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Difference between revisions of "Sigma2 Oslo 2019"

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(Created page with "== Lectures == *[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Basics1.pdf DFT, PW, and PAW]: "VASP: The basics(1). DFT, plane waves, PAW, ...". *[http://www.vasp.a...")
 
(Environment Setup)
 
(4 intermediate revisions by 2 users not shown)
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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_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_RPA_Kaltak.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".
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*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_HPC.pdf Performance]: "VASP: running on HPC resources".
  
*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_Magnetism.pdf Magnetism]: "Magnetism: Spin-orbit coupling, magnetic exchange and anisotropy".
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== Environment Setup ==
 
+
After login, open a Terminal and enter following command
*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_HPC.pdf Performance]: "VASP: running on HPC resources".
+
source ~/data/bin/setup_environments.sh
 +
The job scripts found in the tutorial files (job.sh, doall.sh, etc) work only if the environment variables "vasp_std, vasp_gam, vasp_ncl" are defined. This is done via
 +
export vasp_std="mpirun -np 2 /home/notebook/data/bin/vasp_std"
 +
export vasp_gam="mpirun -np 2 /home/notebook/data/bin/vasp_gam"
 +
export vasp_ncl="mpirun -np 2 /home/notebook/data/bin/vasp_ncl"
  
 
== Tutorials ==
 
== Tutorials ==
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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 ==

Latest revision as of 14:46, 23 September 2019

Lectures

  • Dielectric properties: "VASP: Dielectric response. Perturbation theory, linear response, and finite electric fields".

Environment Setup

After login, open a Terminal and enter following command

source ~/data/bin/setup_environments.sh 

The job scripts found in the tutorial files (job.sh, doall.sh, etc) work only if the environment variables "vasp_std, vasp_gam, vasp_ncl" are defined. This is done via

export vasp_std="mpirun -np 2 /home/notebook/data/bin/vasp_std"
export vasp_gam="mpirun -np 2 /home/notebook/data/bin/vasp_gam"
export vasp_ncl="mpirun -np 2 /home/notebook/data/bin/vasp_ncl"

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