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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/Å 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 theory Category:Theory Category:VASP6 Category:Low-scaling GW and RPA Category: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...")