ICAMM Rennes 2019: Difference between revisions

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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.

Further Examples

Miscellaneous

HOWTO: running the exercises

@@ Line 5: / Line 5: @@
 *[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".
@@ Line 11: / Line 11: @@
 *[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".
+*[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_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 ==
+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]]
@@ Line 28: / Line 32: @@
 *[[Magnetism_-_Tutorial|Magnetism]]
-==== Relaxation and MD ====
-[[Transition State Search of Ammonia]]
+== Further Examples ==
+==== Nudge Elastic Band Method and (constrained) Molecular Dynamics ====
+*[[Liquid Si - Standard MD]]
+*[[Transition State Search of Ammonia]]
+*[[Adsorption of H2O on TiO2]]
+==== Magnetism in NiO ====
+*[[NiO GGA]]
+*[[NiO GGA+U]]
+*[[NiO HSE06]]
+*[[Estimation of J magnetic coupling]]
+*[[Including the Spin-Orbit Coupling]]
-[[Adsorption of H2O on TiO2]]
+*[[Determining the Magnetic Anisotropy]]
-=== NMR calculations ===
+*[[Constraining the local magnetic moments]]
-[[alpha-SiO2]]
+==== NMR calculations ====
-[[alpha-AlF3]]
+*[[alpha-SiO2]]
+*[[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_ammonia_flipping.pdf Ammonia Flipping]: A description of the examples "Transition State Search methods".
-*[http://www.vasp.at/vasp-workshop/tutorials/tutorial_h2o_on_tio2.pdf Adsorption of H2O on TiO2]: A description of the examples "Constrained Molecular Dynamics".
-*[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 ==
 :[[ICAMM_Rennes_2019_HOWTO|HOWTO: running the exercises]]