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05:52, 17 June 2024 Jona talk contribs created page Construction:VASPML LAMMPS Interface (Created page with "# Quick How-To for experienced **VASP**/**LAMMPS** users 1. Just like in **VASP** pick a template from the `arch` directory and copy it to the base directory, e.g. <code> cp arch/makefile.include.gnu makefile.include </code> 2. Modify the build settings in `makefile.include` according to your system. 3. Compile a patched version of **LAMMPS** with support for **VASP** machine-learned force fields: <code> make lammps -j </code> 4. Switch to the `examples/lammps/CsPbBr3`...")
09:37, 14 June 2024 Miranda.henrique talk contribs created page Construction:Transport coefficients including electron-phonon scattering (Created page with "In the framework of the linearized Boltzman equations, we can compute a few electronic transport observables. The transport coefficients can be evaluated rather straightforwardly under the approximation of the constant relaxation time. The most computationally demanding part of the calculation is the electronic linewidths due to the electron-phonon scattering. As such, it is instructive to start by computing the transport coefficients in the constant-relaxation time appr...")
07:28, 14 June 2024 Jona talk contribs created page Construction:VASPML Fortran-Interface (Created page with "There is a new implementation of VASPML written in a c++. Currently the vasp/c++ interface is only available in the developer's version. The implementation of VASPML can only be executed in the {{TAGO|ML_MODE|RUN}}, when refitting was done beforehand with {{TAGO|ML_MODE|REFIT}}.")
13:54, 13 June 2024 Wolloch talk contribs created page File:STM Graphite exp sim.png (A combination of an experimental (left) STM image of Graphene, and a simulated one (using py4vasp). The experimental image was measured at ambient conditions (at room temperature, and in air), at the Department for Earth and Environmental Sciences, LMU, and Center for NanoScience (CeNS), Munich. The picture is in the public domain and was taken from Wiki Commons: https://commons.wikimedia.org/wiki/File:Graphite_ambient_STM.jpg The simulated image was produced by Michael Wolloch on June 13th...)
13:54, 13 June 2024 Wolloch talk contribs uploaded File:STM Graphite exp sim.png (A combination of an experimental (left) STM image of Graphene, and a simulated one (using py4vasp). The experimental image was measured at ambient conditions (at room temperature, and in air), at the Department for Earth and Environmental Sciences, LMU, and Center for NanoScience (CeNS), Munich. The picture is in the public domain and was taken from Wiki Commons: https://commons.wikimedia.org/wiki/File:Graphite_ambient_STM.jpg The simulated image was produced by Michael Wolloch on June 13th...)
13:16, 13 June 2024 Schlipf talk contribs created page File:Work function.png (Average potential perpendicular to the surface of the system)
13:16, 13 June 2024 Schlipf talk contribs uploaded File:Work function.png (Average potential perpendicular to the surface of the system)
12:57, 13 June 2024 Miranda.henrique talk contribs created page Construction:Bandgap renormalization due to electron-phonon coupling (Created page with "The band-structure renormalization within the nonadiabatic Allen, Heine and Cardona is computed from the real part of the electron self-energy evaluated at the Kohn-Sham eigenvalue. This calculation is activated by default when {{TAG|ELPH_RUN}}=.TRUE. and {{TAG|ELPH_DRIVER}}=EL. For the particular case where we want to determine the bandgap we can compute the self-energy only for the states that form the gap (including all the degenerate states). The selection of these s...")
12:27, 13 June 2024 Wolloch talk contribs moved page Construction:Band-decomposed charge densities to Construction:Partial charge densities and STM simulations (Should be easier to find. Will add a redirect from band-decomposed charge densities)
10:35, 13 June 2024 Schlipf talk contribs created page File:Band.jpg (Band structure plot of energy eigenvalues of orbitals)
10:35, 13 June 2024 Schlipf talk contribs uploaded File:Band.jpg (Band structure plot of energy eigenvalues of orbitals)
08:56, 13 June 2024 Kaltakm talk contribs created page File:CRPA of SrVO3.zip (Update CRPA tutorial of SrVO3 for vasp-6.4.3 and newer.)
08:56, 13 June 2024 Kaltakm talk contribs uploaded File:CRPA of SrVO3.zip (Update CRPA tutorial of SrVO3 for vasp-6.4.3 and newer.)
08:56, 13 June 2024 Kaltakm talk contribs deleted page File:CRPA of SrVO3.tgz (replaced by zip file as of vasp-6.4.3)
07:04, 13 June 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) images. In VASP, the calculation of partial charges is a quick post-processing step that is selected by setting {{TAG|LPARD}} = .TRUE. in the {...")
15:43, 12 June 2024 Wolloch talk contribs created page Construction:LPARDH5 (Created page with "{{TAGDEF|LPARDH5|[logical]|.FALSE.}} Description: {{TAG|LPARDH5}} determines whether the partial charges are written to {{FILE|PARCHG}} or {{FILE|vaspout.h5}}. {{NB|mind|This tag is only available as of VASP.6.5.0.}} ---- Partial charges can be calculated as a postprocessing step when {{TAG|LPARD}} = .TRUE.. The output is written to one or several {{FILE|PARCHG}} files if {{TAG|LPARDH5}}=.FALSE., and to {{FILE|vaspout.h5}} if {{TAG|L...")
14:15, 12 June 2024 Wolloch talk contribs moved page Construction:EAUG to EAUG
14:15, 12 June 2024 Wolloch talk contribs moved page Construction:ENMIN to ENMIN over redirect
14:15, 12 June 2024 Wolloch talk contribs deleted redirect ENMIN by overwriting (Deleted to make way for move from "Construction:ENMIN")
14:15, 12 June 2024 Wolloch talk contribs moved page Construction:TITEL to TITEL
13:45, 12 June 2024 Wolloch talk contribs created page Construction:EAUG (Created page with "{{TAGDEF|EAUG|[real]|value read from {{FILE|POTCAR}}}} Description: {{TAG|EAUG}} specifies the energy cutoff for the plane-wave representation for the augmentation charges in eV for the pseudopotential it is read from. ---- For a multi-element {{FILE|POTCAR}} file, the maximum {{TAG|EAUG}} determines the cutoff energy for the plane-wave representation of the augmentation charges. {{NB|deprecated|The value of {{TAG|EAUG}} can be overwritten by setting {{TAG|ENAUG}} in...")
13:36, 12 June 2024 Wolloch talk contribs moved page ENMIN to Construction:ENMIN (Maybe needs review)
13:27, 12 June 2024 Wolloch talk contribs created page ENMIN (Created page with "{{TAGDEF|ENMIN|[real]|value read from {{FILE|POTCAR}}}} Description: {{TAG|ENMIN}} describes the minimum viable plane-wave energy cutoff in eV for the pseudopotential it is read from. ---- For a multi-element {{FILE|POTCAR}} file, the maximum {{TAG|ENMIN}} determines the absolutely lowest cutoff energy for the plane-wave basis that should be used. By default, VASP will use the largest ''recommended'' cutoff energy {{TAG|ENMAX}} found in...")
13:05, 12 June 2024 Wolloch talk contribs created page Construction:TITEL (Created page with "{{TAGDEF|TITEL|[string]}} Definition: The {{TAG|TITEL}}<ref>Note that "Titel" is the German translation of the English word "title"</ref> tag specifies the title of a specific {{FILE|POTCAR}} file. It is also the first line of any {{FILE|POTCAR}} file. It is not possible nor necessary to set this tag in the {{FILE|INCAR}} file. ----- The {{FILE|POTCAR}} tag {{TAG|TITEL}} is a string composed of: * the type of pseudopotential (either PAW for the projector-augmented-wav...")
13:04, 12 June 2024 Jona talk contribs deleted page File:FMP method convergence.png (Deleted old revision 20240612125940!FMP_method_convergence.png: not needed, updated graphic available)
12:59, 12 June 2024 Jona talk contribs uploaded a new version of File:FMP method convergence.png (The graphic shows the convergence of lambda with progressing simulation time. Improvement of the first uploaded graphic)
12:58, 12 June 2024 Huebsch talk contribs created page PAW method (Redirected page to Projector-augmented-wave formalism) Tag: New redirect
12:47, 12 June 2024 Miranda.henrique talk contribs created page Construction:Category:Electron-phonon interactions (Created page with "In most of the features implemented in VASP, the electron and vibrational degrees of freedom (phonons) are treated separately. Electron-phonon coupling refers to the coupling of these two systems, and can be used to include the effect of each other when treating the two systems separately. The inclusion of the effects of the ionic degrees of freedom in the electronic structure is important in the determination of many physical observables such as the bandgap, spectral f...")
12:38, 12 June 2024 Huebsch talk contribs created page Computational setup (Redirected page to Category:Calculation setup) Tag: New redirect
12:26, 12 June 2024 Huebsch talk contribs created page Electron-phonon coupling (Redirected page to Category:Electron-phonon interactions) Tag: New redirect
11:41, 12 June 2024 Jona talk contribs created page File:FMP method convergence.png (Shows how the thermal conductivity lambda converges with the number of MD steps by utilizing the Mueller-Plathe-Method FMP)
11:41, 12 June 2024 Jona talk contribs uploaded File:FMP method convergence.png (Shows how the thermal conductivity lambda converges with the number of MD steps by utilizing the Mueller-Plathe-Method FMP)
10:50, 12 June 2024 Kaltakm talk contribs uploaded a new version of File:SrVO3 GW band.zip (fix currupted file)
10:43, 12 June 2024 Kaltakm talk contribs created page File:SrVO3 GW band.zip (Tutorial files for GW bandstructure of SrVO3 in CRPA tutorial step. Upate to vasp-6.4.3 and newer)
10:43, 12 June 2024 Kaltakm talk contribs uploaded File:SrVO3 GW band.zip (Tutorial files for GW bandstructure of SrVO3 in CRPA tutorial step. Upate to vasp-6.4.3 and newer)
10:40, 12 June 2024 Kaltakm talk contribs deleted page File:SrVO3 GW band.tgz (wrong MIME type cannot upgrade to vasp-6.5.0 tutorial files)
09:48, 12 June 2024 Schlipf talk contribs created page DFT-D4 (Created page with "== Related tags and articles == {{TAG|VDW_S6}}, {{TAG|VDW_S8}}, {{TAG|VDW_A1}}, {{TAG|VDW_A2}}, DFT-D3 Category:Exchange-correlation functionals Category:Van der Waals functionals")
20:06, 11 June 2024 Karsai talk contribs created page Construction:ML CTIFOR (Created page with "{{DISPLAYTITLE:ML_CTIFOR}} {{TAGDEF|ML_CTIFOR|[real]|<math> 0.002</math>}} {{DEF|ML_CTIFOR|0.002|if {{TAG|ML_CALGO}} {{=}} 0|0.02|if {{TAG|ML_CALGO}} {{=}} 1}} Description: This flag sets the threshold for the Bayesian error estimation on the force within the machine learning force field method. ---- The use of this tag in combination with the learning algorithms is described here: Machine learning force field calculations: Basics#Sampling of training data and local r...")
19:56, 11 June 2024 Karsai talk contribs created page Construction:ML ICRITERIA (Created page with "{{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: Machi...")
19:37, 11 June 2024 Karsai talk contribs created page Construction:ML CALGO (Created page with "{{DISPLAYTITLE:ML_CALGO}} {{TAGDEF|ML_CALGO|[integer]|0}} Description: Chooses error estimation type for {{TAG|ML_MODE}}=''TRAIN'' or ''SELECT''. ---- == Related tags and articles == {{TAG|ML_LMLFF}}, {{TAG|ML_MODE}}, {{TAG|ML_CTIFOR}} ---- ")
18:41, 11 June 2024 Karsai talk contribs created page Construction:ML IERR (Created page with "{{DISPLAYTITLE:ML_IERR}} {{TAGDEF|ML_IERR|[integer]|0}} Description: Calculation and output frequency of error estimates for {{TAG|ML_MODE}}=''RUN' runs. ---- This tag sets the distance in units of molecular-dynamics steps at which the spilling factor is written out to the {{TAG|ML_LOGFILE}}. The spilling factor is calculated for each atom in the current structure and the maximum spilling factor among all atoms is written out as ''SFF'' (''SF'' before fitting for non pr...")
15:49, 11 June 2024 Huebsch talk contribs deleted page Construction:POTCAR (content was: "The {{FILE|POTCAR}} file is a mandatory input file. It contains the pseudopotential for each atomic species used in the calculation. Simple instructions to set up a {{FILE|POTCAR}} file with the correct format: Prepare a POTCAR. Guide on checking which pseudopotential flavor is appropriate for a specific calculation: Choosing pseudopotentials. {{NB|important...", and the only contributor was "Wolloch" (talk))
15:40, 11 June 2024 Huebsch talk contribs moved page Construction:Choosing pseudopotentials to Choosing pseudopotentials without leaving a redirect
15:34, 11 June 2024 Huebsch talk contribs moved page Construction:Available pseudopotentials to Available pseudopotentials without leaving a redirect
12:20, 11 June 2024 Svijay talk contribs created page Construction:PLUGINS/OCCUPANCIES (Created page with "{{TAGDEF|PLUGINS/OCCUPANCIES| .True. {{!}} .False.|.False.}} Description: {{TAG|PLUGINS/OCCUPANCIES}} calls the Python plugin for the occupancies interface for each ionic relaxation step ---- When {{TAG|PLUGINS/OCCUPANCIES}}=.TRUE., VASP calls the <code>occupancies</code> Python function at the end of each ionic relaxation step. The primary use-case of this tag to recompute the occupancies after performing modifications through other plugins such as {{TAG|PLUGINS/LOCA...")
10:28, 11 June 2024 Huebsch talk contribs created page Input file (Redirected page to Category:Input files) Tag: New redirect
10:21, 11 June 2024 Huebsch talk contribs moved page Prepare a POTCAR to Preparing a POTCAR
10:16, 11 June 2024 Svijay talk contribs created page Construction:PLUGINS/STRUCTURE (Created page with "{{TAGDEF|PLUGINS/STRUCTURE| .True. {{!}} .False.|.False.}} Description: {{TAG|PLUGINS/STRUCTURE}} calls the Python plugin for the structure interface for each ionic relaxation step ---- When {{TAG|PLUGINS/STRUCTURE}}=.TRUE., VASP calls the <code>structure</code> Python function at the end of each ionic relaxation step. The primary use-case of this tag is to modify the structure based on the computed energy, force and stress tensor. ==Expected inputs== The <code>stru...")
10:03, 11 June 2024 Tal talk contribs created page Construction:NBSEBLOCKO (Created page with "{{TAGDEF|NBSEBLOCKO|[integer]}} {{DEF|NBSEBLOCKO|-1|}} Description: {{TAG|NBSEBLOCKO}} specifies the blocking factor for the occupied states when setting up the BSE Hamiltonian. ---- By default, the construction of the BSE Hamiltonian in VASP is parallelized over k-points, such that each MPI rank can compute a pair of k-points. This way the BSE Hamiltonian setup can be parallelized up to <math>\mathrm{NKPTS*(NKPTS+1)/2}</math> MPI ranks or <math>\mathrm{NKPTS*2*(NKPTS*2...")
10:00, 11 June 2024 Tal talk contribs created page Construction:NBSEBLOCKV (Created page with "{{TAGDEF|NBSEBLOCKV|[integer]}} {{DEF|NBSEBLOCKV|-1|}} Description: {{TAG|NBSEBLOCKV}} specifies the blocking factor for the unoccupied states when setting up the BSE Hamiltonian. ---- By default, the construction of the BSE Hamiltonian in VASP is parallelized over k-points, such that each MPI rank can compute a pair of k-points. This way the BSE Hamiltonian setup can be parallelized up to <math>\mathrm{NKPTS*(NKPTS+1)/2}</math> MPI ranks or <math>\mathrm{NKPTS*2*(NKPTS...")