Template:Tutorial: Difference between revisions
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| atoms:molecules:e10 = [https://www.vasp.at/tutorials/latest/molecules/part3/#molecules-e10 {{{2|Atoms and molecules - 10 H2O vibration frequency}}}] | | 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 {{{2|Atoms and molecules - 11 H2O pair-correlation function}}}] | | 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}}}] | ||
| Line 37: | Line 38: | ||
| bulk:e10 = [https://www.vasp.at/tutorials/latest/bulk/part4/#bulk-e10 {{{2|Bulk - 10 Interlayer binding in graphite using the Tkatchenko-Scheffler method}}}] | | bulk:e10 = [https://www.vasp.at/tutorials/latest/bulk/part4/#bulk-e10 {{{2|Bulk - 10 Interlayer binding in graphite using the Tkatchenko-Scheffler method}}}] | ||
| bulk:e11 = [https://www.vasp.at/tutorials/latest/bulk/part4/#bulk-e11 {{{2|Bulk - 11 Interlayer distance in graphite}}}] | | bulk:e11 = [https://www.vasp.at/tutorials/latest/bulk/part4/#bulk-e11 {{{2|Bulk - 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}}}] | ||
| Line 47: | Line 49: | ||
| 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: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 {{{2|Magnetism - 7 Magnetic anisotropy in FeO}}}] | | magnetism:e07 = [https://www.vasp.at/tutorials/latest/magnetism/part2/#mag-e07 {{{2|Magnetism - 7 Magnetic anisotropy in FeO}}}] | ||
| md = [https://www.vasp.at/tutorials/latest/md {{{2|Molecular dynamics}}}] | | md = [https://www.vasp.at/tutorials/latest/md {{{2|Molecular dynamics}}}] | ||
| md:part1 = [https://www.vasp.at/tutorials/latest/md/part1 {{{2|Molecular dynamics - Part 1: Melting silicon}}}] | | md:part1 = [https://www.vasp.at/tutorials/latest/md/part1 {{{2|Molecular dynamics - Part 1: Melting silicon}}}] | ||
| Line 61: | Line 64: | ||
| md:e09 = [https://www.vasp.at/tutorials/latest/md/part3/#MD-e09 {{{2|Molecular dynamics - 9 Probability distribution of the reactant state}}}] | | 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}}}] | | 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 = [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:part1 = [https://www.vasp.at/tutorials/latest/mlff/part1 {{{2|MLFF - Part 1: Error analysis and hyperparameter optimization of machine-learned force fields}}}] | ||
| Line 67: | Line 71: | ||
| 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: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}}}] | | 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 = [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:part1 = [https://www.vasp.at/tutorials/latest/surface/part1 {{{2|Surfaces - Part 1: A nickel surface}}}] | ||
| Line 81: | Line 86: | ||
| surface:e09 = [https://www.vasp.at/tutorials/latest/surface/part3/#surface-e09 {{{2|Surfaces - 9 Constant height STM simulation of a graphite 0001 surface}}}] | | surface:e09 = [https://www.vasp.at/tutorials/latest/surface/part3/#surface-e09 {{{2|Surfaces - 9 Constant height STM simulation of a graphite 0001 surface}}}] | ||
| surface:e10 = [https://www.vasp.at/tutorials/latest/surface/part3/#surface-e10 {{{2|Surfaces - 10 Constant current STM simulation of graphene}}}] | | surface:e10 = [https://www.vasp.at/tutorials/latest/surface/part3/#surface-e10 {{{2|Surfaces - 10 Constant current STM simulation of graphene}}}] | ||
| transition_states = [https://www.vasp.at/tutorials/latest/transition_states/ {{{2|Transition States}}}] | | transition_states = [https://www.vasp.at/tutorials/latest/transition_states/ {{{2|Transition States}}}] | ||
| transition_states:part1 = [https://www.vasp.at/tutorials/latest/transition_states/part1 {{{2|Transition States - Part 1: Basic transition states}}}] | | transition_states:part1 = [https://www.vasp.at/tutorials/latest/transition_states/part1 {{{2|Transition States - Part 1: Basic transition states}}}] | ||
| Line 97: | Line 103: | ||
| transition_states:e11 = [https://www.vasp.at/tutorials/latest/transition_states/part3/#transition_states-e11 {{{2|Transition States - 11 Validation of the reaction coordinate}}}] | | transition_states:e11 = [https://www.vasp.at/tutorials/latest/transition_states/part3/#transition_states-e11 {{{2|Transition States - 11 Validation of the reaction coordinate}}}] | ||
| transition_states:e12 = [https://www.vasp.at/tutorials/latest/transition_states/part3/#transition_states-e12 {{{2|Transition States - 12 Reaction thermodynamics - dynamic}}}] | | transition_states:e12 = [https://www.vasp.at/tutorials/latest/transition_states/part3/#transition_states-e12 {{{2|Transition States - 12 Reaction thermodynamics - dynamic}}}] | ||
| hybrids = [https://www.vasp.at/tutorials/latest/hybrids/ {{{2|Hybrids (Hybrid functionals)}}}] | | hybrids = [https://www.vasp.at/tutorials/latest/hybrids/ {{{2|Hybrids (Hybrid functionals)}}}] | ||
| hybrids:part1 = [https://www.vasp.at/tutorials/latest/hybrids/part1 {{{2|Hybrids - Part 1: An overview of available functionals}}}] | | hybrids:part1 = [https://www.vasp.at/tutorials/latest/hybrids/part1 {{{2|Hybrids - Part 1: An overview of available functionals}}}] | ||
| Line 103: | Line 110: | ||
| hybrids:e03 = [https://www.vasp.at/tutorials/latest/hybrids/part1/#hybrids-e03 {{{2|Hybrids - 3 Band‑gap optimization for MgO for screened hybrid functionals}}}] | | hybrids:e03 = [https://www.vasp.at/tutorials/latest/hybrids/part1/#hybrids-e03 {{{2|Hybrids - 3 Band‑gap optimization for MgO for screened hybrid functionals}}}] | ||
| hybrids:e04 = [https://www.vasp.at/tutorials/latest/hybrids/part1/#hybrids-e04 {{{2|Hybrids - 4 Band structure of CaS with the PBE and HSE06 functionals}}}] | | hybrids:e04 = [https://www.vasp.at/tutorials/latest/hybrids/part1/#hybrids-e04 {{{2|Hybrids - 4 Band structure of CaS with the PBE and HSE06 functionals}}}] | ||
| response = [https://www.vasp.at/tutorials/latest/response/ {{{2|Linear response}}}] | | response = [https://www.vasp.at/tutorials/latest/response/ {{{2|Linear response}}}] | ||
| response:part1 = [https://www.vasp.at/tutorials/latest/response/part1 {{{2|Linear Response - Part 1: Static and frequency-dependent response}}}] | | response:part1 = [https://www.vasp.at/tutorials/latest/response/part1 {{{2|Linear Response - Part 1: Static and frequency-dependent response}}}] | ||
| Line 108: | Line 116: | ||
| response:e02 = [https://www.vasp.at/tutorials/latest/response/part1/#response-e02 {{{2|Linear Response - 2 Static dielectric response within density-functional-perturbation theory}}}] | | response:e02 = [https://www.vasp.at/tutorials/latest/response/part1/#response-e02 {{{2|Linear Response - 2 Static dielectric response within density-functional-perturbation theory}}}] | ||
| response:e03 = [https://www.vasp.at/tutorials/latest/response/part1/#response-e03 {{{2|Linear Response - 3 Frequency-dependent dielectric response}}}] | | response:e03 = [https://www.vasp.at/tutorials/latest/response/part1/#response-e03 {{{2|Linear Response - 3 Frequency-dependent dielectric response}}}] | ||
| gw = [https://www.vasp.at/tutorials/latest/gw/ {{{2|GW approximation)}}}] | | gw = [https://www.vasp.at/tutorials/latest/gw/ {{{2|GW approximation)}}}] | ||
| gw:part1 = [https://www.vasp.at/tutorials/latest/gw/part1 {{{2|GW - Part 1: Introduction}}}] | | gw:part1 = [https://www.vasp.at/tutorials/latest/gw/part1 {{{2|GW - Part 1: Introduction}}}] | ||
| Line 113: | Line 122: | ||
| gw:e01 = [https://www.vasp.at/tutorials/latest/gw/part1/#GW-e01 {{{2|GW approximation - 1 Band gap of Si within the G₀W₀ approximation}}}] | | gw:e01 = [https://www.vasp.at/tutorials/latest/gw/part1/#GW-e01 {{{2|GW approximation - 1 Band gap of Si within the G₀W₀ approximation}}}] | ||
| gw:e02 = [https://www.vasp.at/tutorials/latest/gw/part1/#GW-e02 {{{2|GW approximation - 2 GW₀ band structure using Wannier90 for Si}}}] | | gw:e02 = [https://www.vasp.at/tutorials/latest/gw/part1/#GW-e02 {{{2|GW approximation - 2 GW₀ band structure using Wannier90 for Si}}}] | ||
| bse = [https://www.vasp.at/tutorials/latest/bse/ {{{2|BSE (Bethe‑Salpeter equation)}}}] | | bse = [https://www.vasp.at/tutorials/latest/bse/ {{{2|BSE (Bethe‑Salpeter equation)}}}] | ||
| bse:part1 = [https://www.vasp.at/tutorials/latest/bse/part1 {{{2|BSE - Part 1: BSE fundamentals and simple optical spectra}}}] | | bse:part1 = [https://www.vasp.at/tutorials/latest/bse/part1 {{{2|BSE - Part 1: BSE fundamentals and simple optical spectra}}}] | ||
| Line 129: | Line 139: | ||
| bse:e10 = [https://www.vasp.at/tutorials/latest/bse/part3/#BSE-e10 {{{2|BSE - 10 Exciton analysis}}}] | | bse:e10 = [https://www.vasp.at/tutorials/latest/bse/part3/#BSE-e10 {{{2|BSE - 10 Exciton analysis}}}] | ||
| xas = [https://www.vasp.at/tutorials/latest/xas/ {{{2|X-ray absorption spectroscopy (XAS)}}}] | |||
| xas:part1 = [https://www.vasp.at/tutorials/latest/xas/part1 {{{2|XAS - Part 1: X-ray absorption spectrum of LiCl}}}] | |||
| xas:e01 = [https://www.vasp.at/tutorials/latest/xas/part1/#XAS-e01 {{{2|XAS - 1 Supercell core-hole calculation}}}] | |||
| xas:e02 = [https://www.vasp.at/tutorials/latest/xas/part1/#XAS-e02 {{{2|XAS - 2 Full core-hole calculation}}}] | |||
| xas:part2 = [https://www.vasp.at/tutorials/latest/xas/part2 {{{2|XAS - Part 2: XAS K-edge of LiCl via Bethe-Salpeter equation}}}] | |||
| xas:e03 = [https://www.vasp.at/tutorials/latest/xas/part2/#XAS-e03 {{{2|XAS - 3 Band gap of LiCl within the approximation}}}] | |||
| xas:e04 = [https://www.vasp.at/tutorials/latest/xas/part2/#XAS-e04 {{{2|XAS - 4 X-ray absorption spectra in LiCl via BSE}}}] | |||
| nmr = [https://www.vasp.at/tutorials/latest/nmr/ {{{2|Nuclear magnetic resonance (NMR)}}}] | |||
| nmr:part1 = [https://www.vasp.at/tutorials/latest/nmr/part1 {{{2|NMR - Part 1: Chemical shielding}}}] | |||
| nmr:e01 = [https://www.vasp.at/tutorials/latest/nmr/part1/#NMR-e01 {{{2|NMR - 1 Converging chemical shielding in diamond}}}] | |||
| nmr:e02 = [https://www.vasp.at/tutorials/latest/nmr/part1/#NMR-e02 {{{2|NMR - 2 Mapping the induced current}}}] | |||
| nmr:e03 = [https://www.vasp.at/tutorials/latest/nmr/part1/#NMR-e03 {{{2|NMR - 3 Comparing to experimental chemical shifts}}}] | |||
| nmr:e04 = [https://www.vasp.at/tutorials/latest/nmr/part1/#NMR-e04 {{{2|NMR - 4 Predicting experiment from theory}}}] | |||
| nmr:part2 = [https://www.vasp.at/tutorials/latest/nmr/part2 {{{2|NMR - Part 2: Coupling constants and two-center contributions}}}] | |||
| nmr:e05 = [https://www.vasp.at/tutorials/latest/nmr/part2/#NMR-e05 {{{2|NMR - 5 Hyperfine constant}}}] | |||
| nmr:e06 = [https://www.vasp.at/tutorials/latest/nmr/part2/#NMR-e06 {{{2|NMR - 6 Electric field gradient}}}] | |||
| nmr:e07 = [https://www.vasp.at/tutorials/latest/nmr/part2/#NMR-e07 {{{2|NMR - 7 Quadrupolar coupling constant}}}] | |||
| nmr:e08 = [https://www.vasp.at/tutorials/latest/nmr/part2/#NMR-e08 {{{2|NMR - 8 Two-center shielding contributions}}}] | |||
| nmr:part3 = [https://www.vasp.at/tutorials/latest/nmr/part3 {{{2|NMR - Part 3: Aromaticity}}}] | |||
| nmr:e09 = [https://www.vasp.at/tutorials/latest/nmr/part3/#NMR-e09 {{{2|NMR - 9 NICS - benzene}}}] | |||
| nmr:e10 = [https://www.vasp.at/tutorials/latest/nmr/part3/#NMR-e10 {{{2|NMR - 10 Anti-aromatic current}}}] | |||
| nmr:e11 = [https://www.vasp.at/tutorials/latest/nmr/part3/#NMR-e11 {{{2|NMR - 11 NICS - cyclobutadiene}}}] | |||
| phonon = [https://www.vasp.at/tutorials/latest/phonon/ {{{2|Phonons}}}] | |||
| phonon:part1 = [https://www.vasp.at/tutorials/latest/phonon/part1 {{{2|Phonons - Part 1: Graphene}}}] | |||
| phonon:e01 = [https://www.vasp.at/tutorials/latest/phonon/part1/#phonon-e01 {{{2|Phonons - 1 Static-lattice approximation}}}] | |||
| phonon:e02 = [https://www.vasp.at/tutorials/latest/phonon/part1/#phonon-e02 {{{2|Phonons - 2 Force constants using finite differences}}}] | |||
| phonon:e03 = [https://www.vasp.at/tutorials/latest/phonon/part1/#phonon-e03 {{{2|Phonons - 3 Phonon dispersion}}}] | |||
| phonon:part2 = [https://www.vasp.at/tutorials/latest/phonon/part2 {{{2|Phonons - Part 2: MgO}}}] | |||
| phonon:e04 = [https://www.vasp.at/tutorials/latest/phonon/part2/#phonon-e04 {{{2|Phonons - 4 Lattice parameter}}}] | |||
| phonon:e05 = [https://www.vasp.at/tutorials/latest/phonon/part2/#phonon-e05 {{{2|Phonons - 5 Force constants using finite differences}}}] | |||
| phonon:e06 = [https://www.vasp.at/tutorials/latest/phonon/part2/#phonon-e06 {{{2|Phonons - 6 Phonon dispersion and DOS}}}] | |||
| phonon:e07 = [https://www.vasp.at/tutorials/latest/phonon/part2/#phonon-e07 {{{2|Phonons - 7 Long-range dipole-dipole interaction (LO-TO splitting)}}}] | |||
| phonon:e08 = [https://www.vasp.at/tutorials/latest/phonon/part2/#phonon-e08 {{{2|Phonons - 8 Phonon dispersion and DOS with long-range dipole-dipole treatment (LO-TO splitting)}}}] | |||
| electron_phonon = [https://www.vasp.at/tutorials/latest/electron-phonon/ {{{2|Electron-Phonon Interactions}}}] | |||
| | | electron_phonon:part1 = [https://www.vasp.at/tutorials/latest/electron-phonon/part1 {{{2|Electron-Phonon - Part 1: Bandgap renormalization}}}] | ||
| | | electron_phonon:e01 = [https://www.vasp.at/tutorials/latest/electron-phonon/part1/#electron-phonon-e01 {{{2|Electron-Phonon - 1 Temperature-dependent bandgap renormalization of diamond}}}] | ||
| | | electron_phonon:e02 = [https://www.vasp.at/tutorials/latest/electron-phonon/part1/#electron-phonon-e02 {{{2|Electron-Phonon - 2 Convergence studies of zero-point renormalization for diamond}}}] | ||
| | | electron_phonon:e03 = [https://www.vasp.at/tutorials/latest/electron-phonon/part1/#electron-phonon-e03 {{{2|Electron-Phonon - 3 Bandgap renormalization of a polar material: MgO}}}] | ||
| | | electron_phonon:part2 = [https://www.vasp.at/tutorials/latest/electron-phonon/part2 {{{2|Electron-Phonon - Part 2: One-shot and supercell methods}}}] | ||
| | | electron_phonon:e04 = [https://www.vasp.at/tutorials/latest/electron-phonon/part2/#electron-phonon-e04 {{{2|Electron-Phonon - 4 One-shot calculation in diamond}}}] | ||
| | | electron_phonon:e05 = [https://www.vasp.at/tutorials/latest/electron-phonon/part2/#electron-phonon-e05 {{{2|Electron-Phonon - 5 Supercell convergence of one-shot method within diamond}}}] | ||
| | | electron_phonon:e06 = [https://www.vasp.at/tutorials/latest/electron-phonon/part2/#electron-phonon-e06 {{{2|Electron-Phonon - 6 Temperature dependence of the bandgap in diamond}}}] | ||
| | | electron_phonon:e07 = [https://www.vasp.at/tutorials/latest/electron-phonon/part2/#electron-phonon-e07 {{{2|Electron-Phonon - 7 Monte Carlo sampling vs one-shot in diamond}}}] | ||
| | | electron_phonon:part3 = [https://www.vasp.at/tutorials/latest/electron-phonon/part3 {{{2|Electron-Phonon - Part 3: Matrix elements and bandstructure}}}] | ||
| | | electron_phonon:e08 = [https://www.vasp.at/tutorials/latest/electron-phonon/part3/#electron-phonon-e08 {{{2|Electron-Phonon - 8 ELPH_DRIVER tag to obtain the electron-phonon matrix elements + visualization}}}] | ||
| | | electron_phonon:e09 = [https://www.vasp.at/tutorials/latest/electron-phonon/part3/#electron-phonon-e09 {{{2|Electron-Phonon - 9 Bandstructure of C diamond}}}] | ||
| | | electron_phonon:e10 = [https://www.vasp.at/tutorials/latest/electron-phonon/part3/#electron-phonon-e10 {{{2|Electron-Phonon - 10 Dielectric properties for polar materials: MgO}}}] | ||
| | | electron_phonon:part4 = [https://www.vasp.at/tutorials/latest/electron-phonon/part4 {{{2|Electron-Phonon - Part 4: Conductivity}}}] | ||
| | | electron_phonon:e11 = [https://www.vasp.at/tutorials/latest/electron-phonon/part4/#electron-phonon-e11 {{{2|Electron-Phonon - 11 Conductivity using the constant relaxation-time approximation}}}] | ||
| | | electron_phonon:e12 = [https://www.vasp.at/tutorials/latest/electron-phonon/part4/#electron-phonon-e12 {{{2|Electron-Phonon - 12 Conductivity using the self-energy relaxation-time approximation}}}] | ||
| electron_phonon:e13 = [https://www.vasp.at/tutorials/latest/electron-phonon/part4/#electron-phonon-e13 {{{2|Electron-Phonon - 13 The effect of the lattice parameter, density functional, and pseudopotential}}}] | |||
| electron_phonon:part5 = [https://www.vasp.at/tutorials/latest/electron-phonon/part5 {{{2|Electron-Phonon - Part 5: Mobility and thermoelectrics}}}] | |||
| electron_phonon:e14 = [https://www.vasp.at/tutorials/latest/electron-phonon/part5/#electron-phonon-e14 {{{2|Electron-Phonon - 14 Mobility using the constant relaxation-time approximation}}}] | |||
| electron_phonon:e15 = [https://www.vasp.at/tutorials/latest/electron-phonon/part5/#electron-phonon-e15 {{{2|Electron-Phonon - 15 Mobility using the self-energy relaxation-time approximation}}}] | |||
| electron_phonon:e16 = [https://www.vasp.at/tutorials/latest/electron-phonon/part5/#electron-phonon-e16 {{{2|Electron-Phonon - 16 Thermoelectrics and the ZT figure of merit}}}] | |||
}} | }} | ||
Revision as of 16:48, 18 March 2026
Template:Tutorial
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