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• 15:08, 20 December 2024 Mani talk contribs created page ELPH TRANSPORT (Create page)
• 14:58, 20 December 2024 Mani talk contribs created page ELPH MODE (Create page)
• 10:59, 20 December 2024 Wolloch talk contribs moved page Construction:Partial charge densities and STM simulations to Partial charge densities and STM simulations
• 07:25, 20 December 2024 Huebsch talk contribs created page LSFBXC (Created page with "{{TAGDEF| LSFBXC |.TRUE. {{!}} .FALSE.|.FALSE.}} Description: Removes sources and drains from the exchange-correlation B field. ---- With {{TAG|LSFBXC}}=T, the sources and drains are removed from the exchange-correlation (XC) B field{{cite|sharma:jctc:2018}} at each step of the electronic minimization. Thus, any XC potential can be constrained to correspond to a Maxwellian magnetic field at the cost of becoming a potential-only XC functional, sinc...")
• 16:24, 19 December 2024 Mani talk contribs created page KPOINTS OPT MODE (Create page)
• 16:06, 19 December 2024 Mani talk contribs created page ELPH PREPARE (Create page)
• 13:23, 19 December 2024 Schlipf talk contribs created page File:Exciton.png
• 13:23, 19 December 2024 Schlipf talk contribs uploaded File:Exciton.png
• 08:18, 19 December 2024 Schlipf talk contribs created page LSYNCH5 (Created page with "{{TAGDEF|LSYNCH5|[logical]|.FALSE.}} Description: {{TAG|LSYNCH5}} determines whether the output in {{FILE|vaspout.h5}} is always synchronized with the VASP code. ----- If you set this flag, VASP will enable single-writer-multiple-reader mode for the HDF5 file. This allows you to monitor the output using {{py4vasp}} while the calculation is still running. {{NB|mind|Synchronizing the HDF5 file continuously comes with a computational cost. Please do your own testing whet...")
• 08:07, 19 December 2024 Schlipf talk contribs created page PLUGINS/MACHINE LEARNING (Created page with "{{TAGDEF|PLUGINS/MACHINE_LEARNING| .True. {{!}} .False.|.False.}} Description: {{TAG|PLUGINS/MACHINE_LEARNING}} calls the Python plugin for the machine learning interface for each ionic relaxation step ---- When {{TAG|PLUGINS/MACHINE_LEARNING}}=.TRUE., VASP calls the <code>machine_learning</code> Python function at the end of each ionic relaxation step. You can use this tag to replace VASP forces and the stress tensor to represent an external machine-learned interatom...")
• 18:06, 18 December 2024 Mani talk contribs created page ELPH POT FFT MESH (Create page)
• 17:46, 18 December 2024 Mani talk contribs created page ELPH POT LATTICE (Create page)
• 16:36, 18 December 2024 Mani talk contribs created page ELPH POT GENERATE (Create page)
• 15:25, 18 December 2024 Schlipf talk contribs moved page Construction:PLUGINS/STRUCTURE to PLUGINS/STRUCTURE
• 15:08, 18 December 2024 Mani talk contribs created page ELPH TRANSPORT EMAX (Create page)
• 15:07, 18 December 2024 Mani talk contribs created page ELPH TRANSPORT EMIN (Create page)
• 14:42, 18 December 2024 Karsai talk contribs deleted page Construction:ML ICRITERIA (content was: "{{DISPLAYTITLE:ML_ICRITERIA}} {{TAGDEF|ML_ICRITERIA|[integer]}} {{DEF|ML_ICRITERIA|3|if {{TAG|ML_MODE}} {{=}} SELECT and {{TAG|ML_CALGO}} {{=}} 1|1| if {{TAG|ML_MODE}} !{{=}} SELECT and {{TAG|ML_CALGO}} {{=}} 1|0|if {{TAG|ML_CALGO}}{{=}} 0 }} Description: Decides how the error threshold ({{TAG|ML_CTIFOR}}) is updated within the machine learning force field method. {{TAG|ML_CTIF...", and the only contributor was "Karsai" (talk))
• 14:41, 18 December 2024 Karsai talk contribs deleted page Construction:ML CTIFOR (content was: "{{DISPLAYTITLE:ML_CTIFOR}} {{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 error estimation in 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 traini...", and the only contributor was "Karsai" (talk))
• 14:39, 18 December 2024 Karsai talk contribs deleted page Construction:ML CALGO (content was: "{{DISPLAYTITLE:ML_CALGO}} {{TAGDEF|ML_CALGO|[integer]|0}} Description: Chooses error estimation type for on-the-fly training or reselection of local referenc configurations. ---- This tag chooes which algorithm is employed for the error estimation in {{TAG|ML_MODE}}=''TRAIN'' or ''SELECT''. The following two choices are available: *{{TAG|ML_CALGO}}=0: Bayesian error estimation....", and the only contributor was "Karsai" (talk))
• 14:39, 18 December 2024 Karsai talk contribs created page ML CALGO (Created page with "{{DISPLAYTITLE:ML_CALGO}} {{TAGDEF|ML_CALGO|[integer]|0}} Description: Chooses error estimation type for on-the-fly training or reselection of local referenc configurations. ---- This tag chooes which algorithm is employed for the error estimation in {{TAG|ML_MODE}}=''TRAIN'' or ''SELECT''. The following two choices are available: *{{TAG|ML_CALGO}}=0: Bayesian error estimation. Constant or variable threshold. Default. *{{TAG|ML_CALGO}}=1: Spilling factor. Constant thr...")
• 14:39, 18 December 2024 Karsai talk contribs deleted page Construction:ML IERR (content was: "{{DISPLAYTITLE:ML_IERR}} {{TAGDEF|ML_IERR|[integer]|0}} Description: Calculation and output frequency of error estimates for {{TAG|ML_MODE}}=''RUN'' computations. ---- This tag sets the interval in units of molecular-dynamics steps at which the error estimates are written to the {{TAG|ML_LOGFILE}}. The error estimate is computed by utilizing the spilling factor if a refit with {{TAG|ML_MODE}}=''REFIT'' was done. The Ma...")
• 14:34, 18 December 2024 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 appli...", and the only contributor was "Karsai" (talk))
• 14:11, 18 December 2024 Huebsch talk contribs deleted page Construction:LPARDH5 (content was: "{{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...", and the only contributor was "Wolloch" (talk))
• 14:09, 18 December 2024 Kaltakm talk contribs moved page Construction:ESF NINTER to ESF NINTER
• 14:09, 18 December 2024 Kaltakm talk contribs moved page Construction:ESF SPLINES to ESF SPLINES
• 14:08, 18 December 2024 Kaltakm talk contribs moved page Construction:ESF CONV to ESF CONV
• 13:13, 18 December 2024 Huebsch talk contribs moved page Construction:Category:Electron-phonon interactions to Category:Electron-phonon interactions without leaving a redirect
• 13:13, 18 December 2024 Huebsch talk contribs deleted page Category:Electron-phonon interactions (Deleted to make way for move from "Construction:Category:Electron-phonon interactions")
• 11:23, 18 December 2024 Wolloch talk contribs created page LPARDH5 (Created page with "{{TAGDEF|LPARDH5|[logical]|.FALSE.}} Description: Determines whether partial (band and/or '''k'''-point-decomposed) charge densities are written to {{FILE|vaspout.h5}} instead of {{FILE|PARCHG}}. {{NB|mind|This tag is only available as of VASP.6.5.0.}} ---- IF {{TAG|LPARDH5}} = .TRUE., the partial charge density from a post-processing run with {{TAG|LPARD}} = .TRUE. can be analyzed with {{py4vasp}}. E.g. for the simulation of scanning tunneling microscopy (STM) images....")
• 10:59, 18 December 2024 Jona talk contribs deleted page Construction:Müller-Plathe method (content was: "The thermal conductivity <math>\lambda</math> can be obtained by Fourier's law <math> \mathbf{J} = -\lambda \nabla T </math>, where <math>\mathbf{J}</math> is the heat-flux vector and <math> \nabla T=\partial T/\partial \mathbf{a}_i</math> is the temperature gradient. In reverse nonequilibrium molecular dynamics proposed by Müller-Plathe{{Cite|mueller-plathe:jcp:1997}}, a temperature gradient (<math>\partial T/\partial \mathbf{a}_i </math>) along selected lattice axis <math...")
• 10:59, 18 December 2024 Jona talk contribs deleted page Construction:FMP DIRECTION (content was: "{{DISPLAYTITLE:FMP_DIRECTION}} {{TAGDEF|FMP_DIRECTION|1 {{!}} 2 {{!}} 3 | 3}} Description: Index of the lattice vector <math>\mathbf{a}_i</math> along which the temperature gradient is created in the (Müller-Plathe method). ----- {{TAG|FMP_DIRECTION}} defines the index of the lattice vector <math>\mathbf{a}_i</math> along which the gradient <math>\partial T/\partial \mathbf{a}_i </math> is created during the reverse nonequilibrium molecular-dynamics run using the Mül...")
• 10:58, 18 December 2024 Jona talk contribs deleted page Construction:FMP PERIOD (content was: "{{DISPLAYTITLE:FMP_PERIOD}} {{TAGDEF|FMP_PERIOD|integer | 10}} Description: Number of time steps between two swapping events in the Müller-Plathe method. ----- This tag defines how many MD steps are done between two consecutive velocity-swapping events. The period is counted in MD steps and not in simulation time. {{NB|mind|This tag will only be available from VASP 6.4.4}} == Related tags and articles == Müller-Plathe method, {{TAG|FMP_ACTIVE}}, {{TAG|FMP_DIRECTION...")
• 10:57, 18 December 2024 Jona talk contribs deleted page Construction:FMP SNUMBER (content was: "{{DISPLAYTITLE:FMP_SNUMBER}} {{TAGDEF|FMP_SNUMBER|integer | 10}} Description: Number of slabs perpendicular to the temperature gradient in the Müller-Plathe method. ----- {{TAG|FMP_SNUMBER}} defines the number of slabs perpendicular to the lattice vector <math>\mathbf{a}_i</math> along which the gradient <math>\partial T/\partial \mathbf{a}_i </math> is created during the reverse nonequilibrium molecular dynamics run using the Müller-Plathe method. {{NB|mind|This t...")
• 10:57, 18 December 2024 Jona talk contribs deleted page Construction:FMP SWAPNUM (content was: "{{DISPLAYTITLE:FMP_SWAPNUM}} {{TAGDEF|FMP_SWAPNUM|integer | 1}} Description: Number of pairs that are exchanged in a single swapping event in the Müller-Plathe method. ----- {{TAG|FMP_SWAPNUM}} defines the number of pairs of particles exchanged in a single swapping event of the reverse nonequilibrium molecular dynamics run using the Müller-Plathe method. Only the particles of the same type are selected. {{NB|mind|This tag will only be available from VASP 6.4.4}} =...")
• 10:56, 18 December 2024 Jona talk contribs deleted page Construction:FMP ACTIVE (content was: "{{DISPLAYTITLE:FMP_ACTIVE}} {{TAGDEF|FMP_ACTIVE|logical (aray)}} {{DEF|FMP_ACTIVE|NIONS * False|}} Description: Select which atom types in the {{FILE|POSCAR}}-file participate in swapping 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. {{NB|mind|Th...")
• 10:51, 18 December 2024 Schlipf talk contribs created page Template:WARN PLUGINS CONSTANTS (Created page with "{{NB| warning | You should not make modifications to quantities in <code>constants</code>. We implemented some safeguards to prevent accidental modifications. Intentional changes will lead to erratic behavior because we may change the VASP code assuming these quantities are constant.}}")
• 10:47, 18 December 2024 Schlipf talk contribs moved page Construction:PLUGINS/LOCAL POTENTIAL to PLUGINS/LOCAL POTENTIAL
• 10:41, 18 December 2024 Svijay talk contribs moved page Construction:PLUGINS/OCCUPANCIES to PLUGINS/OCCUPANCIES
• 10:35, 18 December 2024 Svijay talk contribs moved page Construction:Charged systems with density functional theory to Charged systems with density functional theory
• 10:18, 18 December 2024 Jona talk contribs created page FMP DIRECTION (Created page with "{{DISPLAYTITLE:FMP_DIRECTION}} {{TAGDEF|FMP_DIRECTION|1 {{!}} 2 {{!}} 3 | 3}} Description: Index of the lattice vector <math>\mathbf{a}_i</math> along which the temperature gradient is created in the (Müller-Plathe method). ----- {{TAG|FMP_DIRECTION}} defines the index of the lattice vector <math>\mathbf{a}_i</math> along which the gradient <math>\partial T/\partial \mathbf{a}_i </math> is created during the reverse nonequilibrium molecular-dynamics run using the...")
• 10:17, 18 December 2024 Jona talk contribs created page FMP PERIOD (Created page with "{{DISPLAYTITLE:FMP_PERIOD}} {{TAGDEF|FMP_PERIOD|integer | 10}} Description: Number of time steps between two swapping events in the Müller-Plathe method. ----- This tag defines how many MD steps are done between two consecutive velocity-swapping events. The period is counted in MD steps and not in simulation time. {{NB|mind|This tag will only be available from VASP 6.4.4}} == Related tags and articles == Müller-Plathe method, {{TAG|FMP_ACTIVE}}, {{TAG|FMP_DI...")
• 10:16, 18 December 2024 Jona talk contribs created page Müller-Plathe method (Created page with "The thermal conductivity <math>\lambda</math> can be obtained by Fourier's law <math> \mathbf{J} = -\lambda \nabla T </math>, where <math>\mathbf{J}</math> is the heat-flux vector and <math> \nabla T=\partial T/\partial \mathbf{a}_i</math> is the temperature gradient. In reverse nonequilibrium molecular dynamics proposed by Müller-Plathe{{Cite|mueller-plathe:jcp:1997}}, a temperature gradient (<math>\partial T/\partial \mathbf{a}_i </math>) along selected lattice axi...")
• 10:14, 18 December 2024 Jona talk contribs created page FMP SNUMBER (Created page with "{{DISPLAYTITLE:FMP_SNUMBER}} {{TAGDEF|FMP_SNUMBER|integer | 10}} Description: Number of slabs perpendicular to the temperature gradient in the Müller-Plathe method. ----- {{TAG|FMP_SNUMBER}} defines the number of slabs perpendicular to the lattice vector <math>\mathbf{a}_i</math> along which the gradient <math>\partial T/\partial \mathbf{a}_i </math> is created during the reverse nonequilibrium molecular dynamics run using the Müller-Plathe method. {{NB|mind...")
• 10:13, 18 December 2024 Jona talk contribs created page FMP SWAPNUM (Created page with "{{DISPLAYTITLE:FMP_SWAPNUM}} {{TAGDEF|FMP_SWAPNUM|integer | 1}} Description: Number of pairs that are exchanged in a single swapping event in the Müller-Plathe method. ----- {{TAG|FMP_SWAPNUM}} defines the number of pairs of particles exchanged in a single swapping event of the reverse nonequilibrium molecular dynamics run using the Müller-Plathe method. Only the particles of the same type are selected. {{NB|mind|This tag will only be available from VASP 6....")
• 10:12, 18 December 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 atom types in the {{FILE|POSCAR}}-file participate in swapping 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. {{NB|...")
• 09:53, 18 December 2024 Schlipf talk contribs moved page Construction:PLUGINS/FORCE AND STRESS to PLUGINS/FORCE AND STRESS
• 09:53, 18 December 2024 Tal talk contribs moved page Construction:NBSEBLOCKO to NBSEBLOCKO
• 09:53, 18 December 2024 Schlipf talk contribs moved page Construction:Plugins to Plugins
• 09:52, 18 December 2024 Tal talk contribs moved page Construction:NBSEBLOCKV to NBSEBLOCKV
• 09:52, 18 December 2024 Wolloch talk contribs moved page Construction:EFOR to EFOR