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• 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...")
• 10:18, 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|...")
• 18:16, 16 October 2024 Jona talk contribs created page Construction:Molecular dynamics propagation algorithms (Created page with " In molecular dynamics simulations the positions <math>\mathbf{r}_{i}(t)</math> and velocities <math>\mathbf{v}_{i}(t)</math> are monitored as functions of time <math>t</math>. This time dependence is obtained by integrating Newton's equations of motion. To solve the equations of motions a color mix of integration algorithms was developed. The time dependence of a particle can be expressed in a Taylor expansion ::<math> \mathbf{r}_{i}(t+\Delta t) = \mathbf{r}_{i}(t) +...")
• 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`...")
• 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}}.")
• 13:04, 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)
• 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)
• 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)
• 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...")
• 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_...")
• 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...")
• 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...")
• 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...")
• 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...")
• 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...")
• 10:06, 10 August 2022 Jona talk contribs created page Construction:NpT ensemble (Created page with "The NpT ensemble (isothermal-isobaric ensemble) is a statistical ensemble that is used to study material properties under the conditions of a const...")
• 07:46, 20 July 2022 Jona talk contribs created page Construction:NVE ensemble (Created page with "Category:NVE ensemble == NVE ensemble == The NVE ensemble is a statistical ensemble that is used to study material properties under the conditions of a constant particle...")
• 08:58, 19 July 2022 Jona talk contribs created page Construction:NVT ensemble (Created page with "### NVT ensemble")