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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).
- 13:11, 27 March 2024 Singraber talk contribs created page Template:Table - Output interval options (Created page with "{| class="wikitable" ! Output file/property !! {{TAG|NBLOCK}} !! colspan="2" | {{TAG|ML_OUTBLOCK}} |- | || || <math>\leq</math> 6.4.2 || <math>\geq</math> 6.4.3 |- | screen output || no || yes || yes |- | {{FILE|OSZICAR}} || no || yes || yes |- | {{FILE|OUTCAR}} || colspan="3" | |- |  ...")
- 13:20, 26 March 2024 User account Csheldon talk contribs was created by Vaspmaster talk contribs
- 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))
- 13:56, 20 March 2024 Karsai talk contribs created page ML DESC TYPE (Created page with "{{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-body descriptor is calculated and the following options are available: *{{TAG|ML_DESC_TYPE}}=0:...")
- 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
- 10:56, 13 March 2024 Vaspmaster talk contribs created page Talk:Known issues (Created page with "Below we provide an '''incomplete''' list of known issues. Please mind the description to see whether the issue has been fixed. Color legend: <span style="background:#EAAEB2">Open</span> <span style="background:#ACE9E5">Resolved</span> <span style="background:#9AB7FE">Planned</span> <span style="background:#CBCBCB">Obsolete</span> {| class="sortable wikitable" |- ! style=width:5em | Version fixed !! style="text-align:center;"| Version first noticed !! Date !! Descri...")
- 16:59, 12 March 2024 Vaspmaster talk contribs created page Construction:Changelog (Created page with "== 6.4.3 == ==== FEATURE ==== * Non-blocked Davidson minimizer ({{TAG|ALGO}} = dav <-> {{TAG|IALGO}} = 119). * Increased flexibility in the choice of exchange-correlation functionals: added the tags {{TAG|XC}} and {{TAG|XC_C}} to specify linear combinations of exchange-correlation functionals. * Spline interpolation of the electronic structure factor for k-point convergence acceleration of RPA correlation energies. * CSVR thermostat of Bussi et al. * Write potential (to...")
- 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")
- 15:03, 23 February 2024 Mani talk contribs created page File:AlN-phonons-LR-comparison.png (Phonon dispersion relation of AlN (wurtzite) comparing calculations with and without long-range dipole corrections.)
- 15:03, 23 February 2024 Mani talk contribs uploaded File:AlN-phonons-LR-comparison.png (Phonon dispersion relation of AlN (wurtzite) comparing calculations with and without long-range dipole corrections.)
- 15:03, 23 February 2024 Mani talk contribs created page File:MgO-phonons-LR-comparison.png (Phonon dispersion relation of MgO comparing calculations with and without long-range corrections.)
- 15:03, 23 February 2024 Mani talk contribs uploaded File:MgO-phonons-LR-comparison.png (Phonon dispersion relation of MgO comparing calculations with and without long-range corrections.)
- 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)...")
- 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...")
- 08:06, 21 February 2024 Kaltakm talk contribs created page DMFT BASIS (Created page with "{{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...")
- 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")
- 09:24, 12 February 2024 Tal talk contribs moved page Construction:Plot exciton wavefunction to Construction:Plotting exciton wavefunction
- 16:31, 9 February 2024 Wolloch talk contribs created page Construction:Kpuse (Created page with "{{TAGDEF|KPUSE|[integer array]|not set}} Description: {{TAG|KPUSE}} sets a list of '''k''' points that contribute to calculating the partial charge density. ---- {{TAG|IBAND}} selects a subset of ''k''' points for which the partial charge density is calculated when {{TAG|LPARD}} = .TRUE.. Partial charge densities are written to the {{FILE|PARCHG}} file, or one of its variants, depending on the setting of {{TAG|LSEPB}} and {{TAG|LSEPK}}. {{NB|mind|All '''k''' point weigh...")
- 16:20, 9 February 2024 Wolloch talk contribs created page PARCHG.0001.0001 (Redirected page to PARCHG) Tag: New redirect
- 16:20, 9 February 2024 Wolloch talk contribs created page PARCHG.nb.ALLK (Redirected page to PARCHG) Tag: New redirect
- 16:19, 9 February 2024 Wolloch talk contribs created page PARCHG.ALLB.nk (Redirected page to PARCHG) Tag: New redirect
- 14:03, 9 February 2024 Svijay talk contribs moved page Construction:Practical considerations for transition state finding calculations to Practical considerations for transition state finding calculations
- 13:20, 9 February 2024 Singraber talk contribs created page Construction:ML MB MIN (Created page with "{{TAGDEF|ML_MB_MIN|[integer]}} {{DEF|ML_MB_MIN|2|}} Description: {{TAG|ML_MB_MIN}} sets the minimum number of local reference configurations required for generation of a machine-learned force field. ---- == Related tags and articles== {{TAG|ML_LMLFF}}, {{TAG|ML_MODE}}, {{TAG|ML_MB}}, {{TAG|ML_MCONF_NEW}}, {{TAG|ML_MCONF}}, {{TAG| ML_LBASIS_DISCARD}} {{sc|ML_MB_MIN|Examples|Examples that use this tag}} ---- <!-- Link to categories like this: Category:INCARCatego...")
- 13:19, 9 February 2024 Huebsch talk contribs moved page Müller-Plathe method to Construction:Müller-Plathe method without leaving a redirect
- 12:31, 9 February 2024 Singraber talk contribs created page Template:CB (Created page with "{{{1}}}<noinclude> == Purpose == Create a code block which can be indented with the usual <code>:</code> indentation marker. == Parameters == <nowiki> {{CB|<content>|<<padding>>}}</nowiki> == Examples == Without optional arguments these boxes are available: <nowiki> {{CB|MY_SPECIAL_TAG = A B C}} {{CB|MY_SPECIAL_TAG = A B C}} </noinclude>")
- 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")
- 11:11, 9 February 2024 Miranda.henrique talk contribs created page Construction:Electric field response from density-functional-perturbation theory (Created page with "'''Density-functional-perturbation theory''' provides a way to compute the second-order linear response to ionic displacement, strain, and electric fields. The equations are derived as follows. In density-functional theory, we solve the Kohn-Sham (KS) equations :<math> H(\mathbf{k}) | \psi_{n\mathbf{k}} \rangle= e_{n\mathbf{k}}S(\mathbf{k}) | \psi_{n\mathbf{k}} \rangle, </math> where <math>H(\mathbf{k})</math> is the DFT Hamiltonian, <math>S(\mathbf{k})</math> is the...")
- 10:06, 9 February 2024 Mani talk contribs uploaded a new version of File:Scdm-bands-c-4.png (remove excessive padding)
- 09:57, 9 February 2024 Mani talk contribs created page File:Locproj-c-4.png (Band structure of diamond showing the four highest-lying valence states, comparing Wannier interpolation using LOCPROJ against ab-initio data.)
- 09:57, 9 February 2024 Mani talk contribs uploaded File:Locproj-c-4.png (Band structure of diamond showing the four highest-lying valence states, comparing Wannier interpolation using LOCPROJ against ab-initio data.)
- 21:47, 8 February 2024 Mani talk contribs created page Construction:Wannier orbitals from VASP (Start refactoring the page so that it combines LOCPROJ and SCDM into one. This makes more sense as the overlap between the two methods is just too large.)
- 17:10, 8 February 2024 Vaspmaster talk contribs created page BEXT (Created page with "{{DISPLAYTITLE:BEXT}} {{TAGDEF|BEXT|[real array]}} {{DEF|BEXT|0.0|if {{TAG|ISPIN}}{{=}}2|3*0.0|if {{TAG|LNONCOLLINEAR}}{{=}}.TRUE.| N/A | else}} Description: {{TAG|BEXT}} specifies an external magnetic field. ---- By means of the {{TAG|BEXT}} one may specify an external magnetic field that acts on the electrons in a Zeeman-like manner. This interaction is carried by an additional potential of the following form: * For {{TAG|ISPIN}}=2: :<math> V^{\uparrow} = V^{\uparr...")
- 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
- 17:44, 7 February 2024 Tal talk contribs moved page Construction:Time-dependent density-functional theory calculations to Time-dependent density-functional theory calculations
- 16:50, 7 February 2024 Svijay talk contribs moved page Construction:Practical Considerations for Transition State Calculations to Construction:Practical considerations for transition state finding calculations
- 16:39, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD MBD BETA (Created page with "{{DISPLAYTITLE:LIBMBD_MBD_BETA}} {{TAGDEF|LIBMBD_MBD_BETA|[real]|value that was determined for the exchange-correlation functional set with {{TAG|LIBMBD_XC}}}} Description: {{TAG|LIBMBD_MBD_BETA}} sets the value of the scaling factor <math>\beta</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_MBD_BETA}} allows to choose the value of the damp...")
- 16:15, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD MBD A (Created page with "{{DISPLAYTITLE:LIBMBD_MBD_A}} {{TAGDEF|LIBMBD_MBD_A|[real]|6.0}} Description: {{TAG|LIBMBD_MBD_A}} 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_MBD_A}} allows to choose the value of the scaling factor <math>s_R</math> in the Tkatchenko-Scheffler method{{cit...")
- 16:03, 7 February 2024 Tal talk contribs created page Construction:BSEELECTRON (Created page with "{{TAGDEF|BSEELECTRON|[integer],[integer],[integer]|}} Description: {{TAG|BSEELECTRON}} sets the coordinates of the fixed electron in the exciton wavefunction calculated in BSE. The coordinates are provided in direct (fractional) coordinates. == Related tags and sections == {{TAG|BSE}}, {{TAG|BSEFATBAND}}, BSE calculations {{sc|NBSEEIG|Examples|Examples that use this tag}} ---- Category:INCAR tagCategory:Many-body perturbation theoryCategory:Bethe-Salpeter...")
- 15:50, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD TS SR (Created page with "{{DISPLAYTITLE:LIBMBD_TS_SR}} {{TAGDEF|LIBMBD_TS_SR|[real]|20}} Description: {{TAG|LIBMBD_TS_SR}} sets the value of the damping parameter <math>d</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 the value of the damping parameter <math>d</math> in the Tkatchenko-Scheffler method{{ci...")
- 15:41, 7 February 2024 Tal talk contribs created page Construction:BSEHOLE (Created page with "{{TAGDEF|NBSEEIG|[integer]|1}} Description: {{TAG|NBSEEIG}} sets the number of BSE eigenvectors written to the {{FILE|BSEFATBAND}} output file. == Related tags and sections == {{TAG|BSE}}, {{TAG|BSEFATBAND}}, BSE calculations {{sc|NBSEEIG|Examples|Examples that use this tag}} ---- Category:INCAR tagCategory:Many-body perturbation theoryCategory:Bethe-Salpeter equations")
- 14:48, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD TS D (Created page with "{{DISPLAYTITLE:LIBMBD_TS_D}} {{TAGDEF|LIBMBD_TS_D|[real]|default set by the exchange-correlation functional chosen with {{TAG|LIBMBD_XC}}}} Description: {{TAG|LIBMBD_TS_D}} sets the number of points on the grid of imaginary frequencies used in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_N_OMEGA_GRID}} allows to choose the number of points on the grid of imaginary frequencies used in the...")
- 13:39, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD XC (Created page with "{{DISPLAYTITLE:LIBMBD_XC}} {{TAGDEF|LIBMBD_XC|[array of three integers]|determined in libMBD according to the cell shape}} Description: {{TAG|LIBMBD_XC}} sets the k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_XC}} allows to choose the k-mesh of the collective oscillations defined in the methods available in the libr...")
- 13:25, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD K GRID (Created page with "{{DISPLAYTITLE:LIBMBD_K_GRID}} {{TAGDEF|LIBMBD_K_GRID|[real]|0.5 (default in libMBD)}} Description: {{TAG|LIBMBD_K_GRID}} is the shift for the k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_K_GRID}} allows to choose a shift for the k-mesh of the collective oscillations defined in the methods available in the library...")
- 13:02, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD K GRID SHIFT (Created page with "{{DISPLAYTITLE:LIBMBD_K_GRID_SHIFT}} {{TAGDEF|LIBMBD_K_GRID_SHIFT|[integer]|15 (default in libMBD)}} Description: {{TAG|LIBMBD_K_GRID_SHIFT}} is the number of points on the grid of imaginary frequencies used in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_N_OMEGA_GRID}} allows to choose the number of points on the grid of imaginary frequencies used in the library libMBD of many-body disp...")
- 12:04, 7 February 2024 Vaspmaster talk contribs created page Construction:BEXT (Created page with "<!--{{DISPLAYTITLE:BEXT}} --> {{TAGDEF|BEXT|[real array]}} {{DEF|BEXT|0.0|if {{TAG|ISPIN}}{{=}}2|3*0.0|if {{TAG|LNONCOLLINEAR}}{{=}}.TRUE.| N/A | else}} Description: ---- == Related tags and articles == ---- <!-- Category:INCAR tag -->")
- 11:08, 7 February 2024 Svijay talk contribs created page Construction:Practical Considerations for Transition State Calculations (Created page with "This page details a few practical considerations for obtaining accurate and reliable transition state energies using VASP.")
- 10:44, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD N OMEGA GRID (Created page with "{{DISPLAYTITLE:LIBMBD_N_OMEGA_GRID}} {{TAGDEF|LIBMBD_N_OMEGA_GRID|[integer]}} Description: {{TAG|LIBMBD_N_OMEGA_GRID}} is the number of points on the grid of imaginary frequencies for the van der Waals methods available in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_METHOD}} can be set to a label (string) corresponding to one of the methods listed on the libMBD website (see '''method'''...")
- 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...")
- 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))
- 15:21, 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...")
- 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))
- 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)....")
- 12:11, 5 February 2024 Wolloch talk contribs created page Construction:Band-decomposed charge densities (Created page with "The partial (band-decomposed) charge density can be used to analyze the contributions of different orbitals or energy ranges to a specific region in real space. It helps in gaining insight and visualizing electronic, magnetic, or transport properties, and is especially important when simulating scanning tunneling microscopy (STM) pictures. In VASP, the calculation of partial charges is a quick post-processing step that is selected by setting {{TAG|LPARD}} = .TRUE. in the...")
- 10:11, 5 February 2024 Wolloch talk contribs created page Construction:LPARD (Created page with "{{TAGDEF|LPARD|[logical]|.FALSE.}} Description: Determines whether partial (band and/or '''k''' point decomposed) charge densities are evaluated. ---- A {{TAG|LPARD}} calculation is a postprocessing step that requires a pre-converged calculation. It writes the partial density, or multiple partial charge densities, to one {{FILE|PARCHG}} file or several PARCHG.*.* files, depending of the setting of {{TAG|LSEPB}} and {{TAG|LSEPK}}. {{NB|warning| The orbitals read from th...")
- 09:57, 5 February 2024 Svijay talk contribs moved page VACPOTAV to LVACPOTAV (Change in tag name)
- 08:44, 5 February 2024 Svijay talk contribs created page VACPOTFLAT (Created page with "'''VACPOTFLAT''' = [real] Default: '''VACPOTFLAT''' = 0.1 V/Ã… If the 2D-averaged electric field in a region of space determined by VACPOTAV is smaller than '''VACPOTFLAT''' the region is considered to be field free. {{NB|tip| Increase '''VACPOTFLAT''' in case you need a quick estimation of the vacuum potential and decrease it in case you need a precise value. Note that if you have a large enough cell and a small enough {{TAG|EDIFF}} how small '''VACPOTAV''' shoul...") Tag: Visual edit: Switched
- 07:47, 5 February 2024 Svijay talk contribs created page VACPOTAV (Introduce VACPOTAV) Tag: Visual edit
- 10:20, 2 February 2024 Ftran talk contribs created page Construction:LIBMBD METHOD (Created page with "{{DISPLAYTITLE:LIBMBD_METHOD}} {{TAGDEF|LIBMBD_METHOD|[string]}} Description: {{TAG|LIBMBD_METHOD}} selects the van der Waals methods vailable in the linMBD libraryp ecifies the exchange or exchange-correlation functional from the library of exchange-correlation functionals Libxc{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|lhermann:jcp:2023}}. ---- {{NB|important| This feature is available from VASP.6.3.0 onwards that needs to be compiled with Precompiler_options#-DUSELIB...")
- 09:12, 2 February 2024 Ftran talk contribs created page Construction:Makefile.include (Created page with "{{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 linking VASP to other libraries. For instance, we strongly recommend enabling HDF5 support....")
- 09:10, 2 February 2024 Ftran talk contribs created page Construction:Precompiler options (Created page with "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 you want to use, for instance: :* Using Intel's Fortran precompiler: :<pre>CPP=fpp -f_com=no...")
- 16:44, 1 February 2024 Wolloch talk contribs created page Construction:PARCHG (Created page with "{{FILE|PARCHG}} is an output file created when partial charge densities are calculated by setting {{TAG|LPARD}} = .TRUE.. The file has the same structure as the {{FILE|CHG}} file, containing the structure followed by the charge density on the fine FFT grid, but missing the augmentation occupancies that are written to {{FILE|CHGCAR}}. The units are also equivalent to {{FILE|CHG}} and {{FILE|CHGCAR}}, charge density <math>n(r)</math> multiplied by the grid volume <math>V_\...")
- 15:32, 1 February 2024 Wolloch talk contribs moved page CONSTUCTION:LSEPK to Construction:LSEPK
- 15:29, 1 February 2024 Wolloch talk contribs created page CONSTUCTION:LSEPK (Created page with "{{TAGDEF|LSEPK|[logical]|.FALSE.}} Description: Specifies whether the partial charge density is summed up for all selected kpoints or separated and printed out in different files. ---- If {{TAG|LPARD}} = .TRUE. the partial charge density is calculated for a subset of bands and kpoints depending on the setting of the tags {{TAG|IBAND}}, {{TAGO|KPUSE}}, {{TAGO|NBMOD}}, and {{TAGO|EINT}}. If {{TAG|LSEPK}} is set to .TRUE. separate PARCHG.ALLB.nk or PARCHG.nb.nk files are c...")
- 15:25, 1 February 2024 Wolloch talk contribs created page Construction:LSEPB (Created page with "{{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. separate PARCHG.nb.ALLK or PARCHG.nb.nk files are created, dependent on the {{TAG|LSEPK}} tag. If...")
- 14:43, 1 February 2024 Wolloch talk contribs created page Construction:IBAND (Created page with "{{TAGDEF|IBAND|[integer array]|not set}} Description: {{TAG|IBAND}} sets a list of bands that contribute to calculating the partial charge density. ---- {{TAG|IBAND}} selects a subset of bands for which the partial charge density is calculated when {{TAG|LPARD}} = .TRUE.. Partial charge densities are written to the {{FILE|PARCHG}} file, or one of its variants, depending on the setting of {{TAG|LSEPB}} and {{TAG|LSEPK}}. {{NB|mind|Setting {{TAG|IBAND}} will automatically...")
- 06:48, 1 February 2024 Huebsch talk contribs created page Dielectric properties (Redirected page to Category:Dielectric properties) Tag: New redirect
- 16:03, 31 January 2024 Ftran talk contribs created page Construction:METAGGA (Created page with "{{TAGDEF|METAGGA|SCAN {{!}} RTPSS {{!}} MBJ {{!}} LIBXC {{!}} ...}} Default: {{TAG|GGA}}=PE is used if {{TAG|GGA}} and {{TAG|METAGGA}} are both not specified. Description: selects a meta-GGA functional. {{NB|mind| *If you select a meta-GGA functional, make sure that you use POTCAR files that are suited for meta-GGA functionals. *Depending on the meta-GGA that is chosen, it may be recommended to use a Available PAW pote...")
- 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")
- 11:02, 31 January 2024 Wolloch talk contribs created page Construction:NBMOD (Created page with "{{TAGDEF|NBMOD|-3 {{!}} -2 {{!}} -1 {{!}} 0 {{!}} [positive integer]}} {{DEF|MYTAG|n| if {{TAG|IBAND}} is set and contains n values |-2| if {{TAG|EINT}} is set and {{TAG|IBAND}} is not set |-1| if neither {{TAG|EINT}} nor {{TAG|IBAND}} are set}} Description: {{TAG|NBMOD}} controls how bands are selected when computing partial charge densities. ---- {{TAG|NBMOD}} is used in conjunction with other tags to define the selection of partial charge densities. * {{TAG|NBMO...")
- 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...")
- 16:30, 30 January 2024 Wolloch talk contribs created page Construction:EINT (Created page with "{{TAGDEF|EINT| [real] [real]| not set}} Description: {{TAG|EINT}} sets the energy interval for the calculation of the partial charge density in eV. Only bands within the energy interval {{TAG|EINT}} contribute to the partial charge density. {{NB| mind | The energies set in {{TAG|EINT}} are interpreted as total energies if {{TAGO|NBMOD|-2}}, but as relative to the Fermi energy <math>\epsilon_f</math> if {{TAGO|NBMOD|-3}}.}} ---- *{{TAG|EINT}}= [real1] [real2]: :If two v...")
- 13:32, 30 January 2024 Ftran talk contribs created page Construction:Nonlocal vdW-DF functionals (Created page with "The vdW-DF method originally proposed by Dion ''et al.''{{cite|dion:prl:2004}} consists of a semilocal exchange-correlation functional that is augmented with a nonlocal correlation functional <math>E_{\text{c,disp}}</math> that approximately accounts for dispersion interactions. In VASP, the nonlocal functional is implemented using the algorithm of Román-Pérez and Soler{{cite|romanperez:prl:09}} that is based on FFTs and the convolution theorem to calculate efficiently...")
- 10:18, 30 January 2024 Ftran talk contribs created page Construction:PARAM2 (Created page with "{{TAGDEF|PARAM2|[real]|1.0}} Description: The {{TAG|PARAM2}} tag determines the value corresponding to either <math>\kappa</math> in the exchange GGA optB86b{{cite|klimes:prb:2011}}/B86R{{cite|hamada:prb:2014}} ({{TAG|GGA}}=MK) or <math>\mu</math> in the exchange GGA optB88{{cite|klimes:jpcm:2010}} ({{TAG|GGA}}=BO). ---- Note that {{TAG|PARAM2}} should be set to 1.0 (the default) for the nonlocal optB86b-vdW functional, to 0.711357 for the nonlocal rev-vdW-DF2 functiona...")
- 10:05, 30 January 2024 Ftran talk contribs created page Construction:PARAM1 (Created page with "{{TAGDEF|PARAM1|[real]|0.1234}} Description: The {{TAG|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG|GGA}} functional that is chosen: *<math>\mu</math> in the exchange GGA optB86b{{cite|klimes:prb:2011}}, B86R{{cite|hamada:prb:2014}}, and DF3-opt2{{cite|chakraborty:jctc:2020}}, which have the same analytical form and correspond to {{TAG|GGA}}=MK. {{TAG|PARAM1}} should in principle be set to 0.1234 for the nonlocal optB86b...")
- 21:03, 29 January 2024 Ftran talk contribs created page Construction:GAMMA VDW (Created page with "{{DISPLAYTITLE:GAMMA_VDW}} {{TAGDEF|GAMMA_VDW|[real]}} {{DEF|GAMMA_VDW|1.12|for {{TAG|IVDW_NL}}{{=}}3 or |1.29|for {{TAG|IVDW_NL}}{{=}}4}} Description: The tag {{TAG|ALPHA_VDW}} allows to specify the value of the parameter <math>\alpha</math> in the kernel of the nonlocal vdW-DF3-opt1 or vdW-DF3-opt2 correlation functional.{{cite|chakraborty:jctc:2020}} ---- == Related tags and articles == {{TAG|ALPHA_VDW}}, {{TAG|Nonlocal vdW-DF functionals}} {{sc|GAMMA_VDW|Examples|...")
- 20:36, 29 January 2024 Ftran talk contribs created page Construction:ALPHA VDW (Created page with "{{DISPLAYTITLE:ALPHA_VDW}} {{TAGDEF|ALPHA_VDW|[real]}} {{DEF|ALPHA_VDW|-1|for {{TAG|NSW}}{{=}}−1 or 0|0|else}}")
- 19:29, 29 January 2024 Ftran talk contribs created page Construction:XC C (Created page with "{{DISPLAYTITLE:XC_C}} {{TAGDEF|XC_C|[real] | 1.0}} Description: {{TAG|XC_C}} allows to specify the factors that multiply the functionals specified with the {{TAG|XC}}. ---- For many of the functionals implemented in the library of exchange-correlation functionals Libxc{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}} it is possible to modify the parameters if one does not want to use the default values. If a functional from Libxc has parameters that can b...")
- 15:10, 29 January 2024 Tal talk contribs created page Construction:Plot exciton wavefunction (Created page with "The exciton wavefunction can be written as <math>\psi_\lambda\left(r_e,r_h\right)=\sum_{vc} A_{vc}^\lambda \psi_v(r_h)\psi_c^*(r_e)</math> and depends on coordinates of a hole as well as an electron, thus two coordinates. In order to represent this function in 3D space we need to fix either the position of the electron $\psi_\lambda(r^*_e,r_h)$ or that of the hole $\psi_\lambda(r_e,r^*_h)$ File:HBN exciton.png|500px|thumb|Charge density of the first bright exciton...")
- 15:01, 29 January 2024 Tal talk contribs created page File:HBN exciton.png (Charge-density of the first bright exciton in hBN.)
- 15:01, 29 January 2024 Tal talk contribs uploaded File:HBN exciton.png (Charge-density of the first bright exciton in hBN.)
- 14:58, 29 January 2024 Ftran talk contribs created page Construction:XC (Created page with "{{TAGDEF|XC|PE | exchange-correlation functional in accordance with the {{FILE|POTCAR}} file}} Description: {{TAG|XC}} specifies a LDA, GGA exchange-correlation functional. ---- This tag was added to perform GGA calculations with pseudopotentials generated with conventional LDA reference configurations. {{NB| important| VASP recalculates the exchange-correlation energy inside the PAW sphere and corrects the atomic energies given by the {{FILE|POTCAR}} file. For this to...")
- 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))
- 10:51, 19 January 2024 Tbucko talk contribs created page LTSSURF (Created page with "{{TAGDEF|LTSSURF|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: if {{TAGDEF|LTSSURF}} set to .TRUE., the standard parametrization of the Tkatchenko-Scheffler method is replaced by the one designed to enable reliable modeling of structure and stability for a broad class of organic molecules adsorbed on metal surfaces is activated<ref>[https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.035118 V. G. Ruiz, W. Liu, and A. Tkatchenko, Phys. Rev. B 93, 035118 (2016).]</ref...")
- 14:45, 10 January 2024 Karsai talk contribs created page Construction:ML NRANK SPARSDES (Created page with "{{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). ---- This tag usually should not be changed by the user! For details on the theory of angular descriptor sparsification see Machine learning force field: Theory#Sparsification of angular descriptors|her...")
- 14:43, 10 January 2024 Karsai talk contribs created page Construction:ML RDES SPARSDES (Created page with "{{DISPLAYTITLE:ML_RDES_SPARSDES}} {{TAGDEF|ML_RDES_SPARSDES|[real]|0.5}} Description: Sets the ratio of descriptors kept during angular-descriptor sparsification. ---- During angular-descriptor sparsification ({{TAG|ML_LSPARSDES}}=T), insignificant angular descriptors are removed based on a leverage scoring. The percentage of angular descriptors that are kept is determined by the value of {{...")
- 12:30, 10 January 2024 Karsai talk contribs created page Construction:ML LSPARSDES (Created page with "{{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 6.5.0.}} ---- To use the sparsification of angular descriptors set the following tags: *{{TAG|ML_LSPARSDES}}=''.TRUE.''. *The ratio of the selected de...")
- 11:40, 8 January 2024 Karsai talk contribs created page Construction:ML DESC TYPE (Created page with "{{DISPLAYTITLE:ML_DESC_TYPE}} {{TAGDEF|ML_DESC_TYPE|[integer]|1}} Description: This tag selects the descriptor type used in machine learning force fields. ---- This tag is only available for {{TAG|ML_MODE}}='refit' and {{TAG|ML_MODE}}='run'. == Related tags and articles == {{TAG|ML_LMLFF}}, {{TAG|ML_MODE}}, {{TAG|ML_LSPARSDES}}, {{TAG|ML_RDES_SPARSDES}} {{sc|ML_IALGO_LINREG|Examples|Examples that use this tag}} ---- Category:INCAR tagCategory:Machine-learned fo...")
- 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...")
- 16:03, 30 November 2023 Tbucko talk contribs created page File:IrcExample1.png (an IRC profile generated in a practical example)
- 16:03, 30 November 2023 Tbucko talk contribs uploaded File:IrcExample1.png (an IRC profile generated in a practical example)
- 15:39, 30 November 2023 Tbucko talk contribs created page File:GenerateMLFF.zip
- 15:39, 30 November 2023 Tbucko talk contribs uploaded File:GenerateMLFF.zip
- 08:02, 29 November 2023 Ces talk contribs created page File:New wiki logo scaled.png (This is a test upload after the update to MW 1.40)
- 08:02, 29 November 2023 Ces talk contribs uploaded File:New wiki logo scaled.png (This is a test upload after the update to MW 1.40)
- 10:17, 16 November 2023 Vaspmaster talk contribs created page Talk:ISMEAR (Created page with "* {{TAG|ISMEAR}} = -15 needs to be documented")
- 09:10, 14 November 2023 Huebsch talk contribs created page Symmetry (Redirected page to Category:Symmetry) Tag: New redirect
- 17:31, 13 November 2023 Vaspmaster talk contribs uploaded a new version of File:SCC.png
- 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
- 10:31, 6 November 2023 Tbucko talk contribs created page IRC VNORM0 (Created page with "{{DISPLAYTITLE:IRC_VNORM0}} {{TAGDEF|IRC_VNORM0|real | 0.002}} Description: in the damped velocity Verlet algorithm for the {{TAG|IRC calculations}}, the damping is realized...")
- 10:20, 6 November 2023 Tbucko talk contribs created page IRC MAXSTEP (Created page with "{{DISPLAYTITLE:IRC_MAXSTEP}} {{TAGDEF|IRC_MAXSTEP|real | 3.000}} Description: {{TAG|IRC_MAXSTEP}} defines the smallest allowed size of step (in fs) used in the {{TAG|IRC calc...")
- 10:19, 6 November 2023 Tbucko talk contribs created page IRC MINSTEP (Created page with "{{DISPLAYTITLE:IRC_MINSTEP}} {{TAGDEF|IRC_MINSTEP|real | 0.0250}} Description: {{TAG|IRC_MINSTEP}} defines the smallest allowed size of step used in the {{TAG|IRC calculation...")
- 10:16, 6 November 2023 Tbucko talk contribs created page IRC DELTA0 (Created page with "{{DISPLAYTITLE:IRC_DELTA0}} {{TAGDEF|IRC_STOP|real | 0.0015}} Description: {{TAG|IRC_DELTA0}} defines the tolerance factor <math>\Delta_0</math> in Ã… used in the {{TAG...")
- 10:13, 6 November 2023 Tbucko talk contribs created page IRC STOP (Created page with "{{DISPLAYTITLE:IRC_STOP}} {{TAGDEF|IRC_STOP|integer | 20}} Description: {{TAG|IRC_STOP}} defines the number of steps taken in the {{TAG|IRC calculations}} in which the energy...") Tag: Visual edit: Switched
- 10:02, 6 November 2023 Tbucko talk contribs created page IRC DIRECTION (Created page with "{{DISPLAYTITLE:IRC_DIRECTION}} {{TAGDEF|IRC_DIRECTION|-1 {{!}} 1 {{!}} | 1}} Description: {{TAG|TI_LAMBDA}} defines the coupling parameter <math>\lambda</math> used in :Cat...") Tag: Visual edit: Switched
- 11:01, 2 November 2023 Tbucko talk contribs created page HESSEMAT (Created page with "{{FILE|HESSEMAT}}) defines the Hesse matrix in Cartesian coordinates for the use in :Category:Thermodynamic integration with harmonic reference|Thermodynamic integration wi...") Tag: Visual edit: Switched
- 08:45, 2 November 2023 Tbucko talk contribs created page TI LAMBDA (Created page with "{{DISPLAYTITLE:TI_LAMBDA}} {{TAGDEF|TI_LAMBDA|real | 0.0}} Description: {{TAG|TI_LAMBDA}} defines the coupling parameter <math>\lambda</math> used in :Category:Thermodynam...")
- 07:31, 1 November 2023 Tbucko talk contribs created page Category:Thermodynamic integration with harmonic reference (Created page with "The Helmholtz free energy (<math>A</math>) of a fully interacting system (1) can be expressed in terms of that of harmonic system (0) as follows :<math> A_{1} = A_{0} + \Delt...")
- 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))
- 15:38, 31 October 2023 Tbucko talk contribs created page FML ACTIVE (Created page with "{{DISPLAYTITLE:FML_ACTIVE}} {{TAGDEF|FML_ACTIVE|logical (aray)}} Description: {{TAG|FML_ACTIVE}} specifies whether or not (.TRUE. or .FALSE., respectively) an atomic types a...")
- 15:32, 31 October 2023 Tbucko talk contribs created page FML PERIOD (Created page with "{{DISPLAYTITLE:FML_PERIOD}} {{TAGDEF|FML_PERIOD|integer | 10}} Description: {{TAG|FML_PERIOD}} defines the number of time steps between two swapping events == Related tags...")
- 15:23, 31 October 2023 Tbucko talk contribs created page FML SWAPNUM (Created page with "{{DISPLAYTITLE:FML_SWAPNUM}} {{TAGDEF|FML_SWAPNUM|integer | 1}} Description: {{TAG|FML_SWAPNUM}} defines the number pairs of particles exchanged in a single swapping event of...")
- 15:10, 31 October 2023 Tbucko talk contribs created page FML SNUMBER (Created page with "{{DISPLAYTITLE:FML_SNUMBER}} {{TAGDEF|FML_SNUMBER|integer {{!}} | 10}} Description: {{TAG|FML_SNUMBER}} defines the index of the lattice vector <math>a_i</math> along which t...")
- 15:05, 31 October 2023 Tbucko talk contribs created page FML DIRECTION (Created page with "{{DISPLAYTITLE:FML_DIRECTION}} {{TAGDEF|VDW_RADIUS|1 {{!}} 2{{!}} 3{{!}}}} Description: {{TAG|FML_RADIUS}} defines the")
- 14:31, 30 October 2023 Tbucko talk contribs created page Müller-Plathe method (Created page with "The thermal conductivity $\lambda$ is defined by equation $J = \lambda \nabla T$")
- 12:30, 30 October 2023 Huebsch talk contribs moved page LDISENTANGLE to LDISENTANGLED without leaving a redirect
- 09:04, 26 October 2023 Tal talk contribs moved page Plot BSE fatband to Plot BSE fatbands
- 09:04, 26 October 2023 Tal talk contribs moved page Plotting the BSE fatband structure to Plot BSE fatband
- 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
- 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))
- 15:56, 20 October 2023 Vaspmaster talk contribs created page Talk:Self-consistency cycle (Created page with "* Explain why we turn to iterative matrix diagonalization instead of simply diagonalizing the Hamiltonian in the plane-wave basis.")
- 14:53, 20 October 2023 Miranda.henrique talk contribs created page Category:HDF5 support (Created page with "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 stor...")
- 11:59, 20 October 2023 Tal talk contribs moved page Construction:BSEPREC to BSEPREC
- 11:59, 20 October 2023 Tal talk contribs moved page Construction:IBSE to IBSE
- 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")
- 10:41, 20 October 2023 Tal talk contribs created page Construction:IBSE (Created page with "{{TAGDEF|IBSE|[integer]}} {{DEF|IBSE| 0 | }} Description: {{TAG|IBSE}} can be used to select the algorithm for solving the Bethe-Salpeter or Casida equation. ---- The follow...")
- 10:39, 20 October 2023 Huebsch talk contribs moved page Difficult to converge systems to Troubleshooting electronic convergence
- 10:33, 20 October 2023 Vaspmaster talk contribs created page Talk:RMM-DIIS (Created page with "There are a few things that remain to be done: * Describe the parallelization strategy (NSIM). * Discuss the things that may go wrong, e.g. "losing" a state. * Mention that a...")
- 10:30, 20 October 2023 Huebsch talk contribs moved page Construction:LSINGLES to LSINGLES without leaving a redirect
- 10:24, 20 October 2023 Vaspmaster talk contribs deleted page Construction:RMM-DIIS (content has been moved into the main namespace)
- 10:22, 20 October 2023 Schlipf talk contribs moved page Improved Dimer Method to Improved dimer method
- 10:20, 20 October 2023 Huebsch talk contribs moved page Computing the Workfunction to Computing the work function
- 09:56, 20 October 2023 Schlipf talk contribs moved page Construction:Command line arguments to Command-line arguments
- 09:49, 20 October 2023 Schlipf talk contribs moved page Category:Transition States to Category:Transition states
- 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
- 09:18, 20 October 2023 Svijay talk contribs moved page Computing the workfunction to Computing the Workfunction
- 09:17, 20 October 2023 Svijay talk contribs moved page Construction:Computing the workfunction to Computing the workfunction
- 09:02, 20 October 2023 Vaspmaster talk contribs created page Construction:RMM-DIIS (Created page with "The implementation of the Residual Minimization Method with Direct Inversion in the Iterative Subspace (RMM-DIIS) in {{VASP}}{{cite|kresse:cms:1996}}{{cite|kresse:prb:96}} is...")
- 08:50, 20 October 2023 Tal talk contribs created page Construction:BSEPREC (Created page with "{{TAGDEF|BSEPREC|Low {{!}} Medium {{!}} High {{!}} Accurate | Medium}} Description: {{TAG|BSEPREC}} determines the precision for the time-evolution calculation in BSE and T...")
- 08:38, 20 October 2023 Schlipf talk contribs moved page Category:Elastic band method to Nudged elastic bands
- 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))
- 03:32, 20 October 2023 Svijay talk contribs moved page Talk:Monopole Dipole and Quadrupole corrections to Talk:Monopole Dipole and Quadrupole Corrections
- 03:32, 20 October 2023 Svijay talk contribs moved page Monopole Dipole and Quadrupole corrections to Monopole Dipole and Quadrupole Corrections
- 19:24, 19 October 2023 Vaspmaster talk contribs created page Talk:Blocked-Davidson algorithm (Created page with "Add information in the INCAR tags that control the behaviour of the blocked-Davidson algorithm: * block size (NSIM?) * maximum depth and other break-off criteria (NRMM, DEPER...")
- 19:14, 19 October 2023 Vaspmaster talk contribs moved page Construction:Blocked-Davidson algorithm to Blocked-Davidson algorithm without leaving a redirect
- 17:56, 19 October 2023 Vaspmaster talk contribs created page Construction:Blocked-Davidson algorithm (Created page with "The workflow of the blocked-Davidson iterative matrix diagonalization scheme implemented in {{VASP}} is as follows: * Take a subset (block) of <math>n_1</math> orbitals out...")
- 15:18, 19 October 2023 Vaspmaster talk contribs deleted page Self-Consistency Cycle (Replaced)
- 15:17, 19 October 2023 Vaspmaster talk contribs moved page Construction:Self-consistency cycle to Self-consistency cycle without leaving a redirect
- 14:28, 19 October 2023 Vaspmaster talk contribs created page File:SCC.png
- 14:28, 19 October 2023 Vaspmaster talk contribs uploaded File:SCC.png
- 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 moved page Construction:Lists of pseudopotentials to Construction:Available pseudopotentials over redirect
- 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")
- 13:17, 19 October 2023 Svijay talk contribs moved page Construction:Electrostatics to Category:Electrostatics
- 12:46, 19 October 2023 Wolloch talk contribs created page Pseudopotentials (Redirected page to Category:Pseudopotentials) Tag: New redirect
- 12:36, 19 October 2023 Vaspmaster talk contribs moved page Construction:Self-Consistency Cycle to Construction:Self-consistency cycle without leaving a redirect
- 12:27, 19 October 2023 Vaspmaster talk contribs moved page Construction:Direct optimisation of the orbitals to Direct optimization of the orbitals without leaving a redirect
- 09:54, 19 October 2023 Huebsch talk contribs moved page Construction:Welcome to Welcome without leaving a redirect
- 08:23, 19 October 2023 Wolloch talk contribs created page Construction:Theory:Pseudopotential basics (Created page with "The purpose of pseudopotentials is to reproduce the single-electron orbitals and eigenvalues of the full potential for the valence electrons above a certain radius <math>r_{c}...")
- 07:50, 19 October 2023 Wolloch talk contribs created page Construction:Available PAW PBE.52 original UniVie release potentials for occupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H || 1 || <math>1s^{1}</math>...")
- 07:40, 19 October 2023 Miranda.henrique talk contribs created page Construction:Potcar.h5 (Created page with "{{DISPLAYTITLE:potcar.h5}} Also as of VASP 6.2.0, it is possible to have all the POTCARs distributed with VASP loaded from a single HDF5 file called {{FILE|potcar.h5}}. To spe...")
- 14:10, 18 October 2023 Svijay talk contribs moved page Electrostatics to Construction:Electrostatics
- 13:59, 18 October 2023 Wolloch talk contribs moved page Construction:Construction:Recommended PAW potentials for calculations of mainly occupied states to Construction:Recommended PAW potentials for calculations involving unoccupied states over redirect
- 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")
- 13:51, 18 October 2023 Wolloch talk contribs moved page Construction:Construction:Recommended PAW potentials for calculations of mainly occupied states to Construction:Construction:Recommended PAW potentials for calculations involving unoccupied states
- 13:50, 18 October 2023 Wolloch talk contribs moved page Construction:Construction:Recommended PAW potentials for calculations of mainly occupied states to Construction:Recommended PAW potentials for calculations of mainly occupied states
- 13:39, 18 October 2023 Wolloch talk contribs moved page Construction:Recommended PAW potentials for calculations involving unoccupied states to Construction:Construction:Recommended PAW potentials for calculations of mainly occupied states
- 13:37, 18 October 2023 Wolloch talk contribs created page Construction:Recommended PAW potentials for calculations involving unoccupied states (Created page with "The table below highlights recommended PAW potentials in '''bold'''. These potentials are not ideal for calculations involving a large number of excited states as needed e.g....")
- 13:26, 18 October 2023 Wolloch talk contribs created page Construction:Choosing pseudopotentials (Created page with "For many elements several pseudopotential choices exist. The usual tradeoff between computational cost and accuracy and transferability applies. The choice of Construction:P...")
- 13:11, 18 October 2023 Wolloch talk contribs moved page Construction:Available pseudopotentials to Construction:Lists of pseudopotentials
- 13:11, 18 October 2023 Svijay talk contribs created page Electrostatics (Created page with "== How to == Practical guide to electrostatic corrections implemented in VASP * Monopole, Dipole and Quadrupole corrections * [...")
- 12:18, 18 October 2023 Ftran talk contribs moved page Construction:LRHFCALC to LRHFCALC
- 11:56, 18 October 2023 Wolloch talk contribs created page Construction:Available USPP LDA potentials for occupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! ENAMX [eV] |- | H.75 || 0.75 || 200.0 |- | H1.25 || 1.2...")
- 11:56, 18 October 2023 Wolloch talk contribs created page Construction:Available USPP PW91 potentials for occupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! ENAMX [eV] |- | H_200eV || 1 || 200.0 |- | H_soft || 1...")
- 11:55, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW PW91 (2006) potentials for occupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! ENAMX [eV] |- | H || 1 || 250.0 |- | H.5 || 0.5 || 250....")
- 11:54, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW LDA (2010) potentials for unoccupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! ENAMX [eV] |- | H_GW || 1 || 400.725 |- | H_h_GW || 1 |...")
- 11:50, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW LDA (2010) potentials for occupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! ENAMX [eV] |- | Free || 0 || 250.0 |- | H || 1 || 250.0...")
- 11:49, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW PBE (2010) potentials for occupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! ENAMX [eV] |- | H || 1 || 250.0 |- | H.5 || 0.5 || 250....")
- 11:47, 18 October 2023 Wolloch talk contribs moved page Construction:Available PAW PBE potentials for unoccupied states calculations to Construction:Available PAW PBE (2010) potentials for unoccupied states calculations
- 11:46, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW PBE potentials for unoccupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! ENAMX [eV] |- | C_GW || 4 || 413.992 |- | N_s_GW || 5 |...")
- 11:42, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW LDA.52 orig UniVie release potentials for unoccupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H_GW || 1 || <math>1s^{1}</ma...")
- 11:41, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW PBE.52 orig UniVie release potentials for unoccupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H_GW || 1 || <math>1s^{1}</ma...")
- 11:39, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW LDA.54 orig UniVie release potentials for unoccupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H_GW || 1 || <math>1s^{1}</ma...")
- 11:38, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW LDA.54 original UniVie release potentials for occupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H || 1 || <math>1s^{1}</math>...")
- 11:37, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW PBE.54 orig UniVie release potentials for unoccupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H_GW || 1 || <math>1s^{1}</ma...")
- 11:37, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW PBE.54 original UniVie release potentials for occupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H || 1 || <math>1s^{1}</math>...")
- 11:35, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW LDA.52 potentials for unoccupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H_GW || 1 || <math>1s^{1}</ma...")
- 11:34, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW LDA.52 potentials for occupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H || 1 || <math>1s^{1}</math>...")
- 11:29, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW PBE.52 potentials for unoccupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H_GW || 1 || <math>1s^{1}</ma...")
- 11:29, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW PBE.52 potentials for occupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H || 1 || <math>1s^{1}</math>...")
- 11:28, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW LDA.54 potentials for unoccupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H_GW || 1 || <math>1s^{1}</ma...")
- 11:27, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW LDA.54 potentials for occupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H || 1 || <math>1s^{1}</math>...")
- 11:26, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW PBE.54 potentials for unoccupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H_GW || 1 || <math>1s^{1}</ma...")
- 11:26, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW PBE.54 potentials for occupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H || 1 || <math>1s^{1}</math>...")
- 11:24, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW LDA.64 potentials for unoccupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H_GW || 1 || <math>1s^{1}</ma...")
- 11:21, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW PBE.64 potentials for unoccupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H_GW || 1 || <math>1s^{1}</ma...")
- 11:09, 18 October 2023 Schlipf talk contribs created page Construction:Nudged elastic bands (Created page with "The nudged elastic band (NEB) method[1][2] is a technique used to calculate energy barriers in VASP. When employing this method, the SPRING parameter is set to a negative valu...")
- 11:01, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW LDA.64 potentials for occupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H || 1 || <math>1s^{1.0}<...")
- 10:41, 18 October 2023 Wolloch talk contribs created page Construction:Available PAW PBE.64 potentials for occupied states calculations (Created page with " {| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H || 1 || <math>1s^{1.0}</m...")
- 10:40, 18 October 2023 Schlipf talk contribs created page Construction:IMAGES (Created page with "{{TAGDEF|IMAGES|[integer]|0}} Description: {{TAG|IMAGES}} defines how many instances of VASP are started. These instances execute VASP calculations in separate directories 01...")
- 10:23, 18 October 2023 Wolloch talk contribs moved page Construction:Available PAW potentials to Construction:Available pseudopotentials
- 10:10, 18 October 2023 Singraber talk contribs created page Template:TAGO (Created page with "{{#if: {{{2|}}} | <code>[[{{{1}}}]] = {{{2|}}}</code> | [[{{{1}}}]] }}<noinclude> == Purpose == Prints a link to an {{FILE|INCAR}} tag, optionally as <code>TAG = value</code...")
- 10:08, 18 October 2023 Singraber talk contribs created page Construction:Template:TAGO (Created page with "{{#if: {{{2|}}} | <code>[[{{{1}}}]] = {{{2|}}}</code> | [[{{{1}}}]] }}<noinclude> == Purpose == Prints a link to an {{FILE|INCAR}} tag, optionally as <code>TAG = value</code...")
- 09:46, 18 October 2023 Svijay talk contribs created page File:Nelect charged systems.png (Results from example calculations illustrating the change in energy as the cell dimension is changed with setting the NELECT tag.)
- 09:46, 18 October 2023 Svijay talk contribs uploaded File:Nelect charged systems.png (Results from example calculations illustrating the change in energy as the cell dimension is changed with setting the NELECT tag.)
- 09:30, 18 October 2023 Schlipf talk contribs created page Construction:Command line arguments (Created page with "== --cpp-options / -c == == --dry-run / -n == == --link-line / -l == == --version / -v ==")
- 07:57, 18 October 2023 Svijay talk contribs moved page Construction:Computing-the-workfunction to Construction:Computing the workfunction
- 07:55, 18 October 2023 Svijay talk contribs created page Construction:Category:Electrostatics (Created page with "TODO")
- 19:38, 17 October 2023 Vaspmaster talk contribs created page Construction:Self-Consistency Cycle (Created page with "The following section discusses the minimization algorithms implemented in VASP. We generally have one outer loop in which the charge density is optimized, and one inner loop...")
- 19:36, 17 October 2023 Vaspmaster talk contribs created page Construction:Direct optimisation of the orbitals (Created blank page)
- 18:10, 17 October 2023 Vaspmaster talk contribs moved page Talk:Algorithms used in VASP to calculate the electronic groundstate to Talk:Self-Consistency Cycle without leaving a redirect
- 18:10, 17 October 2023 Vaspmaster talk contribs moved page Algorithms used in VASP to calculate the electronic groundstate to Self-Consistency Cycle without leaving a redirect
- 15:27, 17 October 2023 Jona talk contribs created page Construction:Category:Forces (Created page with "Tags and articles that deal with forces in VASP, e.g., the Hellmann-Feynman forces and machine-learned force fields. ---- The_...")
- 14:17, 17 October 2023 Wolloch talk contribs created page Construction:Prepare a POTCAR (Created page with "The {{FILE|POTCAR}} is a VASP input file which holds the pseudopotentials and needs to be present in the execution directory for VASP to run. ==Step-by-step instructions== '...")
- 14:11, 17 October 2023 Tal talk contribs moved page Construction:Time-dependent density functional theory calculations to Construction:Time-dependent density-functional theory calculations
- 14:10, 17 October 2023 Tal talk contribs created page Construction:Time-dependent density functional theory calculations (Created page with "VASP offers a powerful module for performing time-dependent density functional theory (TDDFT) or time-dependent Hartree-Fock (TDHF) calculations in the Casida formulation {{ci...")
- 14:08, 17 October 2023 Svijay talk contribs created page File:Workfunction potentials.png (Schematic that illustrates the potentials as they vary along the surface normal for a calculation where the workfunction is to be determined.)
- 14:08, 17 October 2023 Svijay talk contribs uploaded File:Workfunction potentials.png (Schematic that illustrates the potentials as they vary along the surface normal for a calculation where the workfunction is to be determined.)
- 13:39, 17 October 2023 Svijay talk contribs created page Construction:Computing-the-workfunction (Created page with "The workfunction is defined as the work needed to move an electron from a surface to a point in vacuum sufficiently far away from this surface. It is a central quantity in sur...")
- 12:39, 17 October 2023 Miranda.henrique talk contribs created page Vaspin.h5 (Created page with "{{DISPLAYTITLE:vaspin.h5}} This file can be used to replace the typical {{FILE|INCAR}}, {{FILE|POSCAR}}, {{FILE|POTCAR}}, and {{FILE|KPOINTS}} files using a single HDF5 file....")
- 12:31, 17 October 2023 Miranda.henrique talk contribs created page Vaspout.h5 (Created page with "{{DISPLAYTITLE:vaspout.h5}} The {{FILE|vaspout.h5}} file is a hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file...")
- 11:54, 17 October 2023 Ftran talk contribs created page Construction:LRHFCALC (Created page with "{{TAGDEF|LHFCALC|.TRUE. {{!}} .FALSE. |.FALSE.}} Description: {{TAG|LHFCALC}} specifies whether a Hartree-Fock/DFT hybrid functional type calculation is performed. ---- If on...")
- 11:44, 17 October 2023 Schlipf talk contribs created page File:Bandgap.png (Illustrates how the relative position of two bands changes a system from a semiconductor to a metal.)
- 11:44, 17 October 2023 Schlipf talk contribs uploaded File:Bandgap.png (Illustrates how the relative position of two bands changes a system from a semiconductor to a metal.)
- 11:39, 17 October 2023 Schlipf talk contribs created page File:Bandgap.pdf (Illustrates how the relative position of two bands changes a system from a semiconductor to a metal.)
- 11:39, 17 October 2023 Schlipf talk contribs uploaded File:Bandgap.pdf (Illustrates how the relative position of two bands changes a system from a semiconductor to a metal.)
- 11:34, 17 October 2023 Schlipf talk contribs created page Construction:BANDGAP (Created page with "{{TAGDEF|BANDGAP|COMPACT {{!}} WEIGHT {{!}} KPOINT|COMPACT}} Description: {{TAG|BANDGAP}} determines the verbosity of the output for reporting the bandgap to the OUTCAR file....")
- 11:34, 17 October 2023 User account Svijay talk contribs was created by Vaspmaster talk contribs
- 08:59, 17 October 2023 Wolloch talk contribs moved page Construction:List of all GW/RPA-PAW potentials to Construction:List of all GW-PAW potentials
- 08:58, 17 October 2023 Miranda.henrique talk contribs created page Vaspwave.h5 (Created page with "The {{FILE|vapwave.h5}} file is the hdf5 counterpart of the {{FILE|WAVECAR}} and {{FILE|CHGCAR}} files. This file contains the orbitals in case {{TAG|LWAVEH5}}=.TRUE. is set i...")
- 08:58, 17 October 2023 Wolloch talk contribs created page Construction:List of all GW/RPA-PAW potentials (Created page with "This list contains all PAW potentials optimized for correlated electron calculations. {| class="wikitable sortable" |- ! Potential...")
- 08:46, 17 October 2023 Wolloch talk contribs created page Construction:List of all DFT-PAW potentials (Created page with "The following list contains all DFT-PAW pseudopotentials except hydrogen like potentials with fractional valence. {| clas...")
- 16:33, 16 October 2023 Tal talk contribs moved page Construction:Plotting the BSE fatband structure to Plotting the BSE fatband structure
- 16:26, 16 October 2023 Tal talk contribs created page Construction:Category:Time-dependent density functional theory (Created page with "The formalism of the Bethe-Salpeter equation (BSE) allows for calculating the polarizability with the electron-hole interaction and constitutes the state of the art for calcul...")
- 13:20, 16 October 2023 Wolloch talk contribs created page Construction:Available PAW potentials (Created page with "Projector augmented wave (PAW) potentials are available for all elements in the periodic table from the VASP Portal. These are pseudopotentials for the PAW method and are stor...")
- 15:09, 13 October 2023 Wolloch talk contribs created page Construction:POTCAR (Created page with "The {{FILE|POTCAR}} file is a mandatory VASP input file. It contains the pseudopotential for each atomic species used in the calculation. {{NB| important | The {{FILE|POTCAR}}...")
- 10:44, 13 October 2023 Huebsch talk contribs created page Construction:Welcome (Created page with "Let us take a tour through the resources that are available to you as a VASP user! == Become a VASP user == The standard way to become a VASP user is that the head of your r...")
- 07:24, 13 October 2023 Ftran talk contribs created page Construction:PREC (Created page with "{{TAGDEF|PREC|Low {{!}} Medium {{!}} High {{!}} Normal {{!}} Single {{!}} Accurate}} {{DEF|PREC|Medium|for VASP.4.X|Normal|for VASP.5.X}} Description: {{TAG|PREC}} specifies...")
- 14:19, 12 October 2023 Pmelo talk contribs created page Construction:Category:Dielectric Functions (Created page with "The dielectric function <math>\epsilon(\mathbf q,\omega)</math> descrives the electric response of a system when perturbed by an external electric field. Depending on the ori...")
- 10:30, 12 October 2023 Wolloch talk contribs created page File:Sketch Pseudopotentials.png (A Sketch taken from Wikipedia (https://de.wikipedia.org/wiki/Pseudopotential) which illustrates the basic concept of a pseudopotential.)
- 10:30, 12 October 2023 Wolloch talk contribs uploaded File:Sketch Pseudopotentials.png (A Sketch taken from Wikipedia (https://de.wikipedia.org/wiki/Pseudopotential) which illustrates the basic concept of a pseudopotential.)
- 09:10, 12 October 2023 Wolloch talk contribs moved page Construction:Pseudo potentials to Construction:Category:Pseudopotentials (I think that pseudopotential is really the preferred spelling. On the Wiki both "pseudo potential" and "pseudopotential" are used, but the latter is much more common in literature)
- 08:55, 12 October 2023 Wolloch talk contribs moved page Category:Pseudo potentials to Construction:Pseudo potentials (Mistakes where made)
- 08:54, 12 October 2023 Wolloch talk contribs created page Category:Pseudo potentials (Created page with "Pseudo potentials, or sometimes effective potentials, are commonly used to speed up electronic structure calculations. The main idea is to separate the valence electrons from...")
- 07:53, 12 October 2023 Ftran talk contribs created page Construction:GGA COMPAT (Created page with "{{DISPLAYTITLE:GGA_COMPAT}} {{TAGDEF|GGA_COMPAT|.TRUE. {{!}} .FALSE. |.TRUE.}} Description: This flag restores the full lattice symmetry for gradient corrected functionals. -...")
- 11:58, 5 October 2023 Karsai talk contribs created page Construction:Category:Biased molecular dynamics (Created page with "== Theoretical background == The probability density for a geometric parameter ξ of the system driven by a Hamiltonian: :<math> H(q,p) = T(p) + V(q), \; </math> with ''T''...")
- 12:25, 4 October 2023 User account Pmelo talk contribs was created by Vaspmaster talk contribs
- 11:59, 4 October 2023 Huebsch talk contribs created page MD (Redirected page to Category:Molecular dynamics) Tag: New redirect
- 07:33, 3 October 2023 Huebsch talk contribs created page MLFF (Redirected page to Category:Machine-learned force fields) Tag: New redirect
- 09:44, 29 September 2023 Kaltakm talk contribs deleted page Contstruction:LSINGLES (content was: "{{TAGDEF|LSINGLES|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: calculate singles contribution to correlation energy using GW algorithms.{{cite|klimes:jcp:143}} ---- This tag can be used to calculate the singles contributions to the correlation energy that can be represented by following Feynman (time-ordered) diagrams:{{cite|kaltak:thesis2015}}{{cite|klimes:jcp:143}} File:S...", and the only contributor was "Kaltakm" (talk))
- 09:44, 29 September 2023 Kaltakm talk contribs created page Construction:LSINGLES (Created page with "{{TAGDEF|LSINGLES|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: calculate singles contribution to correlation energy using GW algorithms.{{cite|klimes:jcp:143}} ---- This tag c...")
- 06:44, 29 September 2023 Huebsch talk contribs moved page Matsubara Formalism to Matsubara formalism
- 09:46, 21 September 2023 Huebsch talk contribs created page File:Spinor-space-example-saxis.png
- 09:46, 21 September 2023 Huebsch talk contribs uploaded File:Spinor-space-example-saxis.png
- 09:28, 21 September 2023 Huebsch talk contribs created page File:Saxis-angles.png
- 09:28, 21 September 2023 Huebsch talk contribs uploaded File:Saxis-angles.png
- 07:24, 21 September 2023 Kaltakm talk contribs created page File:SinglesDiagrams.png (Feynman Diagrams of Singles contribution to the correlation energy.)
- 07:24, 21 September 2023 Kaltakm talk contribs uploaded File:SinglesDiagrams.png (Feynman Diagrams of Singles contribution to the correlation energy.)
- 12:31, 20 September 2023 Kaltakm talk contribs created page Contstruction:LSINGLES (Created page with "{{TAGDEF|LSINGLES|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: calculate singles contribution to correlation energy using GW algorithms.{{cite|klimes:jcp:143}} ---- This tag c...")
- 11:12, 20 September 2023 Kaltakm talk contribs created page Construction:Singles correlation energy (Created page with "== Singles correlation energy == ---- Category:Many-body perturbation theoryCategory:TheoryCategory:VASP6Category:Low-scaling GW and RPACategory:GW")
- 08:26, 10 September 2023 Tbucko talk contribs created page CSVR PERIOD (Created page with "{{DISPLAYTITLE:CSVR_PERIOD}} {{TAGDEF|CSVR_NCHAINS|[real]|40}} Description: Time scale of the CSVR thermostat in terms of the number of MD steps. ----...") Tag: Visual edit: Switched
- 07:55, 9 September 2023 Tbucko talk contribs created page CSVR thermostat (Created page with "One popular strategy to control temperature in NVT MD is to rescale atomic velocities at a certain predefined frequency by some factor in such a way that the total kinetic ene...")
- 10:34, 10 August 2023 Karsai talk contribs deleted page Construction:ISIF (content was: "{{TAGDEF|ISIF|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4 {{!}} 5 {{!}} 6 {{!}} 7}} {{DEF|ISIF|0|for {{TAG|IBRION}}{{=}}0 (molecular dynamics) or {{TAG|LHFCALC}}{{=}}.TRUE.|2|else}} Description: {{TAG|ISIF}} determines whether the stress tensor is calculated and which principal degrees-of-freedom are allowed to change in relaxation and molecular dynamics runs. ---- {{TAG|ISIF}} determines whet...", and the only contributor was "Jona" (talk))
- 09:35, 10 August 2023 Jona talk contribs created page Construction:ISIF (Created page with "{{TAGDEF|ISIF|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4 {{!}} 5 {{!}} 6 {{!}} 7}} {{DEF|ISIF|0|for {{TAG|IBRION}}{{=}}0 (molecular dynamics) or {{TAG|LHFCALC}}{{=}}.TRUE.|2|else}} De...")
- 10:23, 10 July 2023 Karsai talk contribs created page Construction:Best practices for machine-learned force fields (Created page with "Using the machine-learning-force-fields method, VASP can construct force fields based on ab-initio simulations. When constructing, t...")
- 15:34, 3 July 2023 Karsai talk contribs moved page Construction:Machine learning force field: Theory to Machine learning force field: Theory
- 15:34, 3 July 2023 Karsai talk contribs deleted page Machine learning force field: Theory (content was: "Here we present the theory for on-the-fly machine learning force fields. The theory will be presented in a very condensed manner and for a more detailed description of the methods, we refer the readers to Refs. {{cite|jinnouchi:prl:2019}}, {{cite|jinnouchi2:arx:2019}} and {{cite|jinnouchi:jcm:20}}. == Introduction == Molecular dynamics is one of the most important methods for th...", and the only contributor was "Karsai" (talk))
- 12:52, 16 June 2023 Karsai talk contribs created page Construction:Machine learning force field: Theory (Created page with "Here we present the theory for on-the-fly machine learning force fields. The theory will be presented in a very condensed manner and for a more detailed description of the met...")
- 13:32, 17 May 2023 Tbucko talk contribs created page NHC NS (Created page with "{DISPLAYTITLE:NHC_NS}} {{TAGDEF|NHC_NS|[integer]|1|3|7}} Description: The number of subdivisions of each RESPA step used in the integration step used in propagation of thermo...")
- 13:25, 17 May 2023 Tbucko talk contribs created page NHC NRESPA (Created page with "{{DISPLAYTITLE:NHC_NRESPA}} {{TAGDEF|NHC_NRESPA|[integer]|1}} Description: The number of subdivisions of the integration step used in propagation of thermostat variables in [...") Tag: Visual edit: Switched
- 20:49, 12 May 2023 Schlipf talk contribs created page Template:SNIPPET (Created page with "<includeonly><div class="snippet"> {{{1}}} {{{2}}} </div></includeonly><noinclude> == Example == {{SNIPPET| running on 8 total cores distrk: each k-point on 8 cores,...")
- 20:47, 12 May 2023 Schlipf talk contribs created page Template:Stdout (Created page with ":{| cellpadding="5" cellspacing="0" border="1" |N|| iteration count |- |E|| total energy |- |dE|| change of total energy |- |d eps|| change of the eigenvalues (fixed potentia...")
- 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")
- 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...")
- 16:41, 27 April 2023 Karsai talk contribs created page Construction:ML MCONF (Created page with "{{DISPLAYTITLE:ML_MCONF}} {{TAGDEF|ML_MCONF|[integer]|1500}} Description: This tag sets the maximum number of structures stored in memory which are used for training in the m...")
- 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)...")
- 07:45, 22 April 2023 Tbucko talk contribs created page NHC PERIOD (Created page with "{{DISPLAYTITLE:NHC_PERIOD}} {{TAGDEF|NHC_NCHAINS|[real]|40}} The only parameter of the Nose-Hoover chains thermostat {{TAG|NHC_thermostat}} is the time scale (<math>\tau</ma...")
- 07:35, 22 April 2023 Tbucko talk contribs created page NHC NCHAINS (Created page with "{{DISPLAYTITLE:NHC_NCHAINS}} {{TAGDEF|NHC_NCHAINS|[integer]|0}} The flag controls the length of chain in {{TAG|NHC_NCHAINS}} thermostat. Typically, this flag is set to a valu...")
- 11:52, 17 April 2023 Tbucko talk contribs created page NHC thermostat (Created page with "The standard Nose Hoover suffers from well known issues, such as the ergodicity violation in the case of simple harmonic oscillator. As proposed by Martyna and Klein, these pr...")
- 14:42, 14 April 2023 Tbucko talk contribs created page FBIAS D (Created page with "{{DISPLAYTITLE:FBIAS_D}} {{TAGDEF|FBIAS_D|[real (array)]}} Description: The flag {{TAG|FBIAS_D}} defines the parameter <math>D_{\mu}</math>, which controls the slope of the c...")
- 14:38, 14 April 2023 Tbucko talk contribs created page FBIAS A (Created page with "{{DISPLAYTITLE:FBIAS_A}} {{TAGDEF|FBIAS_A|[real (array)]}} Description: The parameter {{TAG|FBIAS_A}} defines the size of step (<math>A_{\mu}</math>) for the Fermi-like step-...")
- 14:35, 14 April 2023 Tbucko talk contribs created page FBIAS R0 (Created page with "{{DISPLAYTITLE:FBIAS_R0}} {{TAGDEF|FBIAS_R0|[real (array)]}} Description: The parameter {{TAG|FBIAS_R0}} defines the half-step position (<math>\xi_{0\mu}</math>) for the Ferm...")
- 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...")
- 08:31, 11 April 2023 Tbucko talk contribs created page SPRING V0 (Created page with "{{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...")
- 08:11, 11 April 2023 Tbucko talk contribs created page SPRING V (Created page with "{{DISPLAYTITLE:SPRING_V}} {{TAGDEF|SPRING_V|[real (array)]}} Description: The parameter {{TAG|SPRING_V}} defines the rate at which the position of minimum (<math>\xi_{0\mu}</...")
- 08:05, 11 April 2023 Tbucko talk contribs created page SPRING R0 (Created page with "{{DISPLAYTITLE:SPRING_R0}} {{TAGDEF|SPRING_R0|[real (array)]}} Description: The parameter {{TAG|SPRING_R0}} defines position of minimum (<math>\xi_{0\mu}</math>) for the harm...")
- 07:53, 11 April 2023 Tbucko talk contribs created page SPRING K (Created page with "The parameter SPRING_K defines force constants <math>\kappa_{\mu}</math> for the harmonic bias of the following form: <math> \tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M...")
- 11:41, 6 April 2023 Tbucko talk contribs created page File:Bias potentials.png
- 11:41, 6 April 2023 Tbucko talk contribs uploaded File:Bias potentials.png
- 13:34, 3 April 2023 Jona talk contribs created page Construction:ML ICRITERIA (Created page with "{{DISPLAYTITLE:ML_ICRITERIA}} {{TAGDEF|ML_ICRITERIA|[integer]}} {{DEF|ML_ICRITERIA|0|for {{TAG|ML_MODE}} {{=}} SELECT|1|else}} {{TAGDEF|ML_ICRITERIA|[integer]|1}} Descriptio...")
- 11:12, 31 March 2023 Karsai talk contribs created page Construction:ML MB (Created page with "{{DISPLAYTITLE:ML_MB}} {{TAGDEF|ML_MB|[integer]|1500}} Description: This tag sets the maximum number of local reference configurations (i.e. basis functions in the kernel) in...")
- 08:44, 29 March 2023 Singraber talk contribs created page Construction:Machine learning force field calculations: Basics (Copy from Basics page)
- 20:12, 28 March 2023 Karsai talk contribs created page Construction:ML MODE (Created page with "{{DISPLAYTITLE:ML_MODE}} {{TAGDEF|ML_MODE|[string]|NONE}} Description: String based tag selecting operation mode for machine learning force fields. {{NB|warning|The descripti...")
- 14:08, 28 March 2023 Jona 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...")
- 19:01, 16 March 2023 Miranda.henrique talk contribs created page Number of G-vectors changed in the star (Created page with "This happens because the number of G vectors in the plane-wave basis for each k-point is determined according to :: <math> \frac{\hbar^2}{2m_e} (\mathbf{G+k})^2 < \text{ENCUT...")
- 10:25, 15 March 2023 User account Wolloch talk contribs was created by Vaspmaster talk contribs
- 14:28, 20 February 2023 Schlipf talk contribs moved page VASP Wiki:EFERMI to EFERMI
- 14:27, 20 February 2023 Schlipf talk contribs moved page Construction:EFERMI to Vaspwiki:EFERMI
- 13:47, 16 February 2023 Gilles talk contribs created page LVGVAPPL (Created page with "{{TAGDEF|LVGVAPPL|.TRUE. {{!}} .FALSE. | .FALSE.}} Description: {{TAG|LVGVAPPL}} determines whether the ''vGv'' orbital magnetic susceptibility is applied in the calculation...")
- 12:56, 16 February 2023 Gilles talk contribs created page LVGVCALC (Created page with "{{TAGDEF|LVGVCALC|.TRUE. {{!}} .FALSE. | .TRUE.}} WARNING: under construction. Description: {{TAG|LVGVCALC}} calculates the two-center contributions to the chemical shift t...")
- 15:26, 15 February 2023 Ftran talk contribs created page ALDAX (Created page with "{{TAGDEF|ALDAX|[real]|1.0-{{TAG|AEXX}} if {{TAG|LHFCALC}}{{=}}.TRUE. or 1.0 if {{TAG|LHFCALC}}{{=}}.FALSE.}} Description: {{TAG|ALDAX}} is a parameter that multiplies the LDA...")
- 14:23, 15 February 2023 Ftran talk contribs created page AMGGAC (Created page with "{{TAGDEF|AMGGAC|[real]|1.0 - {{TAG|AEXX}} if LHFCALC=.TRUE}} Description: {{TAG|AMGGAX}} specifies the fraction of meta-GGA exchange in a Hartree-Fock/meta-GGA hybrid functio...")
- 12:29, 15 February 2023 Ftran talk contribs created page AMGGAX (Created page with "{{TAGDEF|AMGGAX|[real]|1.0-{{TAG|AEXX}}}} Description: {{TAG|AMGGAX}} specifies the fraction of meta-GGA exchange in a Hartree-Fock/meta-GGA hybrid functional type calculatio...")
- 10:18, 15 February 2023 Ftran talk contribs created page RSMBJ (Created page with "{{TAGDEF|RSMBJ|[real]|7}} Description: sets the <math>r_{s}^{\mathrm{th}}</math> parameter (in bohr) in the LMBJ potential. ---- See the description of the {{TAG|METAGGA}} ta...")
- 10:15, 15 February 2023 Ftran talk contribs created page SMBJ (Created page with "{{TAGDEF|SMBJB|[real]|2}} Description: sets the <math>\sigma</math> parameter in the LMBJ potential. ---- See the description of the {{TAG|METAGGA}} tag. == Related tags and...")
- 08:08, 15 February 2023 Ftran talk contribs created page CMBJE (Created page with "{{TAGDEF|CMBJE|[real]|0.5}} Description: sets the <math>\alpha</math> parameter in the MBJ potential. ---- See the description of the {{TAG|METAGGA}} tag. == Related tags an...")
- 16:32, 14 February 2023 Ftran talk contribs created page LSPIN VDW (Created page with "{{DISPLAYTITLE:LSPIN_VDW}} {{TAGDEF|LSPIN_VDW|[logical]|.FALSE.}} Description: {{TAG|LSPIN_VDW}}=.TRUE. switches on the use of the {{cite|Thonhauser:prl:2015}} ---- For LDA...")
- 15:12, 14 February 2023 Ftran talk contribs created page IVDW NL (Created page with "{{DISPLAYTITLE:IVDW_VDW}} {{TAGDEF|IVDW_NL|[integer]|0}} Description: {{TAG|LUSE_VDW}}=.TRUE. switches on the use of a nonlocal vdW-DF functional. These functionals depend on...")
- 15:06, 1 February 2023 Ftran talk contribs created page DFT-ulg (Created page with "In the DFT-ulg method of Grimme{{cite|grimme:jcc:06}}, the correction term takes the form: :<math>E_{\mathrm{disp}} = -\frac{1}{2} \sum_{i=1}^{N_{at}} \sum_{j=1}^{N_{at}} \...")
- 12:10, 1 February 2023 Ftran talk contribs uploaded a new version of File:Si HSE band.tgz
- 08:17, 9 January 2023 Karsai talk contribs created page ML MODE (Created page with "{{DISPLAYTITLE:ML_MODE}} {{TAGDEF|ML_MODE|[string]|NONE}} == Related tags and articles == {{TAG|ML_LMLFF}}, {{TAG|ML_ISTART}}, {{TAG|ML_LFAST}}, {{TAG|ML_IERR}}, {{TAG|ML_OUT...")
- 13:47, 7 December 2022 Karsai talk contribs created page ML LERR (Created page with "{{DISPLAYTITLE:ML_LERR}} {{TAGDEF|ML_LERR|[logical]|.TRUE.}} Description: Decides whether the Bayesian error estimates are calculated and written out or not. ---- If the Baye...")
- 10:22, 7 December 2022 Tbucko talk contribs created page IRC calculations (Created page with "The potential energy profiles along intrinsic reaction coordinate (IRC) can be computed via damped velocity Verlet algorithm of Hratchian and Schlegel. Experienced users c...")
- 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)
- 14:47, 23 November 2022 Kaltakm talk contribs created page NOMEGA DUMP (Created page with "{{TAGDEF|NOMEGA_DUMP|[integer]}} {{DEF|NOMEGA_DUMP|-1|}} {{NB| warning | Available as of version 6.3.2.}} Description: {{TAG|NOMEGA_DUMP}} selects the imaginary frequency poin...")
- 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)
- 14:45, 23 November 2022 Kaltakm talk contribs created page NBANDS WAVE (Created page with "{{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}}{{...")
- 14:44, 23 November 2022 Kaltakm talk contribs created page IALL IN ONE (Created page with "{{TAGDEF|IALL_IN_ONE|[integer]}} {{DEF|IALL_IN_ONE|1|for {{TAG|LALL_IN_ONE}}{{=}}.TRUE. or {{TAG|NBANDS}}<0|-1|for {{TAG|LALL_IN_ONE}}{{=}}.FALSE.}} Description: {{TAG|IALL_I...")
- 14:44, 23 November 2022 Kaltakm talk contribs created page LALL IN ONE (Created page with "{{TAGDEF|LALL_IN_ONE|.FALSE. {{!}} .TRUE.}} {{DEF|LALL_IN_ONE |.FALSE.|for {{TAG|NBANDS}}>0 |.TRUE.|for {{TAG|NBANDS}}<0 }} Description: {{TAG|LALL_IN_ONE}}=.TRUE. enables th...")
- 14:42, 23 November 2022 Kaltakm talk contribs created page NBANDSEXACT (Created page with "{{TAGDEF|NBANDSEXACT|[integer]}} {{DEF|NBANDSEXACT|-1|for {{TAG|LALL_IN_ONE}}{{=}}.FALSE.|maximum number of plane waves|for {{TAG|LALL_IN_ONE}}{{=}}.TRUE.}} Description: {{TA...")
- 12:07, 21 November 2022 Karsai talk contribs created page Category:Development version (Created page with "---- Machine-learned force fields")
- 12:03, 21 November 2022 Karsai talk contribs created page ML OUTPUT MODE (Created page with "{{DISPLAYTITLE:ML_OUTPUT_MODE}} {{TAGDEF|ML_OUTPUT_MODE|[integer]|1} Description: This tag decides the output verbosity of the molecular-dynamics calculation using machine le...")
- 11:58, 21 November 2022 Karsai talk contribs created page ML OUTBLOCK (Created page with "{{DISPLAYTITLE:ML_OUTBLOCK}} {{TAGDEF|ML_OUTBLOCK|[integer]|1}} Description: Output frequency of the molecular-dynamics results for {{TAG|ML_ISTART}}=2. ---- This tag determi...")
- 11:17, 21 November 2022 Karsai talk contribs created page ML IERR (Created page with "== Related tags and articles == {{TAG|ML_LMLFF}}, {{TAG|ML_ISTART}}, {{TAG|ML_LFAST}}, {{TAG|ML_OUTBLOCK}}, {{TAG|ML_OUTPUT_MODE}} ---- Category:INCAR tagCategory:Machi...")
- 09:34, 21 November 2022 Karsai talk contribs created page ML LFAST (Created page with "{{DISPLAYTITLE:ML_LFAST}} {{TAGDEF|ML_LFAST|[logical]|.FALSE.}} Description: This tag switches on the very fast execution mode for {{TAG|ML_ISTART}}=2. ---- Until now this ta...")
- 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))
- 14:35, 7 November 2022 Kaltakm talk contribs created page Construction:NBANDS OUT (Created page with "{{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}}{{=}...")
- 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))
- 08:30, 7 November 2022 Kaltakm talk contribs created page Construction:NBANDS WAVE (Created page with "{{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}}{{...")
- 08:16, 7 November 2022 Kaltakm talk contribs created page Construction:NBANDSEXACT (Created page with "{{TAGDEF|NBANDSEXACT|[integer]}} {{DEF|NBANDSEXACT|-1|for {{TAG|LALL_IN_ONE}}{{=}}.FALSE.|maximum number of plane waves|for {{TAG|LALL_IN_ONE}}{{=}}.TRUE.}} Description: {{TA...")
- 08:11, 7 November 2022 Kaltakm talk contribs created page Construction:LALL IN ONE (Created page with "{{TAGDEF|LALL_IN_ONE|.FALSE. {{!}} .TRUE.}} {{DEF|LALL_IN_ONE|.FALSE.|}} Description: {{TAG|LALL_IN_ONE}}=.TRUE. enables the all-in-one mode for Many-body_perturbation_theo...")
- 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))
- 08:02, 7 November 2022 Kaltakm talk contribs created page Construction:IALL IN ONE MBPT (Created page with "{{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 th...")
- 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))
- 13:23, 4 November 2022 Kaltakm talk contribs created page Construction:ALL IN ONE (Created page with "{{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|many-body perturbation theory]...")
- 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...")
- 12:30, 24 October 2022 Tbucko talk contribs created page Many-body dispersion energy with fractionally ionic model for polarizability (Created page with "Details of implementation of the MBD@rsSCS method in VASP are presented in reference {{cite|gould:jctc:16}}. {{NB|mind|This method requires the use of {{TAG|POTCAR}} files fr...")
- 07:19, 24 October 2022 Tal talk contribs moved page Construction:IALL IN ONE to Construction:IALL IN ONE MBPT
- 07:03, 24 October 2022 Tal talk contribs created page Construction:IALL IN ONE (Created page with "{{TAGDEF|IALL_IN_ONE_MBPT|0 {{!}} 1 }} {{DEF|IALL_IN_ONE_MBPT|0|}} Description: {{TAG|IALL_IN_ONE_MBPT}} enables the all-in-one MBPT calculation, i.e., {{TAG|ALGO}}= GWR, RP...")
- 09:49, 1 September 2022 Miranda.henrique talk contribs created page LPHON READ FORCE CONSTANTS (Created page with "{{DISPLAYTITLE:LPHON_READ_FORCE_CONSTANTS}} {{TAGDEF|LPHON_READ_FORCE_CONSTANTS|.TRUE. {{!}} .FALSE. }} {{DEF|LPHON_READ_FORCE_CONSTANTS|.FALSE.|}} Description: {{TAG|LPHON_R...")
- 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
- 13:54, 12 August 2022 Jona talk contribs created page Construction:Category:Ensembles (Created page with "=== Introduction === A central concept of statistical mechanics is the ensemble. An ensemble consists of a large number of virtual copies of the system of int...")
- 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))
- 07:59, 12 August 2022 Miranda.henrique talk contribs created page Precision, symmetry and POSCAR (Redirected page to POSCAR#Precision and symmetry) Tag: New redirect
- 07:38, 12 August 2022 Huebsch talk contribs created page Construction:Ensembles (Created page with "Intro == Theory == == HowTo == == References == <references/> EnsemblesCategory:Molecular dynamics")
- 12:31, 11 August 2022 Jona talk contribs created page Construction:NpH ensemble (Created page with "The NpH ensemble (isoenthalpic–isobaric ensemble) is a statistical ensemble that is used to study material properties under the conditions of a c...")
- 12:31, 11 August 2022 Miranda.henrique talk contribs created page PHON DOS (Created page with "{{DISPLAYTITLE:PHON_DOS}} {{TAGDEF|PHON_DOS| 0 {{!}} 1 {{!}} 2 }} {{DEF|PHON_DOS|0|}} Description: Select the approach to use when computing the phonon density-of-states (DOS...")
- 11:46, 11 August 2022 Miranda.henrique talk contribs created page PHON SIGMA (Created page with "{{DISPLAYTITLE:PHON_SIGMA}} {{TAGDEF|PHON_SIGMA| [real] }} {{DEF|PHON_SIGMA|0.0005 eV|}} Description: {{TAG|PHON_SIGMA}} sets the width of the gaussian function in units of e...")
- 10:00, 11 August 2022 Miranda.henrique talk contribs created page PHON NEDOS (Created page with "{{DISPLAYTITLE:PHON_NEDOS}} {{TAGDEF|PHON_NEDOS| [integer] }} {{DEF|PHON_NEDOS|2000|}} Description: {{TAG|PHON_NEDOS}} sets the number of frequency points to use in the compu...")
- 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")
- 14:05, 10 August 2022 User account Verdi talk contribs was created by Vaspmaster talk contribs