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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).

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...")
09:57, 11 June 2024 Huebsch talk contribs created page Pseudopotential (Redirected page to Category:Pseudopotentials) Tag: New redirect
09:54, 11 June 2024 Huebsch talk contribs created page Category:Pseudopotentials (Created blank page)
09:53, 11 June 2024 Svijay talk contribs created page Construction:PLUGINS/FORCE AND STRESS (Created page with "{{TAGDEF|PLUGINS/FORCE_AND_STRESS| .TRUE. {{!}} .FALSE.}} Description: {{TAG|PLUGINS/FORCE_AND_STRESS}} calls the Python plugin for the force and stress interface for each ionic relaxation step ---- When {{TAG|PLUGINS/FORCE_AND_STRESS}}=.TRUE., VASP calls the <code>force_and_stress</code> Python function at the end of each ionic relaxation step. The primary use-case of this tag is to modify forces and the stress tensor to be consistent with modifications to the potent...")
09:52, 11 June 2024 Huebsch talk contribs moved page Construction:Prepare a POTCAR to Prepare a POTCAR without leaving a redirect
08:37, 11 June 2024 Huebsch talk contribs created page Optical properties (Redirected page to Category:Dielectric properties) Tag: New redirect
08:15, 11 June 2024 Svijay talk contribs created page Construction:Plugins (Created page with "Implementing features over VASP carries a somewhat significant overhead, both in term of code development and with maintenance. An alternative approach is to use our Plugin infrastructure. Simply write [https://www.python.org/ Python] functions in a pre-defined format and VASP will recognize and run your code while it is running.")
08:02, 11 June 2024 Huebsch talk contribs created page Available potentials (Redirected page to Available PAW potentials) Tag: New redirect
07:49, 11 June 2024 Huebsch talk contribs created page XC functionals (Redirected page to Category:Exchange-correlation functionals) Tag: New redirect
07:48, 11 June 2024 Huebsch talk contribs created page XC functional (Redirected page to Category:Exchange-correlation functionals) Tag: New redirect
07:47, 11 June 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...")
06:55, 11 June 2024 Svijay talk contribs created page Construction:PLUGINS/LOCAL POTENTIAL (Created page with "{{TAGDEF|MYTAG|-1 {{!}} 0 {{!}} 1}} {{DEF|MYTAG|0|for VASP.X.X and older|1|else (if {{TAG|MYTAG}} is not set)}} Description: {{TAG|MYTAG}} sets/selects ... ---- Describe the general function of this tag and introduce all acronyms, symbols, or formulas required to understand multiple tag options. The details of the tag options are discussed below. If an abbreviation, e.g., PAW, is used in many articles, link it to the main article or category. Otherwise, the acronym shou...")
15:43, 10 June 2024 Schlipf talk contribs created page Category:Potential (Created page with "Category:Electronic ground-state properties")
15:18, 10 June 2024 Wolloch talk contribs created page Construction:EFOR (Created page with "{{TAGDEF|EFOR|[real array]}} {{DEF|EFOR|3 * NIONS * 0.0 |}} Description: {{TAG|EFOR}} sets external forces on each atom in the cartesian x-, y-, and z-directions. ---- Describe the general function of this tag and introduce all acronyms, symbols, or formulas required to understand multiple tag options. The details of the tag options are discussed below. If an abbreviation, e.g., PAW, is used in many articles, link it to the main article or category. Otherwise, the acron...")
15:08, 10 June 2024 Tal talk contribs created page SCISSOR (Created page with "{{TAGDEF|SCISSOR|[real]}} {{DEF|SCISSOR|0|}} Description: {{TAG|SCISSOR}} specifies the shift for the scissor operator in eV. ---- Scissor operator in GW and BSE calculations shifts the conduction bands relative to the valence states{{cite|vincenzo:prb:1995}}. For example, scissor operator can be used in the BSE calculations to match the band gap to the known experimental value, thus achieving the right offset in the calculated spectrum. Notably, unlike the self-energy...")
14:54, 10 June 2024 Ftran talk contribs created page Construction:LNOAUGXC (Created page with "{{TAGDEF|LNOAUGXC|.TRUE. {{!}} .FALSE. |.FALSE.}} Description: {{TAG|LTBOUNDLIBXC}} specifies whether or not the lower bound for the Kohn-Sham kinetic-energy density <math>\tau_{\sigma}</math> (<math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math>) is enforced before <math>\tau_{\sigma}</math> is used in a meta-GGA functional from Libxc. ---- The KS kinetic-energy density <math>\tau_{\sigma}</math> should in principle be larger than the von Weizsäcker kinetic-energy d...")
14:41, 10 June 2024 Kaltakm talk contribs deleted page Construction:ESF NITER (moved to ESF_NINTER)
14:41, 10 June 2024 Kaltakm talk contribs created page Construction:ESF NINTER (Created page with "{{TAGDEF|ESF_NINTER|[integer]|15}} Description: {{TAG|ESF_NINTER}} sets the number of interpolation steps for the tricubic spline interpolation in ACFDT/RPA calculations. ---- {{TAG|ESF_NINTER}} sets the number of tricubic interpolation steps in ACFDT/RPA calculations. This tag is used in conjunction with {{TAG|ESF_SPLINES}} and {{TAG|ESF_CONV}}. If {{TAG|ESF_SPLINES}}=T is set the RPA correlation energy is interpolated to finer k-point meshes using a tricubic s...")
14:29, 10 June 2024 Kaltakm talk contribs created page Construction:ESF NITER (Created page with "{{TAGDEF|ESF_NITER|[integer]|15}} Description: {{TAG|ESF_NITER}} sets the number of interpolation steps for the tricubic spline interpolation in ACFDT(R) calculations. ---- {{TAG|ESF_NITER}} sets the number of tricubic interpolation steps in ACFDT/RPA calculations. This tag is used in conjunction with {{TAG|ESF_SPLINES}} and {{TAG|ESF_CONV}}. If {{TAG|ESF_SPLINES}}=T is set the RPA correlation energy is interpolated to finer k-point meshes using a tricubic spline interp...")
14:25, 10 June 2024 Kaltakm talk contribs created page Construction:ESF CONV (Created page with "{{TAGDEF|ESF_CONV|[real]|0.01}} Description: {{TAG|ESF_CONV}} sets the convergence criterion for the tricubic spline interpolation in ACFDT(R) calculations. ---- {{TAG|ESF_CONV}} sets the convergence criterion in the tricubic spline interpolation of the RPA correlation energy. This tag is used in conjunction with {{TAG|ESF_SPLINES}} and {{TAG|ESF_NITER}}. If {{TAG|ESF_SPLINES}}=T is set the RPA correlation energy is interpolated to finer k-point meshes using a tricubic...")
13:29, 10 June 2024 Jona talk contribs deleted page FML PERIOD (not needed)
13:27, 10 June 2024 Jona talk contribs deleted page FML SWAPNUM (no needed)
13:24, 10 June 2024 Jona talk contribs deleted page FML SNUMBER (not needed)
12:25, 10 June 2024 Kaltakm talk contribs created page Construction:ESF SPLINES (Created page with "{{TAGDEF|ESF_SPLINES|.FALSE. {{!}} .TRUE. |.FALSE.}} Description: {{TAG|ESF_SPLINES}} selects k-point interpolation in ACFDT(R) calculations using tri-cubic splines. ---- Interpolates the electronic structure factor in ACFDT/RPA calculations using tri-cubic splines to accelerate k-point convergence of the RPA correlation energy. This feature follows the same idea as in coupled cluster calculations.{{cit...")
11:36, 10 June 2024 Jona talk contribs deleted page FMP ACTIVE (testing)
11:36, 10 June 2024 Jona talk contribs created page FMP ACTIVE (Created page with "{{DISPLAYTITLE:FMP_ACTIVE}} {{TAGDEF|FMP_ACTIVE|logical (aray)}} {{DEF|FMP_ACTIVE|NIONS * False|}} Description: Select which atomic type in the {{FILE|POSCAR}} file is swapped within the Müller-Plathe method. ----- {{TAG|FMP_ACTIVE}} specifies whether or not (.TRUE. or .FALSE., respectively) an atomic type allowed for swapping within the Müller-Plathe method. One item for each of the atomic types defined in {{FILE|POSCAR}} must be supplied. == Related tags a...")
11:32, 10 June 2024 Vaspmaster talk contribs changed group membership for Jona from (none) to administrator (Wants to delete stuff ... OMG)
11:30, 10 June 2024 Vaspmaster talk contribs deleted page FML DIRECTION (content was: "#REDIRECT Construction:FMP DIRECTION", and the only contributor was "Wolloch" (talk))
11:28, 10 June 2024 Vaspmaster talk contribs deleted page FML ACTIVE (content was: "#REDIRECT Construction:FMP ACTIVE", and the only contributor was "Wolloch" (talk))
07:08, 10 June 2024 Schlipf talk contribs created page Template:Py4vasp (Created page with "<noinclude> Hello, World! </noinclude>")
14:44, 23 May 2024 Mani talk contribs created page Construction:Electron-phonon potential from supercells (Add general introduction and a few words about finite displacements in the supercell)
11:46, 17 May 2024 Mani talk contribs moved page Wannier orbitals from VASP to Constructing Wannier orbitals
07:32, 17 May 2024 Huebsch talk contribs deleted page Construction:Electrostatics (content was: "#REDIRECT Category:Electrostatics", and the only contributor was "Svijay" (talk))
12:33, 8 May 2024 Huebsch talk contribs created page Construction:LWAP (Created page with "{{TAGDEF|LWAP|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: Activate writing the potential for electron-phonon calculations. ---- Write the {{FILE|inwap.yaml}}, {{FILE|LOCAL-POTENTIAL.bin}}, {{FILE|PAW-OVERLAP.bin}}, {{FILE|PAW-STRENGTH.bin}}, {{FILE|QTOT.bin}} and {{FILE|PAW-Rnij.bin}} files at the end of the electronic minimization. These files are in turn read by {{FILE|phelel.hdf5}} to produce the {{FILE|phelel_params.hdf5}} file. == Related tags and articles == {{...")