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• 11:15, 26 February 2025 Jona talk contribs created page Construction:Effective potential fitting methods for phonons (Created page with "== Effective potential fitting methods for phonons == To fit the 2-body and 3-body force constant matrices molecular dynamics simulations are used to sample the effective potential energy surface for a given temperatures, volume and particle number. The molecular dynamics simulations should be conducted in the NVE ensemble, which can be set up using the following example INCAR-file. === INCAR === #INCAR molecular-dynamics tags NVE ensemble IBRION = 0...")
• 10:07, 26 February 2025 Jona talk contribs created page Construction:Finite temperature phonon renormalization with velocity correlation functions (Created page with "== Finite temperature phonon renormalization with velocity correlation functions == For a finite temperature phonon renormalization finite temperature molecular dynamics trajectories of the considered system are needed. The harmonic phonon eigenvectors are needed because the velocities obtained from the molecular dynamics run have to be projected on these. The molecular dynamics trajectories have to be done in the NVE ensemble which can be set up by the following ex...")
• 12:42, 25 February 2025 Jona talk contribs created page Construction:Category:Phonons (Created page with "Phonons are the collective excitation of nuclei in an extended periodic system. Here we will present a short summary with the complete derivation presented on the theory page. Let us start by making the Taylor expansion of the total energy <math>E </math> in terms of the ionic displacement <math> u_{I\alpha} = R_{I\alpha} - R^0_{I\alpha} </math> around the equilibrium positions of the nuclei <math>R^0_{I\alpha}</math> :<math> E(\{\mathbf{R}\})= E(...")
• 12:07, 25 February 2025 Jona talk contribs moved page Construction:Constraints to Construction:Geometric constraints
• 07:37, 25 February 2025 Jona talk contribs created page Construction:Constraints (Created page with "== Geometric constraints == === Define two constraints === The following constrains the bond lengths between atoms 1 and 5, and between atoms 1 and 6. R 1 5 0 R 1 6 0 === Use complex coordinates === Consider, for instance, the {{TAG|ICONST}} file with the following lines: R 1 6 0 R 1 5 0 S 1 -1 0 The first two lines define two primitive coordinates - bonds between the atoms <math>1</math> and <math>6</math>, and between the atoms <math>1</math> and <math>5</ma...")
• 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")