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Combined display of all available logs of VASP Wiki. You can narrow down the view by selecting a log type, the username (case-sensitive), or the affected page (also case-sensitive).

• 15:54, 8 February 2024 Ftran talk contribs created page Construction:LIBMBD PARALLEL MODE (Created page with "{{DISPLAYTITLE:LIBMBD_PARALLEL_MODE}} {{TAGDEF|LIBMBD_PARALLEL_MODE|auto {{!}} kpoints {{!}} atoms}} Default: {{TAG|LIBMBD_PARALLEL_MODE}}=auto Description: {{TAG|LIBMBD_PARALLEL_MODE}} selects the parallelization scheme used for the methods implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_PARALLEL_MODE}} allows to choose the parallelization scheme used for the methods implem...")
• 15:08, 8 February 2024 Ftran talk contribs created page Construction:LIBMBD R0AU (Created page with "{{DISPLAYTITLE:LIBMBD_R0AU}} {{TAGDEF|LIBMBD_R0AU|[real array]}} Description: {{TAG|LIBMBD_R0AU}} defines the free-atom <math>C_6</math> parameters (<math>\mathrm{Hartree}</math> <math>\mathrm{bohr}^{6}</math>) used in the Tkatchenko-Scheffler and Many-body dispersion energy methods as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_R0AU}}...")
• 14:53, 8 February 2024 Ftran talk contribs created page Construction:LIBMBD C6AU (Created page with "{{DISPLAYTITLE:LIBMBD_C6AU}} {{TAGDEF|LIBMBD_C6AU|[real array]}} Description: {{TAG|LIBMBD_C6AU}} defines the free-atom <math>C_6</math> parameters (<math>\mathrm{Hartree}</math> <math>\mathrm{bohr}^{6}</math>) within the Tkatchenko-Scheffler and many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_C6AU}} allows to set values fo...")
• 14:30, 8 February 2024 Svijay talk contribs created page File:Example neb negative energies.png (An example of an NEB calculation gone "wrong".)
• 14:30, 8 February 2024 Svijay talk contribs uploaded File:Example neb negative energies.png (An example of an NEB calculation gone "wrong".)
• 13:57, 8 February 2024 Mani talk contribs uploaded a new version of File:Scdm-bands-lif-disentangle.png (Better legend placement)
• 13:53, 8 February 2024 Mani talk contribs uploaded a new version of File:Scdm-bands-lif-disentangle.png
• 13:43, 8 February 2024 Mani talk contribs created page File:Scdm-bands-lif-disentangle.png (Band structure of LiF comparing Wannier interpolation using SCDM against ab-initio data.)
• 13:43, 8 February 2024 Mani talk contribs uploaded File:Scdm-bands-lif-disentangle.png (Band structure of LiF comparing Wannier interpolation using SCDM against ab-initio data.)
• 12:51, 8 February 2024 Ftran talk contribs created page Construction:LIBMBD ALPHA (Created page with "{{DISPLAYTITLE:LIBMBD_ALPHA}} {{TAGDEF|LIBMBD_ALPHA|real (array)}} Description: {{TAG|LIBMBD_ALPHA}} sets the value of the damping parameter <math>a</math> in the many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_ALPHA}} allows to choose the value of the damping parameter <math>a</math> in the many-body methods as implemented in the library libMBD of many-b...")
• 12:34, 8 February 2024 Mani talk contribs uploaded a new version of File:Scdm-bands-c-4.png (Add legend)
• 12:28, 8 February 2024 Pmelo talk contribs created page Construction:Time-evolution (Created page with "The macroscopic dielectric function, <math>\epsilon_{ij}(\omega)</math>, measures how a given dielectric medium reacts when subject to an external electric field. While VASP possesses several methods to compute this function, here we focus on a <math>O(N^2)</math> strategy, which can be useful when dealing with large systems. ==Macroscopic polarizability as a time-dependent integral== The main argument is that one can write <math>\epsilon{ij}(\omega)</math> as a time-de...")
• 12:16, 8 February 2024 Mani talk contribs created page File:Scdm-bands-c-4.png (Band structure of diamond showing the four highest-lying valence states, comparing Wannier interpolation using SCDM against ab-initio data.)
• 12:16, 8 February 2024 Mani talk contribs uploaded File:Scdm-bands-c-4.png (Band structure of diamond showing the four highest-lying valence states, comparing Wannier interpolation using SCDM against ab-initio data.)
• 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))
• 11:07, 8 February 2024 Mani talk contribs created page File:Scdm-bands-c-4.pdf (Band structure of diamond showing the four highest-lying valence states, comparing Wannier interpolation using SCDM against ab-initio data.)
• 11:07, 8 February 2024 Mani talk contribs uploaded File:Scdm-bands-c-4.pdf (Band structure of diamond showing the four highest-lying valence states, comparing Wannier interpolation using SCDM against ab-initio data.)
• 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))
• 10:54, 8 February 2024 Ftran talk contribs created page Construction:LIBMBD VDW PARAMS KIND (Created page with "{{DISPLAYTITLE:LIBMBD_TS_SR}} {{TAGDEF|LIBMBD_TS_SR|[real]|value that was determined for the exchange-correlation functional set with {{TAG|LIBMBD_XC}}}} Description: {{TAG|LIBMBD_TS_SR}} sets the value of the scaling factor <math>s_R</math> in the Tkatchenko-Scheffler method{{cite|tkatchenko:prl:09}} as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_TS_SR}} allows to choose...")
• 10:47, 8 February 2024 Mani talk contribs created page Construction:SCDM method (First progress on page)
• 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")
• 22:16, 7 February 2024 Karsai talk contribs created page File:Pareto Azobenzene.png
• 22:16, 7 February 2024 Karsai talk contribs uploaded File:Pareto Azobenzene.png
• 21:56, 7 February 2024 Karsai talk contribs created page File:Pareto Ethanol.png
• 21:56, 7 February 2024 Karsai talk contribs uploaded File:Pareto Ethanol.png
• 17:48, 7 February 2024 Tal talk contribs created page TDDFT calculations (Redirected page to Bethe-Salpeter-equations calculations) Tag: New redirect