Template:Tutorial: Difference between revisions
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| atoms:molecules = [https://www.vasp.at/tutorials/latest/molecules/ {{{2|Atoms and molecules}}}] | | atoms:molecules = [https://www.vasp.at/tutorials/latest/molecules/ {{{2|Atoms and molecules}}}] | ||
| atoms:molecules:part1 = [https://www.vasp.at/tutorials/latest/molecules/part1/ {{{2|Atoms and molecules - Part 1: Introduction to VASP}}}] | | atoms:molecules:part1 = [https://www.vasp.at/tutorials/latest/molecules/part1/ {{{2|Atoms and molecules - Part 1: Introduction to VASP}}}] | ||
| atoms:molecules:e01 = [https://www.vasp.at/tutorials/latest/molecules/part1/#e01 | | atoms:molecules:e01 = [https://www.vasp.at/tutorials/latest/molecules/part1/#e01 {{{2|Atoms and molecules - 1 Isolated oxygen atom}}}] | ||
| atoms:molecules:e02 = [https://www.vasp.at/tutorials/latest/molecules/part1/#e02 | | atoms:molecules:e02 = [https://www.vasp.at/tutorials/latest/molecules/part1/#e02 {{{2|Atoms and molecules - 2 Spin-polarized oxygen atom}}}] | ||
| atoms:molecules:e03 = [https://www.vasp.at/tutorials/latest/molecules/part1/#e03 | | atoms:molecules:e03 = [https://www.vasp.at/tutorials/latest/molecules/part1/#e03 {{{2|Atoms and molecules - 3 Spin-polarized oxygen atom with low symmetry}}}] | ||
| atoms:molecules:part2 = [https://www.vasp.at/tutorials/latest/molecules/part2/ {{{2|Atoms and molecules - Part 2: Molecules in VASP}}}] | | atoms:molecules:part2 = [https://www.vasp.at/tutorials/latest/molecules/part2/ {{{2|Atoms and molecules - Part 2: Molecules in VASP}}}] | ||
| atoms:molecules:e04 = [https://www.vasp.at/tutorials/latest/molecules/part2/#molecules-e04 | | atoms:molecules:e04 = [https://www.vasp.at/tutorials/latest/molecules/part2/#molecules-e04 {{{2|Atoms and molecules - 4 Bond length of the O2 molecule}}}] | ||
| atoms:molecules:e05 = [https://www.vasp.at/tutorials/latest/molecules/part2/#molecules-e05 | | atoms:molecules:e05 = [https://www.vasp.at/tutorials/latest/molecules/part2/#molecules-e05 {{{2|Atoms and molecules - 5 Bond length of carbon monoxide}}}] | ||
| atoms:molecules:e06 = [https://www.vasp.at/tutorials/latest/molecules/part2/#molecules-e06 | | atoms:molecules:e06 = [https://www.vasp.at/tutorials/latest/molecules/part2/#molecules-e06 {{{2|Atoms and molecules - 6 Carbon monoxide vibration}}}] | ||
| atoms:molecules:e07 = [https://www.vasp.at/tutorials/latest/molecules/part2/#molecules-e07 | | atoms:molecules:e07 = [https://www.vasp.at/tutorials/latest/molecules/part2/#molecules-e07 {{{2|Atoms and molecules - 7 Partial density of states of the CO molecule}}}] | ||
| atoms:molecules:part3 = [https://www.vasp.at/tutorials/latest/molecules/part3/ {{{2|Atoms and molecules - Part 3: Water}}}] | | atoms:molecules:part3 = [https://www.vasp.at/tutorials/latest/molecules/part3/ {{{2|Atoms and molecules - Part 3: Water}}}] | ||
| atoms:molecules:e08 = [https://www.vasp.at/tutorials/latest/molecules/part3/#molecules-e08 | | atoms:molecules:e08 = [https://www.vasp.at/tutorials/latest/molecules/part3/#molecules-e08 {{{2|Atoms and molecules - 8 Bond length in H2O}}}] | ||
| atoms:molecules:e09 = [https://www.vasp.at/tutorials/latest/molecules/part3/#molecules-e09 | | atoms:molecules:e09 = [https://www.vasp.at/tutorials/latest/molecules/part3/#molecules-e09 {{{2|Atoms and molecules - 9 Energy cutoff for H2O}}}] | ||
| atoms:molecules:e10 = [https://www.vasp.at/tutorials/latest/molecules/part3/#molecules-e10 | | atoms:molecules:e10 = [https://www.vasp.at/tutorials/latest/molecules/part3/#molecules-e10 {{{2|Atoms and molecules - 10 H2O vibration frequency}}}] | ||
| atoms:molecules:e11 = [https://www.vasp.at/tutorials/latest/molecules/part3/#molecules-e11 | | atoms:molecules:e11 = [https://www.vasp.at/tutorials/latest/molecules/part3/#molecules-e11 {{{2|Atoms and molecules - 11 H2O pair-correlation function}}}] | ||
| bulk = [https://www.vasp.at/tutorials/latest/bulk/ {{{2|Bulk}}}] | | bulk = [https://www.vasp.at/tutorials/latest/bulk/ {{{2|Bulk}}}] | ||
| bulk:part1 = [https://www.vasp.at/tutorials/latest/bulk/part1/ {{{2|Bulk - Part 1: Silicon as a typical bulk material}}}] | | bulk:part1 = [https://www.vasp.at/tutorials/latest/bulk/part1/ {{{2|Bulk - Part 1: Silicon as a typical bulk material}}}] | ||
| bulk:e01 = [https://www.vasp.at/tutorials/latest/bulk/part1/#bulk-e01 | | bulk:e01 = [https://www.vasp.at/tutorials/latest/bulk/part1/#bulk-e01 {{{2|Atoms and molecules - 1 Lattice constant for face-centered-cubic silicon}}}] | ||
| bulk:e02 = [https://www.vasp.at/tutorials/latest/bulk/part1/#bulk-e02 | | bulk:e02 = [https://www.vasp.at/tutorials/latest/bulk/part1/#bulk-e02 {{{2|Atoms and molecules - 2 Density of states for face-centered-cubic silicon}}}] | ||
| bulk:e03 = [https://www.vasp.at/tutorials/latest/bulk/part1/#bulk-e03 | | bulk:e03 = [https://www.vasp.at/tutorials/latest/bulk/part1/#bulk-e03 {{{2|Atoms and molecules - 3 Band structure for face-centered-cubic silicon}}}] | ||
| bulk:part2 = [https://www.vasp.at/tutorials/latest/bulk/part2/ {{{2|Bulk - Part 2: More silicon}}}] | | bulk:part2 = [https://www.vasp.at/tutorials/latest/bulk/part2/ {{{2|Bulk - Part 2: More silicon}}}] | ||
| bulk:e04 = [https://www.vasp.at/tutorials/latest/bulk/part2/#bulk-e04 | | bulk:e04 = [https://www.vasp.at/tutorials/latest/bulk/part2/#bulk-e04 {{{2|Atoms and molecules - 4 Lattice constant, density of states and band structure for cubic-diamond silicon}}}] | ||
| bulk:e05 = [https://www.vasp.at/tutorials/latest/bulk/part2/#bulk-e05 | | bulk:e05 = [https://www.vasp.at/tutorials/latest/bulk/part2/#bulk-e05 {{{2|Atoms and molecules - 5 Volume and cell shape for cubic-diamond silicon}}}] | ||
| bulk:e06 = [https://www.vasp.at/tutorials/latest/bulk/part2/#bulk-e06 | | bulk:e06 = [https://www.vasp.at/tutorials/latest/bulk/part2/#bulk-e06 {{{2|Atoms and molecules - 6 Internal coordinates for cubic-diamond silicon}}}] | ||
| bulk:e07 = [https://www.vasp.at/tutorials/latest/bulk/part2/#bulk-e07 | | bulk:e07 = [https://www.vasp.at/tutorials/latest/bulk/part2/#bulk-e07 {{{2|Atoms and molecules - 7 beta-tin structure of silicon}}}] | ||
| bulk:part3 = [https://www.vasp.at/tutorials/latest/bulk/part3/ {{{2|Bulk - Part 3: Spin-polarized bulk systems}}}] | | bulk:part3 = [https://www.vasp.at/tutorials/latest/bulk/part3/ {{{2|Bulk - Part 3: Spin-polarized bulk systems}}}] | ||
| bulk:e08 = [https://www.vasp.at/tutorials/latest/bulk/part3/#bulk-e08 | | bulk:e08 = [https://www.vasp.at/tutorials/latest/bulk/part3/#bulk-e08 {{{2|Atoms and molecules - 8 Spin-polarized face-centered-cubic nickel}}}] | ||
| bulk:e09 = [https://www.vasp.at/tutorials/latest/bulk/part3/#bulk-e09 | | bulk:e09 = [https://www.vasp.at/tutorials/latest/bulk/part3/#bulk-e09 {{{2|Atoms and molecules - 9 Bandgap and magnetic moment of nickel monoxide}}}] | ||
| bulk:part4 = [https://www.vasp.at/tutorials/latest/bulk/part4/ {{{2|Bulk - Part 4: Van der Waals forces}}}] | | bulk:part4 = [https://www.vasp.at/tutorials/latest/bulk/part4/ {{{2|Bulk - Part 4: Van der Waals forces}}}] | ||
| bulk:e10 = [https://www.vasp.at/tutorials/latest/bulk/part4/#bulk-e10 | | bulk:e10 = [https://www.vasp.at/tutorials/latest/bulk/part4/#bulk-e10 {{{2|Atoms and molecules - 10 Interlayer binding in graphite using the Tkatchenko-Scheffler method}}}] | ||
| bulk:e11 = [https://www.vasp.at/tutorials/latest/bulk/part4/#bulk-e11 | | bulk:e11 = [https://www.vasp.at/tutorials/latest/bulk/part4/#bulk-e11 {{{2|Atoms and molecules - 11 Interlayer distance in graphite}}}] | ||
| magnetism = [https://www.vasp.at/tutorials/latest/magnetism/ {{{2|Magnetism}}}] | | magnetism = [https://www.vasp.at/tutorials/latest/magnetism/ {{{2|Magnetism}}}] | ||
| magnetism:part1 = [https://www.vasp.at/tutorials/latest/magnetism/part1/ {{{2|Magnetism - Part 1: Spin‑polarized calculations}}}] | | magnetism:part1 = [https://www.vasp.at/tutorials/latest/magnetism/part1/ {{{2|Magnetism - Part 1: Spin‑polarized calculations}}}] | ||
| magnetism:e01 = [https://www.vasp.at/tutorials/latest/magnetism/part1/#mag-e01 | | magnetism:e01 = [https://www.vasp.at/tutorials/latest/magnetism/part1/#mag-e01 {{{2|Magnetism - 1 Density of states and band structure for ferromagnetic HCP Co}}}] | ||
| magnetism:e02 = [https://www.vasp.at/tutorials/latest/magnetism/part1/#mag-e02 | | magnetism:e02 = [https://www.vasp.at/tutorials/latest/magnetism/part1/#mag-e02 {{{2|Magnetism - 2 Magnetic unit cell of AFM BCC Cr}}}] | ||
| magnetism:e03 = [https://www.vasp.at/tutorials/latest/magnetism/part1/#mag-e03 | | magnetism:e03 = [https://www.vasp.at/tutorials/latest/magnetism/part1/#mag-e03 {{{2|Magnetism - 3 DOS of E<sub>g</sub> and t<sub>2g</sub> orbitals in AFM NiO}}}] | ||
| magnetism:e04 = [https://www.vasp.at/tutorials/latest/magnetism/part1/#mag-e04 | | magnetism:e04 = [https://www.vasp.at/tutorials/latest/magnetism/part1/#mag-e04 {{{2|Magnetism - 4 Including on‑site Coulomb interaction and pseudopotential selection for NiO relaxation}}}] | ||
| magnetism:part2 = [https://www.vasp.at/tutorials/latest/magnetism/part2/ {{{2|Magnetism - Part 2: Energy differences comparing collinear magnetic structures}}}] | | magnetism:part2 = [https://www.vasp.at/tutorials/latest/magnetism/part2/ {{{2|Magnetism - Part 2: Energy differences comparing collinear magnetic structures}}}] | ||
| magnetism:e05 = [https://www.vasp.at/tutorials/latest/magnetism/part2/#mag-e05 | | magnetism:e05 = [https://www.vasp.at/tutorials/latest/magnetism/part2/#mag-e05 {{{2|Magnetism - 5 Heisenberg model for NiO using DFT+U}}}] | ||
| magnetism:e06 = [https://www.vasp.at/tutorials/latest/magnetism/part2/#mag-e06 | | magnetism:e06 = [https://www.vasp.at/tutorials/latest/magnetism/part2/#mag-e06 {{{2|Magnetism - 6 Breaking space‑group symmetry by introducing spin‑orbit coupling for BCC Fe bulk}}}] | ||
| magnetism:e07 = [https://www.vasp.at/tutorials/latest/magnetism/part2/#mag-e07 | | magnetism:e07 = [https://www.vasp.at/tutorials/latest/magnetism/part2/#mag-e07 {{{2|Magnetism - 7 Magnetic anisotropy in FeO}}}] | ||
| md: | | md = [https://www.vasp.at/tutorials/latest/md {{{2|Molecular dynamics}}}] | ||
| md:part2 = [https://www.vasp.at/tutorials/latest/md/part2/ {{{2|Molecular dynamics - | | md:part1 = [https://www.vasp.at/tutorials/latest/md/part1 {{{2|Molecular dynamics - Part 1: Melting silicon}}}] | ||
| md:part3 = [https://www.vasp.at/tutorials/latest/md/part3 | | md:e01 = [https://www.vasp.at/tutorials/latest/md/part1/#MD-e01 {{{2|Molecular dynamics - 1 Solid cubic‑diamond silicon}}}] | ||
| mlff = [https://www.vasp.at/tutorials/latest/mlff | | md:e02 = [https://www.vasp.at/tutorials/latest/md/part1/#MD-e02 {{{2|Molecular dynamics - 2 Melting silicon}}}] | ||
| mlff:part1 = [https://www.vasp.at/tutorials/latest/mlff/part1/ {{{2|Machine-learned force fields - | | md:e03 = [https://www.vasp.at/tutorials/latest/md/part1/#MD-e03 {{{2|Molecular dynamics - 3 Monitoring molecular geometry}}}] | ||
| surface = [https://www.vasp.at/tutorials/latest/surface/ {{{2|Surfaces}}}] | | md:part2 = [https://www.vasp.at/tutorials/latest/md/part2 {{{2|Molecular dynamics - Part 2: Machine learning force fields}}}] | ||
| surface:part1 = [https://www.vasp.at/tutorials/latest/surface/part1/ {{{2|Surfaces - | | md:e04 = [https://www.vasp.at/tutorials/latest/md/part2/#MD-e04 {{{2|Molecular dynamics - 4 Machine learning force fields}}}] | ||
| surface:part2 = [https://www.vasp.at/tutorials/latest/surface/part2 | | md:e05 = [https://www.vasp.at/tutorials/latest/md/part2/#MD-e05 {{{2|Molecular dynamics - 5 Testing force fields with ionic relaxation}}}] | ||
| surface:part3 = [https://www.vasp.at/tutorials/latest/surface/part3/ {{{2|Surfaces - | | md:e06 = [https://www.vasp.at/tutorials/latest/md/part2/#MD-e06 {{{2|Molecular dynamics - 6 Lattice constant and cell volume as ensemble averages}}}] | ||
| md:e07 = [https://www.vasp.at/tutorials/latest/md/part2/#MD-e07 {{{2|Molecular dynamics - 7 Transferability of machine-learned force fields and thermal expansion coefficient}}}] | |||
| md:part3 = [https://www.vasp.at/tutorials/latest/md/part3 {{{2|Molecular dynamics - Part 3: Substitution reaction of chloromethane by a chloride ion}}}] | |||
| md:e08 = [https://www.vasp.at/tutorials/latest/md/part3/#MD-e08 {{{2|Molecular dynamics - 8 Slow-growth simulation of the free-energy profile}}}] | |||
| md:e09 = [https://www.vasp.at/tutorials/latest/md/part3/#MD-e09 {{{2|Molecular dynamics - 9 Probability distribution of the reactant state}}}] | |||
| md:e10 = [https://www.vasp.at/tutorials/latest/md/part3/#MD-e10 {{{2|Molecular dynamics - 10 Average velocity at the transition state}}}] | |||
| mlff = [https://www.vasp.at/tutorials/latest/mlff {{{2|Machine-learned force fields}}}] | |||
| mlff:part1 = [https://www.vasp.at/tutorials/latest/mlff/part1 {{{2|MLFF - Part 1: Error analysis and hyperparameter optimization of machine-learned force fields}}}] | |||
| mlff:e01 = [https://www.vasp.at/tutorials/latest/mlff/part1/#MLFF-e01 {{{2|Machine-learned force fields - 1 Training-set and test-set error analysis}}}] | |||
| mlff:e02 = [https://www.vasp.at/tutorials/latest/mlff/part1/#MLFF-e02 {{{2|Machine-learned force fields - 2 Optimize the accuracy by hyperparameter tuning}}}] | |||
| mlff:e03 = [https://www.vasp.at/tutorials/latest/mlff/part1/#MLFF-e03 {{{2|Machine-learned force fields - 3 Timing and optimization of MLFF performance}}}] | |||
| mlff:e04 = [https://www.vasp.at/tutorials/latest/mlff/part1/#MLFF-e04 {{{2|Machine-learned force fields - 4 Using the optimized MLFF model for production runs}}}] | |||
| surface = [https://www.vasp.at/tutorials/latest/surface {{{2|Surfaces}}}] | |||
| surface:part1 = [https://www.vasp.at/tutorials/latest/surface/part1 {{{2|Surfaces - Part 1: A nickel surface}}}] | |||
| surface:e01 = [https://www.vasp.at/tutorials/latest/surface/part1/#surface-e01 {{{2|Surfaces - 1 Building the surface slab}}}] | |||
| surface:e02 = [https://www.vasp.at/tutorials/latest/surface/part1/#surface-e02 {{{2|Surfaces - 2 Convergence tests for slab thickness and k-points}}}] | |||
| surface:e03 = [https://www.vasp.at/tutorials/latest/surface/part1/#surface-e03 {{{2|Surfaces - 3 Relaxation of the surface layers}}}] | |||
| surface:e04 = [https://www.vasp.at/tutorials/latest/surface/part1/#surface-e04 {{{2|Surfaces - 4 Calculating surface energies}}}] | |||
| surface:part2 = [https://www.vasp.at/tutorials/latest/surface/part2 {{{2|Surfaces - Part 2: A CO molecule adsorbed on a nickel surface}}}] | |||
| surface:e05 = [https://www.vasp.at/tutorials/latest/surface/part2/#surface-e05 {{{2|Surfaces - 5 Adsorption site selection and initial geometry}}}] | |||
| surface:e06 = [https://www.vasp.at/tutorials/latest/surface/part2/#surface-e06 {{{2|Surfaces - 6 Adsorption energy calculation}}}] | |||
| surface:e07 = [https://www.vasp.at/tutorials/latest/surface/part2/#surface-e07 {{{2|Surfaces - 7 Charge density difference and Bader analysis}}}] | |||
| surface:e08 = [https://www.vasp.at/tutorials/latest/surface/part3/#surface-e08 {{{2|Surfaces - 8 Simulating STM images of Ni surface}}}] | |||
| surface:part3 = [https://www.vasp.at/tutorials/latest/surface/part3 {{{2|Surfaces - Part 3: STM simulations}}}] | |||
| surface:e09 = [https://www.vasp.at/tutorials/latest/surface/part3/#surface-e09 {{{2|Surfaces - 9 Analyzing STM contrast for adsorbed CO}}}] | |||
| surface:e10 = [https://www.vasp.at/tutorials/latest/surface/part3/#surface-e10 {{{2|Surfaces - 10 Comparison with experimental STM images}}}] | |||
| ts = [https://www.vasp.at/tutorials/latest/transition_states/ {{{2|Transition states}}}] | | ts = [https://www.vasp.at/tutorials/latest/transition_states/ {{{2|Transition states}}}] | ||
| ts:part1 = [https://www.vasp.at/tutorials/latest/transition_states/part1/ {{{2|Transition states - Part 1: Basic transition states}}}] | | ts:part1 = [https://www.vasp.at/tutorials/latest/transition_states/part1/ {{{2|Transition states - Part 1: Basic transition states}}}] | ||
Revision as of 16:24, 18 March 2026
Template:Tutorial
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