Sigma2 Oslo 2019 - Revision history

Kaltakm: /* Environment Setup */

2019-09-23T14:46:25Z

Environment Setup

← Older revision		Revision as of 14:46, 23 September 2019
Line 15:		Line 15:
	== Environment Setup ==		== Environment Setup ==
	After login, open a Terminal and enter following command		After login, open a Terminal and enter following command
	source ~/data/bin/~~setup_environment~~.sh		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		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_std="mpirun -np 2 /home/notebook/data/bin/vasp_std"

Kaltakm: /* Environment Setup */

2019-09-23T13:25:54Z

Environment Setup

← Older revision		Revision as of 13:25, 23 September 2019
Line 16:		Line 16:
	After login, open a Terminal and enter following command		After login, open a Terminal and enter following command
	source ~/data/bin/setup_environment.sh		source ~/data/bin/setup_environment.sh
	The job scripts found in the tutorial (job.sh, doall.sh, etc) ~~files~~ work only if the environment variables "vasp_std, vasp_gam, vasp_ncl" are defined. This is done via		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_std="mpirun -np 2 /home/notebook/data/bin/vasp_std"
	export vasp_gam="mpirun -np 2 /home/notebook/data/bin/vasp_gam"		export vasp_gam="mpirun -np 2 /home/notebook/data/bin/vasp_gam"

Kaltakm at 13:25, 23 September 2019

2019-09-23T13:25:25Z

← Older revision		Revision as of 13:25, 23 September 2019
Line 12:		Line 12:

	*[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_HPC.pdf Performance]: "VASP: running on HPC resources".

			== Environment Setup ==
			After login, open a Terminal and enter following command
			source ~/data/bin/setup_environment.sh
			The job scripts found in the tutorial (job.sh, doall.sh, etc) files 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 ==

Kaltakm: /* Tutorials */

2019-09-23T13:19:12Z

Tutorials

← Older revision		Revision as of 13:19, 23 September 2019
Line 25:		Line 25:
	*[[BSE_-_Tutorial\|The Bethe-Salpeter equation]]		*[[BSE_-_Tutorial\|The Bethe-Salpeter equation]]
	*[[Magnetism_-_Tutorial\|Magnetism]]		*[[Magnetism_-_Tutorial\|Magnetism]]


	== Further Examples ==		== Further Examples ==

Vaspmaster: /* Lectures */

2019-09-22T16:29:25Z

Lectures

← Older revision		Revision as of 16:29, 22 September 2019
Line 4:		Line 4:

	*[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".
Line 12:		Line 10:

	*[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".

	*[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".		*[http://www.vasp.at/vasp-workshop/lectures/VASP_lecture_HPC.pdf Performance]: "VASP: running on HPC resources".

Vaspmaster: 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..."

2019-09-22T16:28:57Z

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..."

New page

== 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.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_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_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]]
*[[Bulk_Systems_-_Tutorial|Simple Bulk Systems]]
*[[Surface_Science_-_Tutorial|A bit of Surface Science]]
*[[Hybrid_functionals_-_Tutorial|Hybrid Functionals]]
*[[Optical_properties_and_dielectric_response_-_Tutorial|Optical Properties and Dielectric Response]]
*[[GW_and_ACFDT_-_Tutorial|The Random-Phase-Approximation: GW and ACFDT]]
*[[BSE_-_Tutorial|The Bethe-Salpeter equation]]
*[[Magnetism_-_Tutorial|Magnetism]]

== 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]]

*[[Determining the Magnetic Anisotropy]]

*[[Constraining the local magnetic moments]]

==== NMR calculations ====

*[[alpha-SiO2]]

*[[alpha-AlF3]]

Sigma2 Oslo 2019 - Revision history

Kaltakm: /* Environment Setup */

Kaltakm: /* Environment Setup */

Kaltakm at 13:25, 23 September 2019

Kaltakm: /* Tutorials */

Vaspmaster: /* Lectures */

Vaspmaster: 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..."

Vaspmaster: 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..."