ICAMM Rennes 2019: Difference between revisions
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*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Basics2.pdf electronic convergence, BZ sampling]: "VASP: The basics(2). electronic convergence, BZ sampling ...". | *[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Basics2.pdf electronic convergence, BZ sampling]: "VASP: The basics(2). electronic convergence, BZ sampling ...". | ||
*[http://www.vasp.at/vasp-workshop/lectures/ | *[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Basics3_Bokdam.pdf structure relaxation, MD]: "VASP: The basics(3). structure relaxation, phonons, MD...". | ||
*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Hybrids.pdf Hybrid functionals]: "VASP: Hybrid functionals". | *[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Hybrids.pdf Hybrid functionals]: "VASP: Hybrid functionals". | ||
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*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Dielectric.pdf Dielectric properties]: "VASP: Dielectric response. Perturbation theory, linear response, and finite electric fields". | *[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Dielectric.pdf Dielectric properties]: "VASP: Dielectric response. Perturbation theory, linear response, and finite electric fields". | ||
*[http://www.vasp.at/vasp-workshop/lectures/ | *[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_RPA_Kaltak.pdf Beyond DFT: RPA]: "VASP: beyond DFT. The Random-Phase-Approximation". | ||
*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_BSE.pdf BSE]: "VASP: Beyond DFT. The Bethe-Salpeter Equation". | *[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_BSE.pdf BSE]: "VASP: Beyond DFT. The Bethe-Salpeter Equation". | ||
*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Magnetism.pdf Magnetism]: "Magnetism: Spin-orbit coupling, magnetic exchange and anisotropy". | *[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Magnetism.pdf Magnetism]: "Magnetism: Spin-orbit coupling, magnetic exchange and anisotropy". | ||
*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_HPC.pdf Performance]: "VASP: running on HPC resources". | |||
== Tutorials == | == Tutorials == | ||
For the beginners: [[Input_and_Output_-_a_short_Intro| A short introduction to the common Input and Output files.]] | |||
*[[Atoms_and_Molecules_-_Tutorial|Atoms and Molecules]] | *[[Atoms_and_Molecules_-_Tutorial|Atoms and Molecules]] | ||
| Line 27: | Line 31: | ||
*[[BSE_-_Tutorial|The Bethe-Salpeter equation]] | *[[BSE_-_Tutorial|The Bethe-Salpeter equation]] | ||
*[[Magnetism_-_Tutorial|Magnetism]] | *[[Magnetism_-_Tutorial|Magnetism]] | ||
== Further Examples == | == Further Examples == | ||
==== | ==== Nudge Elastic Band Method and (constrained) Molecular Dynamics ==== | ||
[[ | *[[Liquid Si - Standard MD]] | ||
[[Adsorption of H2O on TiO2]] | *[[Transition State Search of Ammonia]] | ||
*[[Adsorption of H2O on TiO2]] | |||
==== Magnetism in NiO ==== | ==== Magnetism in NiO ==== | ||
[[NiO GGA]] | *[[NiO GGA]] | ||
[[NiO GGA+U]] | *[[NiO GGA+U]] | ||
[[NiO HSE06]] | *[[NiO HSE06]] | ||
[[Estimation of J magnetic coupling]] | *[[Estimation of J magnetic coupling]] | ||
[[Including the Spin-Orbit Coupling]] | *[[Including the Spin-Orbit Coupling]] | ||
[[Determining the Magnetic Anisotropy]] | *[[Determining the Magnetic Anisotropy]] | ||
[[Constraining the local magnetic moments]] | *[[Constraining the local magnetic moments]] | ||
==== NMR calculations ==== | ==== NMR calculations ==== | ||
[[alpha-SiO2 | *[[alpha-SiO2]] | ||
*[[alpha-AlF3]] | |||
== Miscellaneous == | == Miscellaneous == | ||
:[[ICAMM_Rennes_2019_HOWTO|HOWTO: running the exercises]] | :[[ICAMM_Rennes_2019_HOWTO|HOWTO: running the exercises]] | ||
Latest revision as of 09:16, 29 June 2019
Lectures
- DFT, PW, and PAW: "VASP: The basics(1). DFT, plane waves, PAW, ...".
- electronic convergence, BZ sampling: "VASP: The basics(2). electronic convergence, BZ sampling ...".
- structure relaxation, MD: "VASP: The basics(3). structure relaxation, phonons, MD...".
- Hybrid functionals: "VASP: Hybrid functionals".
- Dielectric properties: "VASP: Dielectric response. Perturbation theory, linear response, and finite electric fields".
- Beyond DFT: RPA: "VASP: beyond DFT. The Random-Phase-Approximation".
- BSE: "VASP: Beyond DFT. The Bethe-Salpeter Equation".
- Magnetism: "Magnetism: Spin-orbit coupling, magnetic exchange and anisotropy".
- Performance: "VASP: running on HPC resources".
Tutorials
For the beginners: A short introduction to the common Input and Output files.
- Atoms and Molecules
- Simple Bulk Systems
- A bit of Surface Science
- Hybrid Functionals
- Optical Properties and Dielectric Response
- The Random-Phase-Approximation: GW and ACFDT
- The Bethe-Salpeter equation
- Magnetism
Further Examples
Nudge Elastic Band Method and (constrained) Molecular Dynamics
Magnetism in NiO
NMR calculations