum of all bubble diagrams, where excitonic effects (interactions between electrons and holes) are neglect...")
- 10:02, 19 July 2022 Huebsch talk contribs created page Phonons (Redirected page to Category:Phonons) Tag: New redirect
- 11:44, 11 July 2022 Huebsch talk contribs deleted page Bluemoon ensemble (content was: "In general, constrained molecular dynamics generates biased statistical averages. It can be shown that the correct average for a quantity <math>a(\xi)</math> can be obtained using the formula: :<math> a(\xi)=\frac{\langle |\mathbf{Z}|^{-1/2} a(\xi^*) \rangle_{\xi^*}}{\langle |\mathbf{Z}|^{-1/2}\rangle_{\xi^*}}, </math> where <math>\langle ... \rangle_{\xi^*}</math> stands for the...", and the only contributor was "Tbucko" (talk))
- 08:15, 30 May 2022 Huebsch talk contribs deleted page Construction:Parallelization (content was: "#REDIRECT Category:Parallelization", and the only contributor was "Huebsch" (talk))
- 08:15, 30 May 2022 Huebsch talk contribs moved page Construction:Parallelization to Category:Parallelization
- 08:15, 30 May 2022 Huebsch talk contribs deleted page Category:Parallelization (Deleted to make way for move from "Construction:Parallelization")
- 09:33, 25 May 2022 Huebsch talk contribs deleted page Construction:Optimizing the parallelization (content was: "#REDIRECT Optimizing the parallelization", and the only contributor was "Huebsch" (talk))
- 09:33, 25 May 2022 Huebsch talk contribs moved page Construction:Optimizing the parallelization to Optimizing the parallelization
- 09:31, 25 May 2022 Huebsch talk contribs deleted page Hybrid MPI/OpenMP parallelization (content was: "== When to use MPI + OpenMP == When is it beneficial to run with multiple OpenMP threads per MPI rank? In fact, there are not so many cases, but we can discern at least two: #On nodes with many cores (''e.g.'' 64 or more). On such nodes the parallel efficiency of VASP may be limited by the memory bandwidth and cache size per core. These problems can be (partly) alleviated by the use of OpenMP. #When running the OpenACC port of VASP on GPUs. Execut...")
- 09:22, 25 May 2022 Huebsch talk contribs moved page Construction:Combining MPI and OpenMP to Combining MPI and OpenMP
- 09:12, 25 May 2022 Huebsch talk contribs deleted page Construction:Style-guide (content was: "#REDIRECT Construction:Wiki Style Guide", and the only contributor was "Huebsch" (talk))
- 08:59, 25 May 2022 Huebsch talk contribs moved page Memory to Category:Memory
- 08:58, 25 May 2022 Huebsch talk contribs created page Memory (Created page with "'''Memory''' can be a limiting factor for VASP calculations of large systems. However, there are some tags that can significantly reduce the '''memory''' requirements and stil...")
- 14:40, 18 May 2022 Huebsch talk contribs created page Howto (Redirected page to Category:Howto) Tag: New redirect
- 12:55, 18 May 2022 Huebsch talk contribs moved page Charge density to Category:Charge density
- 12:55, 18 May 2022 Huebsch talk contribs created page Charge density (Created blank page)
- 13:09, 11 May 2022 Huebsch talk contribs deleted page Construction:FOCKCORR (content was: "{{TAGDEF|FOCKCORR|[integer]|1 or 2 if {{TAG|LMAXFOCKAE}}>0 }} Description: The tag {{TAG|FOCKCORR}} determines how the Coulomb convergence corrections are applied. ---- The Coulomb potential in reciprocal space :<math>V(G)=\frac{4\pi e^2}{G^2}</math> diverges for small G vectors. To alleviate this issue and improve the convergence of the exact exchange integral with respect to supercell size (or k-point mesh density) different methods have been proposed: the auxiliary func...")
- 12:52, 11 May 2022 Huebsch talk contribs moved page Construction:Band-structure calculation using hybrid functionals to Band-structure calculation using hybrid functionals without leaving a redirect
- 09:53, 10 May 2022 Huebsch talk contribs created page Construction:Band-structure calculation using hybrid functionals (Created page with "For hybrid functionals, the Hamiltonian cannot be expressed in terms of the electronic charge density alone. Instead, the Kohn-Sham orbitals...")
- 08:34, 10 May 2022 Huebsch talk contribs deleted page Construction:Hybrid functionals: formalism 2 (content was: "The hybrid functionals can be categorized into two types: unscreened and range-separated (i.e., screened), as described in more details below. Note that the hybrid functionals are implemented within the generalized KS scheme{{cite|seidl:prb:96}}. Thus the total energy is minimized with respect to the orbitals (instead of the electron density), which means that the HF exchange leads...", and the only contributor was "Ftran" (talk))
- 09:28, 6 May 2022 Huebsch talk contribs created page Construction:Best practices for machine-learned force fields (Created page with "Using the machine-learning–force-fields method, VASP can construct force fields based on ab-initio simulations. There are many asp...")
- 10:33, 28 April 2022 Huebsch talk contribs moved page Construction:Machine-learned force fields to Category:Machine-learned force fields without leaving a redirect
- 10:33, 28 April 2022 Huebsch talk contribs deleted page Category:Machine-learned force fields (Deleted to make way for move from "Construction:Machine-learned force fields")
- 09:21, 28 April 2022 Huebsch talk contribs created page Construction:Machine-learned force fields (Created page with "'''Machine-learned force fields''' from ab-initio molecular dynamics (MD) allow capturing the underlying physics from first principles and sti...")
- 16:31, 27 April 2022 Huebsch talk contribs moved page Construction:KPOINTS to KPOINTS without leaving a redirect
- 16:31, 27 April 2022 Huebsch talk contribs deleted page KPOINTS (Deleted to make way for move from "Construction:KPOINTS")
- 14:32, 11 April 2022 Huebsch talk contribs deleted page Makefile.include nv acc+omp+mkl (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf \ -D_OPENMP \ -D_OPENAC...", and the only contributor was "Vaspmaster" (talk))
- 14:31, 11 April 2022 Huebsch talk contribs deleted page Construction:Installing VASP.6.X.X deprecated (content was: "As a [https://vasp.at| license holder], you can download the source code of VASP from the [https://vasp.at| VASP Portal]. If your system fulfills the requirements, you can install VASP.6.X.X by following Step 0 – 4 in How to make VASP. == Requirements == For the compilation of VASP the following software is mandatory: * Fortran (at least F2008 compliant), C, and C++ compilers. * An implementation of the Message Passing Inter...")
- 14:06, 11 April 2022 Huebsch talk contribs created page Construction:Combining MPI and OpenMP (Created page with "VASP can be built with a combination of OpenMP threading and parallelization of MPI ranks. This is beneficial for some calculations and requires passing the desired number of...")
- 13:52, 11 April 2022 Huebsch talk contribs created page Construction:Optimizing the parallelization (Created page with "The best parallelization setup of a VASP calculation needs to be tested for each system, algorithm and computer architecture. Below, we offer gen...")
- 13:46, 11 April 2022 Huebsch talk contribs created page Transition states (Redirected page to Category:Transition States) Tag: New redirect
- 07:15, 11 April 2022 Huebsch talk contribs deleted page Category:Machine Learning (content was: "This section describes the methodology used for force-field generation using machine learning. One first should checkout the theoretical background {{TAG|Machine learning force field: Theory}} together with the basic description how to run the machine learning calculations {{TAG|Machine learning force field calculations: Basics}}. Then gain some hands-on experience with the follo...", and the only contributor was "Karsai" (talk))
- 13:49, 8 April 2022 Huebsch talk contribs created page Forces (Redirected page to Category:Forces) Tags: New redirect Visual edit: Switched
- 13:46, 8 April 2022 Huebsch talk contribs moved page Forces to Hellmann-Feynman forces without leaving a redirect
- 13:41, 8 April 2022 Huebsch talk contribs created page CRPA formalism (Redirected page to Constrained–random-phase–approximation formalism) Tag: New redirect
- 13:41, 8 April 2022 Huebsch talk contribs moved page Construction:Constrained random-phase approximation to Constrained–random-phase–approximation formalism without leaving a redirect
- 13:33, 8 April 2022 Huebsch talk contribs created page Files (Redirected page to Category:Files) Tag: New redirect
- 13:29, 8 April 2022 Huebsch talk contribs moved page Many-body perturbation theory to Category:Many-body perturbation theory
- 13:29, 8 April 2022 Huebsch talk contribs created page Many-body perturbation theory (Created page with "'''Many-body perturbation theory''' includes screening and renormalization effects beyond the density-functional theory (DFT). It is based on the Green's-function formalism an...")
- 12:02, 8 April 2022 Huebsch talk contribs moved page Advanced molecular-dynamics sampling to Category:Advanced molecular-dynamics sampling
- 12:02, 8 April 2022 Huebsch talk contribs moved page Advances molecular-dynamics sampling to Advanced molecular-dynamics sampling without leaving a redirect
- 12:02, 8 April 2022 Huebsch talk contribs created page Advances molecular-dynamics sampling (Created page with "In a molecular-dynamics(MD) calculation, we are often interested in rare events or specific transitions. '''Advanced molecular-dynamics sampli...") Tag: Visual edit: Switched
- 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...")
- 11:48, 8 April 2022 Huebsch talk contribs moved page Ensemble properties to Category:Ensemble properties
- 11:48, 8 April 2022 Huebsch talk contribs created page Ensemble properties (Created page with "In a molecular-dynamics calculation, VASP simulates a specific ensemble. In principle, any property of the system can...")
- 07:28, 8 April 2022 Huebsch talk contribs created page DFT+U (Redirected page to Category:DFT+U) Tag: New redirect
- 13:30, 7 April 2022 Huebsch talk contribs moved page Band structure to Category:Band structure
- 13:09, 7 April 2022 Huebsch talk contribs created page Band structure (Created page with " ==Theory== ==How to== Band structureCategory:Electronic ground-state properties")
- 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))
- 12:31, 7 April 2022 Huebsch talk contribs moved page BSE calculations to Bethe-Salpeter-equations calculations
- 12:21, 7 April 2022 Huebsch talk contribs moved page Construction:LTRIPLET to LTRIPLET
- 10:16, 7 April 2022 Huebsch talk contribs created page Bethe-Salpeter equations (Redirected page to Category:Bethe-Salpeter equations) Tag: New redirect
- 10:15, 7 April 2022 Huebsch talk contribs moved page Category:Bethe-Salpeter equation to Category:Bethe-Salpeter equations without leaving a redirect
- 10:12, 7 April 2022 Huebsch talk contribs created page Category:Bethe-Salpeter equation (Created page with "== Theory == == How to == == References == Bethe-Salpeter equationCategory:Many-body perturbation theory")
- 10:06, 7 April 2022 Huebsch talk contribs moved page Electronic ground-state properties to Category:Electronic ground-state properties
- 10:06, 7 April 2022 Huebsch talk contribs created page Electronic ground-state properties (Created page with " Electronic ground-state properties")
- 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))
- 09:55, 7 April 2022 Huebsch talk contribs created page Density of states (Redirected page to Category:Density of states) Tag: New redirect
- 09:54, 7 April 2022 Huebsch talk contribs deleted page Category:Density of States (content was: "== Theoretical Background == == How to == ---- Category:VASPCategory:Electronic minimization")
- 09:54, 7 April 2022 Huebsch talk contribs created page Category:Density of states (Created page with "Category:VASPCategory:Electronic ground-state properties")
- 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.")
- 09:42, 7 April 2022 Huebsch talk contribs moved page Machine-learned force fields to Category:Machine-learned force fields
- 09:41, 7 April 2022 Huebsch talk contribs created page Machine-learned force fields (Created page with "This section describes the methodology used for force-field generation using machine learning. One first should checkout the theoretical background {{TAG|Machine learning forc...")
- 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")
- 09:29, 7 April 2022 Huebsch talk contribs moved page Molecular dynamics to Category:Molecular dynamics
- 09:29, 7 April 2022 Huebsch talk contribs created page Molecular dynamics (Created page with "To get an idea about what basically molecular dynamics is and what the main contents are we refer the reader to references {{cite|frenkel:book:1996}} and {{cite|allen:book:199...")
- 08:47, 7 April 2022 Huebsch talk contribs created page Installation (Redirected page to Category:Installation) Tag: New redirect
- 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))
- 07:45, 7 April 2022 Huebsch talk contribs moved page Ionic minimization to Category:Ionic minimization
- 07:44, 7 April 2022 Huebsch talk contribs created page Ionic minimization (Created page with "By virtue of the Born-Oppenheimer approximation, the electronic and ionic degrees of freedom are treated separately in VASP. Using the Hellmann-Feynman theorem, VASP can appro...")
- 16:41, 6 April 2022 Huebsch talk contribs moved page INCAR tag to Category:INCAR tag
- 16:41, 6 April 2022 Huebsch talk contribs created page INCAR tag (Created page with "The {{FILE|INCAR}} file is the central input file. It contains '''INCAR tags''' that specify the parameters, algorithms and settings for the VASP calc...")
- 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...")
- 16:31, 6 April 2022 Huebsch talk contribs created page Exchange-correlation functionals (Redirected page to Category:Exchange-correlation functionals) Tag: New redirect
- 15:42, 6 April 2022 Huebsch talk contribs created page Category:Symmetry (Created page with "VASP determines the '''symmetry''' of the structure by analyzing the ionic position and velocities given in the {{FILE|POSCAR}} file and the {{TAG|MAGMOM}} tag in the {{FILE|I...")
- 15:34, 6 April 2022 Huebsch talk contribs moved page Density Mixing to Density mixing without leaving a redirect
- 15:34, 6 April 2022 Huebsch talk contribs moved page Category:Density Mixing to Category:Density mixing without leaving a redirect
- 15:19, 6 April 2022 Huebsch talk contribs moved page PAW formalism to Projector-augmented-wave formalism
- 15:18, 6 April 2022 Huebsch talk contribs moved page PAW method to PAW formalism without leaving a redirect
- 15:10, 6 April 2022 Huebsch talk contribs moved page Category talk:PAW to Category talk:Projector-augmented-wave method
- 15:10, 6 April 2022 Huebsch talk contribs moved page Category:PAW to Category:Projector-augmented-wave method
- 11:12, 6 April 2022 Huebsch talk contribs moved page Harris Foulkes functional to Harris-Foulkes functional
- 09:55, 6 April 2022 Huebsch talk contribs moved page Talk:Electronic minimization to Category talk:Electronic minimization