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Difference between revisions of "ICAMM Rennes 2019"

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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/VASP_lecture_Basics3.pdf structure relaxation, MD]: "VASP: The basics(3). structure relaxation, phonons, MD...".
+
*[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/VASP_lecture_RPA.pdf Beyond DFT: RPA]: "VASP: beyond DFT. The Random-Phase-Approximation".
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*[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".
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*[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]]
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*[[BSE_-_Tutorial|The Bethe-Salpeter equation]]
 
*[[BSE_-_Tutorial|The Bethe-Salpeter equation]]
 
*[[Magnetism_-_Tutorial|Magnetism]]
 
*[[Magnetism_-_Tutorial|Magnetism]]
 +
  
 
== Further Examples ==
 
== Further Examples ==
==== NEB and constrained MD ====
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==== Nudge Elastic Band Method and (constrained) Molecular Dynamics ====
  
[[Transition State Search of Ammonia]]
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*[[Liquid Si - Standard MD]]
  
[[Adsorption of H2O on TiO2]]
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*[[Transition State Search of Ammonia]]
 +
 
 +
*[[Adsorption of H2O on TiO2]]
  
 
==== Magnetism in NiO ====
 
==== Magnetism in NiO ====
  
[[NiO GGA]]
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*[[NiO GGA]]
  
[[NiO GGA+U]]
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*[[NiO GGA+U]]
  
[[NiO HSE06]]
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*[[NiO HSE06]]
  
[[Estimation of J magnetic coupling]]
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*[[Estimation of J magnetic coupling]]
  
[[Including the Spin-Orbit Coupling]]
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*[[Including the Spin-Orbit Coupling]]
  
[[Determining the Magnetic Anisotropy]]
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*[[Determining the Magnetic Anisotropy]]
  
[[Constraining the local magnetic moments]]
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*[[Constraining the local magnetic moments]]
  
 
==== NMR calculations ====
 
==== NMR calculations ====
  
[[alpha-SiO2]]
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*[[alpha-SiO2]]
 
 
[[alpha-AlF3]]
 
  
 +
*[[alpha-AlF3]]
  
*[http://www.vasp.at/vasp-workshop/tutorials/tutorial_from_atoms_to_bulk.pdf From Atoms to Bulk systems]: A description of the examples "Atoms and molecules" and "Simple bulk systems".
 
*[http://www.vasp.at/vasp-workshop/tutorials/tutorial_surface_science.pdf Surface Science]: A description of the examples "A bit of surface science".
 
*[http://www.vasp.at/vasp-workshop/tutorials/tutorial_dielectrics_and_RPA.pdf Dielectric properties and RPA]: A description of the examples "Dielectric properties and RPA".
 
  
 
== 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

  • Dielectric properties: "VASP: Dielectric response. Perturbation theory, linear response, and finite electric fields".
  • BSE: "VASP: Beyond DFT. The Bethe-Salpeter Equation".
  • Magnetism: "Magnetism: Spin-orbit coupling, magnetic exchange and anisotropy".

Tutorials

For the beginners: A short introduction to the common Input and Output files.


Further Examples

Nudge Elastic Band Method and (constrained) Molecular Dynamics

Magnetism in NiO

NMR calculations


Miscellaneous

HOWTO: running the exercises