Template:Tutorial: Difference between revisions

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  | 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 {{{2|Atoms and molecules - 1 Lattice constant for face-centered-cubic silicon}}}]
  | bulk:e01 = [https://www.vasp.at/tutorials/latest/bulk/part1/#bulk-e01 {{{2|Bulk - 1 Lattice constant for face-centered-cubic silicon}}}]
  | 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:e02 = [https://www.vasp.at/tutorials/latest/bulk/part1/#bulk-e02 {{{2|Bulk - 2 Density of states for face-centered-cubic silicon}}}]
  | 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:e03 = [https://www.vasp.at/tutorials/latest/bulk/part1/#bulk-e03 {{{2|Bulk - 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 {{{2|Atoms and molecules - 4 Lattice constant, density of states and band structure for cubic-diamond silicon}}}]
  | bulk:e04 = [https://www.vasp.at/tutorials/latest/bulk/part2/#bulk-e04 {{{2|Bulk - 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 {{{2|Atoms and molecules - 5 Volume and cell shape for cubic-diamond silicon}}}]
  | bulk:e05 = [https://www.vasp.at/tutorials/latest/bulk/part2/#bulk-e05 {{{2|Bulk - 5 Volume and cell shape for cubic-diamond silicon}}}]
  | bulk:e06 = [https://www.vasp.at/tutorials/latest/bulk/part2/#bulk-e06 {{{2|Atoms and molecules - 6 Internal coordinates for cubic-diamond silicon}}}]
  | bulk:e06 = [https://www.vasp.at/tutorials/latest/bulk/part2/#bulk-e06 {{{2|Bulk - 6 Internal coordinates for cubic-diamond silicon}}}]
  | bulk:e07 = [https://www.vasp.at/tutorials/latest/bulk/part2/#bulk-e07 {{{2|Atoms and molecules - 7 beta-tin structure of silicon}}}]
  | bulk:e07 = [https://www.vasp.at/tutorials/latest/bulk/part2/#bulk-e07 {{{2|Bulk - 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 {{{2|Atoms and molecules - 8 Spin-polarized face-centered-cubic nickel}}}]
  | bulk:e08 = [https://www.vasp.at/tutorials/latest/bulk/part3/#bulk-e08 {{{2|Bulk - 8 Spin-polarized face-centered-cubic nickel}}}]
  | 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:e09 = [https://www.vasp.at/tutorials/latest/bulk/part3/#bulk-e09 {{{2|Bulk - 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 {{{2|Atoms and molecules - 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|Atoms and molecules - 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}}}]
  | 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: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 {{{2|Magnetism - 2 Magnetic unit cell of AFM BCC Cr}}}]
  | 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 {{{2|Magnetism - 3 DOS of E<sub>g</sub> and t<sub>2g</sub> orbitals in AFM NiO}}}]
  | 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 {{{2|Magnetism - 4 Including on‑site Coulomb interaction and pseudopotential selection for NiO relaxation}}}]
  | 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 {{{2|Magnetism - 5 Heisenberg model for NiO using DFT+U}}}]
  | 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 {{{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 69: Line 69:
  | 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}}}]
  | surface:e01 = [https://www.vasp.at/tutorials/latest/surface/part1/#surface-e01 {{{2|Surfaces - 1 Building the surface slab}}}]
  | surface:e01 = [https://www.vasp.at/tutorials/latest/surface/part1/#surface-e01 {{{2|Surfaces - 1 Relaxation energy of nickel (100) surface}}}]
  | surface:e02 = [https://www.vasp.at/tutorials/latest/surface/part1/#surface-e02 {{{2|Surfaces - 2 Convergence tests for slab thickness and k-points}}}]
  | surface:e02 = [https://www.vasp.at/tutorials/latest/surface/part1/#surface-e02 {{{2|Surfaces - 2 Local density of states of nickel (100) surface}}}]
  | surface:e03 = [https://www.vasp.at/tutorials/latest/surface/part1/#surface-e03 {{{2|Surfaces - 3 Relaxation of the surface layers}}}]
  | surface:e03 = [https://www.vasp.at/tutorials/latest/surface/part1/#surface-e03 {{{2|Surfaces - 3 Band structure of nickel (100) surface}}}]
  | surface:e04 = [https://www.vasp.at/tutorials/latest/surface/part1/#surface-e04 {{{2|Surfaces - 4 Calculating surface energies}}}]
  | surface:e04 = [https://www.vasp.at/tutorials/latest/surface/part1/#surface-e04 {{{2|Surfaces - 4 Relaxation of nickel (111) surface}}}]
  | surface:part2 = [https://www.vasp.at/tutorials/latest/surface/part2 {{{2|Surfaces - Part 2: A CO molecule adsorbed on a nickel surface}}}]
  | 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:e05 = [https://www.vasp.at/tutorials/latest/surface/part2/#surface-e05 {{{2|Surfaces - 5 CO on Ni (111) surface relaxation}}}]
  | surface:e06 = [https://www.vasp.at/tutorials/latest/surface/part2/#surface-e06 {{{2|Surfaces - 6 Adsorption energy calculation}}}]
  | surface:e06 = [https://www.vasp.at/tutorials/latest/surface/part2/#surface-e06 {{{2|Surfaces - 6 Adsorption energy and work function of CO on Ni (111)}}}]
  | surface:e07 = [https://www.vasp.at/tutorials/latest/surface/part2/#surface-e07 {{{2|Surfaces - 7 Charge density difference and Bader analysis}}}]
  | surface:e07 = [https://www.vasp.at/tutorials/latest/surface/part2/#surface-e07 {{{2|Surfaces - 7 Partial DOS of CO on Ni (111)}}}]
  | surface:e08 = [https://www.vasp.at/tutorials/latest/surface/part3/#surface-e08 {{{2|Surfaces - 8 Simulating STM images of Ni surface}}}]
  | surface:e08 = [https://www.vasp.at/tutorials/latest/surface/part2/#surface-e08 {{{2|Surfaces - 8 Vibrational frequencies of CO on Ni (111)}}}]
  | surface:part3 = [https://www.vasp.at/tutorials/latest/surface/part3 {{{2|Surfaces - Part 3: STM simulations}}}]
  | 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: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 Comparison with experimental STM images}}}]
  | surface:e10 = [https://www.vasp.at/tutorials/latest/surface/part3/#surface-e10 {{{2|Surfaces - 10 Constant current STM simulation of graphene}}}]
  | ts = [https://www.vasp.at/tutorials/latest/transition_states/ {{{2|Transition states}}}]
  | transition_states = [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}}}]
| transition_states:part1 = [https://www.vasp.at/tutorials/latest/transition_states/part1 {{{2|Transition States - Part 1: Basic transition states}}}]
  | ts:part2 = [https://www.vasp.at/tutorials/latest/transition_states/part2/ {{{2|Transition states - Part 2: Static approaches}}}]
  | transition_states:e01 = [https://www.vasp.at/tutorials/latest/transition_states/part1/#transition_states-e01 {{{2|Transition States - 1 Reaction path with nudged elastic band}}}]
  | ts:part3 = [https://www.vasp.at/tutorials/latest/transition_states/part3/ {{{2|Transition states - Part 3: Dynamic approaches}}}]
| transition_states:e02 = [https://www.vasp.at/tutorials/latest/transition_states/part1/#transition_states-e02 {{{2|Transition States - 2 Improved dimer method}}}]
  | hybrids = [https://www.vasp.at/tutorials/latest/hybrids/ {{{2|Hybrid functionals}}}]
| transition_states:e03 = [https://www.vasp.at/tutorials/latest/transition_states/part1/#transition_states-e03 {{{2|Transition States - 3 H2/Cu(111) elbow plot}}}]
  | hybrids:part1 = [https://www.vasp.at/tutorials/latest/hybrids/part1/ {{{2|Hybrid functionals - Part 1: An overview of available functionals}}}]
| transition_states:e04 = [https://www.vasp.at/tutorials/latest/transition_states/part1/#transition_states-e04 {{{2|Transition States - 4 Intrinsic reaction coordinates: SN2}}}]
| transition_states:part2 = [https://www.vasp.at/tutorials/latest/transition_states/part2 {{{2|Transition States - Part 2: Static approaches}}}]
| transition_states:e05 = [https://www.vasp.at/tutorials/latest/transition_states/part2/#transition_states-e05 {{{2|Transition States - 5 Vibrational analysis}}}]
| transition_states:e06 = [https://www.vasp.at/tutorials/latest/transition_states/part2/#transition_states-e06 {{{2|Transition States - 6 Optimizing transition state}}}]
  | transition_states:e07 = [https://www.vasp.at/tutorials/latest/transition_states/part2/#transition_states-e07 {{{2|Transition States - 7 Saddle point}}}]
| transition_states:e08 = [https://www.vasp.at/tutorials/latest/transition_states/part2/#transition_states-e08 {{{2|Transition States - 8 Reaction pathway}}}]
| transition_states:e09 = [https://www.vasp.at/tutorials/latest/transition_states/part2/#transition_states-e09 {{{2|Transition States - 9 Reaction thermodynamics - static}}}]
| transition_states:part3 = [https://www.vasp.at/tutorials/latest/transition_states/part3 {{{2|Transition States - Part 3: Dynamic approaches}}}]
  | transition_states:e10 = [https://www.vasp.at/tutorials/latest/transition_states/part3/#transition_states-e10 {{{2|Transition States - 10 Defining 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}}}]  
  | 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:e01 = [https://www.vasp.at/tutorials/latest/hybrids/part1/#hybrids-e01 {{{2|Hybrids - 1 Band gap of Si with the Perdew‑Burke‑Ernzerhof (PBE) and PBE0 functionals}}}]
| hybrids:e02 = [https://www.vasp.at/tutorials/latest/hybrids/part1/#hybrids-e02 {{{2|Hybrids - 2 Band gap of Ar with the PBE and B3LYP functionals and the Hartree‑Fock (HF) method}}}]
| 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}}}]
 
  | 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}}}]
  | response:part1 = [https://www.vasp.at/tutorials/latest/response/part1/ {{{2|Linear response - Part 1}}}]

Revision as of 16:32, 18 March 2026

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