Category:Calculation setup - Revision history

Huebsch at 10:12, 11 March 2025

2025-03-11T10:12:00Z

← Older revision		Revision as of 10:12, 11 March 2025
Line 1:		Line 1:
	The ~~'''~~Vienna ab-initio simulation package~~'''~~ (VASP) is a computer program for atomic scale materials modeling from first principles. To get a license, please refer to the [https://www.vasp.at/sign_in/registration_form/ registration form on the VASP website]. You will get access to the VASP source and [[:Category:Installation\|compile it]] directly on your hardware to achieve optimal [[performance]].		The Vienna ab-initio simulation package (VASP) is a computer program for atomic scale materials modeling from first principles. To get a license, please refer to the [https://www.vasp.at/sign_in/registration_form/ registration form on the VASP website]. You will get access to the VASP source and [[:Category:Installation\|compile it]] directly on your hardware to achieve optimal [[performance]].

	For instructions of a basic calculation read [[Setting up an electronic minimization\|how to perform an electronic minimization]].		For '''instructions of a basic calculation''' read [[Setting up an electronic minimization\|how to perform an electronic minimization]].

	In a nutshell, after the [[:Category:Installation\|installation]], VASP can be executed from the command line of a Terminal. Navigate to a working directory. In the working directory, VASP looks for [[input files]] that determine what calculation is performed. The most important input files are		In a nutshell, after the [[:Category:Installation\|installation]], VASP can be executed from the command line of a Terminal. Navigate to a working directory. In the working directory, VASP looks for [[input files]] that determine what calculation is performed. The most important input files are

Huebsch at 10:11, 11 March 2025

2025-03-11T10:11:14Z

← Older revision		Revision as of 10:11, 11 March 2025
Line 1:		Line 1:
	The '''Vienna ab-initio simulation package''' (VASP) is a computer program for atomic scale materials modeling from first principles. To get a license, please refer to the [https://www.vasp.at/sign_in/registration_form/ registration form on the VASP website]. You will get access to the VASP source and [[:Category:Installation\|compile it]] directly on your hardware to achieve optimal [[performance]].		The '''Vienna ab-initio simulation package''' (VASP) is a computer program for atomic scale materials modeling from first principles. To get a license, please refer to the [https://www.vasp.at/sign_in/registration_form/ registration form on the VASP website]. You will get access to the VASP source and [[:Category:Installation\|compile it]] directly on your hardware to achieve optimal [[performance]].

	For instructions of a basic calculation read [[how to perform an electronic minimization]].		For instructions of a basic calculation read [[Setting up an electronic minimization\|how to perform an electronic minimization]].

	In a nutshell, after the [[:Category:Installation\|installation]], VASP can be executed from the command line of a Terminal. Navigate to a working directory. In the working directory, VASP looks for [[input files]] that determine what calculation is performed. The most important input files are		In a nutshell, after the [[:Category:Installation\|installation]], VASP can be executed from the command line of a Terminal. Navigate to a working directory. In the working directory, VASP looks for [[input files]] that determine what calculation is performed. The most important input files are

Huebsch at 10:10, 11 March 2025

2025-03-11T10:10:50Z

← Older revision		Revision as of 10:10, 11 March 2025
Line 1:		Line 1:
	The '''Vienna ab-initio simulation package''' (VASP) is a computer program for atomic scale materials modeling from first principles. To get a license, please refer to the [https://www.vasp.at/sign_in/registration_form/ registration form on the VASP website]. You will get access to the VASP source and [[:Category:Installation\|compile it]] directly on your hardware to achieve optimal [[performance]].		The '''Vienna ab-initio simulation package''' (VASP) is a computer program for atomic scale materials modeling from first principles. To get a license, please refer to the [https://www.vasp.at/sign_in/registration_form/ registration form on the VASP website]. You will get access to the VASP source and [[:Category:Installation\|compile it]] directly on your hardware to achieve optimal [[performance]].

	~~After~~ the [[:Category:Installation\|installation]], VASP can be executed from the command line of a Terminal. Navigate to a working directory. In the working directory, VASP looks for [[input files]] that determine what calculation is performed. The most important input files are		For instructions of a basic calculation read [[how to perform an electronic minimization]].

			In a nutshell, after the [[:Category:Installation\|installation]], VASP can be executed from the command line of a Terminal. Navigate to a working directory. In the working directory, VASP looks for [[input files]] that determine what calculation is performed. The most important input files are
	* the {{FILE\|POSCAR}} file: Defines the structure of the material, i.e., lattice vectors, ionic positions, etc.		* the {{FILE\|POSCAR}} file: Defines the structure of the material, i.e., lattice vectors, ionic positions, etc.
	* the {{FILE\|INCAR}} file: General selection of the algorithm, setting parameters, etc.		* the {{FILE\|INCAR}} file: General selection of the algorithm, setting parameters, etc.

Huebsch at 13:04, 12 June 2024

2024-06-12T13:04:11Z

← Older revision		Revision as of 13:04, 12 June 2024
Line 1:		Line 1:
	~~After~~ the [[:Category:Installation\|~~installation~~]]~~, VASP can be executed in a directory. In this directory, VASP looks for~~ [[~~:Category:Input files\|input files~~]] ~~such as~~		The '''Vienna ab-initio simulation package''' (VASP) is a computer program for atomic scale materials modeling from first principles. To get a license, please refer to the [https://www.vasp.at/sign_in/registration_form/ registration form on the VASP website]. You will get access to the VASP source and [[:Category:Installation\|compile it]] directly on your hardware to achieve optimal [[performance]].
	* {{FILE\|INCAR}} file,
	* {{FILE\|POTCAR}} file,
	* {{FILE\|POSCAR}} file, and
	* {{FILE\|KPOINTS}} file.

	~~The central way to control~~ the ~~calculation is by setting~~ [[:Category:~~INCAR tag~~\|~~INCAR tags~~]]. ~~However~~, ~~depending on the~~ VASP ~~calculation, there are other~~ [[~~:Category:Input files\|~~input files]] ~~to provide settings for~~ the ~~calculation~~, e.g., the {{FILE\|~~ICONST~~}} file.		After the [[:Category:Installation\|installation]], VASP can be executed from the command line of a Terminal. Navigate to a working directory. In the working directory, VASP looks for [[input files]] that determine what calculation is performed. The most important input files are
			* the {{FILE\|POSCAR}} file: Defines the structure of the material, i.e., lattice vectors, ionic positions, etc.
			* the {{FILE\|INCAR}} file: General selection of the algorithm, setting parameters, etc.
			* the {{FILE\|POTCAR}} file: Contains the [[pseudopotentials]] and other information relevant for the [[PAW method]]
			* the {{FILE\|KPOINTS}} file: Defines the Bloch vectors '''k''' in reciprocal space.

	~~Finally, VASP will write~~ [[:Category:~~Output files~~\|~~output files~~]] to the ~~same directory.~~		The central way to control the calculation is by setting [[:Category:INCAR tag\|INCAR tags]] in the {{FILE\|INCAR}} file. Depending on the VASP calculation, there are other [[input files]] to provide settings for the calculation, e.g., the {{FILE\|ICONST}} file.
	{{~~NB\|tip~~\|~~For postprocessing, {{py4vasp~~}} ~~is a convenient python package to read and visualize the produced data~~.}}
	~~This category contains all pages and topics relevant to~~ the ~~computational setup. For instance, [[installation]]~~, [[files]], ~~[[performance]]~~, ~~etc~~.
	{{NB\|tip\|To learn how to set up a calculation, we recommend following some of our [https://www.vasp.at/tutorials/latest/ tutorials].}}		{{NB\|tip\|To learn how to set up a calculation, we recommend following some of our [https://www.vasp.at/tutorials/latest/ tutorials].}}
			Finally, VASP will write [[:Category:Output files\|output files]] to the working directory.
			{{NB\|tip\|For postprocessing, {{py4vasp}} is a convenient Python package to read and visualize the produced data.}}
			This category contains all pages and topics relevant to the '''computational setup'''. For instance, [[installation]], [[files]], [[performance]], etc.

	[[Category:VASP\|Calculation setup]]		[[Category:VASP\|Calculation setup]]

Huebsch at 12:41, 12 June 2024

2024-06-12T12:41:32Z

← Older revision		Revision as of 12:41, 12 June 2024
Line 9:		Line 9:
	Finally, VASP will write [[:Category:Output files\|output files]] to the same directory.		Finally, VASP will write [[:Category:Output files\|output files]] to the same directory.
	{{NB\|tip\|For postprocessing, {{py4vasp}} is a convenient python package to read and visualize the produced data.}}		{{NB\|tip\|For postprocessing, {{py4vasp}} is a convenient python package to read and visualize the produced data.}}
			This category contains all pages and topics relevant to the computational setup. For instance, [[installation]], [[files]], [[performance]], etc.
			{{NB\|tip\|To learn how to set up a calculation, we recommend following some of our [https://www.vasp.at/tutorials/latest/ tutorials].}}

	~~{{NB\|tip\|To learn how to set up a calculation, we recommend following some of our [https://www.vasp.at/tutorials/latest/ tutorials].}}~~
	~~This category contains all pages and topics relevant to the computational setup. For instance, [[installation]], [[files]], [[performance]], etc.~~


	[[Category:VASP\|Calculation setup]]		[[Category:VASP\|Calculation setup]]

Huebsch at 12:40, 12 June 2024

2024-06-12T12:40:58Z

← Older revision		Revision as of 12:40, 12 June 2024
Line 10:		Line 10:
	{{NB\|tip\|For postprocessing, {{py4vasp}} is a convenient python package to read and visualize the produced data.}}		{{NB\|tip\|For postprocessing, {{py4vasp}} is a convenient python package to read and visualize the produced data.}}

	To learn how to set up a calculation, we recommend following some of our [[https://www.vasp.at/tutorials/latest/ tutorials]]. ~~In this~~ category contains all pages and topics relevant ~~for~~ the computational setup. For instance, [[installation]], [[files]], [[performance]], etc.		{{NB\|tip\|To learn how to set up a calculation, we recommend following some of our [https://www.vasp.at/tutorials/latest/ tutorials].}}
			This category contains all pages and topics relevant to the computational setup. For instance, [[installation]], [[files]], [[performance]], etc.


	[[Category:VASP\|Calculation setup]]		[[Category:VASP\|Calculation setup]]

Huebsch at 12:40, 12 June 2024

2024-06-12T12:40:12Z

← Older revision		Revision as of 12:40, 12 June 2024
Line 9:		Line 9:
	Finally, VASP will write [[:Category:Output files\|output files]] to the same directory.		Finally, VASP will write [[:Category:Output files\|output files]] to the same directory.
	{{NB\|tip\|For postprocessing, {{py4vasp}} is a convenient python package to read and visualize the produced data.}}		{{NB\|tip\|For postprocessing, {{py4vasp}} is a convenient python package to read and visualize the produced data.}}

			To learn how to set up a calculation, we recommend following some of our [[https://www.vasp.at/tutorials/latest/ tutorials]]. In this category contains all pages and topics relevant for the computational setup. For instance, [[installation]], [[files]], [[performance]], etc.


	[[Category:VASP\|Calculation setup]]		[[Category:VASP\|Calculation setup]]

Huebsch at 12:53, 11 June 2024

2024-06-11T12:53:19Z

← Older revision		Revision as of 12:53, 11 June 2024
Line 1:		Line 1:
	After the [[:Category:Installation\|installation]], VASP can be executed in a directory. In this directory, VASP looks for [[:Category:Input files\|input files]] such as ~~the~~ {{FILE\|INCAR}} file, ~~the~~ {{FILE\|POTCAR}} file, ~~the~~ {{FILE\|POSCAR}} file, and {{FILE\|KPOINTS}} file. The central way to control the calculation is by setting [[:Category:INCAR tag\|INCAR tags]]. However, depending on the VASP calculation, there are other [[:Category:Input files\|input files]] to provide settings for the calculation, e.g., the {{FILE\|ICONST}} file.		After the [[:Category:Installation\|installation]], VASP can be executed in a directory. In this directory, VASP looks for [[:Category:Input files\|input files]] such as
			* {{FILE\|INCAR}} file,
			* {{FILE\|POTCAR}} file,
			* {{FILE\|POSCAR}} file, and
			* {{FILE\|KPOINTS}} file.

			The central way to control the calculation is by setting [[:Category:INCAR tag\|INCAR tags]]. However, depending on the VASP calculation, there are other [[:Category:Input files\|input files]] to provide settings for the calculation, e.g., the {{FILE\|ICONST}} file.

	Finally, VASP will write [[:Category:Output files\|output files]] to the same directory.		Finally, VASP will write [[:Category:Output files\|output files]] to the same directory.

Schlipf at 10:11, 10 June 2024

2024-06-10T10:11:12Z

← Older revision		Revision as of 10:11, 10 June 2024
Line 2:		Line 2:

	Finally, VASP will write [[:Category:Output files\|output files]] to the same directory.		Finally, VASP will write [[:Category:Output files\|output files]] to the same directory.
	{{NB\|tip\|For postprocessing, ~~[https://www.vasp.at/~~py4vasp~~/latest/ py4vasp]~~ is a convenient python package to read and visualize the produced data.}}		{{NB\|tip\|For postprocessing, {{py4vasp}} is a convenient python package to read and visualize the produced data.}}


	[[Category:VASP\|Calculation setup]]		[[Category:VASP\|Calculation setup]]

Huebsch at 08:45, 7 April 2022

2022-04-07T08:45:55Z

← Older revision		Revision as of 08:45, 7 April 2022
Line 1:		Line 1:
	After the [[:Category:Installation\|installation]], VASP can be executed in a directory. In this directory, VASP looks for [[:Category:Input files\|input files]] such as the {{FILE\|INCAR}} file, {{FILE\|POTCAR}} file, {{FILE\|POSCAR}} file, and {{FILE\|KPOINTS}} file.		After the [[:Category:Installation\|installation]], VASP can be executed in a directory. In this directory, VASP looks for [[:Category:Input files\|input files]] such as the {{FILE\|INCAR}} file, the {{FILE\|POTCAR}} file, the {{FILE\|POSCAR}} file, and {{FILE\|KPOINTS}} file. The central way to control the calculation is by setting [[:Category:INCAR tag\|INCAR tags]]. However, depending on the VASP calculation, there are other [[:Category:Input files\|input files]] to provide settings for the calculation, e.g., the {{FILE\|ICONST}} file.

	~~The central way to control the calculation is by setting [[:Category:INCAR\|INCAR tags]]. However~~, ~~depending on the~~ VASP ~~calculation, there are other~~ [[:Category:~~Input~~ files\|~~input~~ files]] to ~~provide settings for~~ the ~~calculation~~, e.g., the ~~{{FILE\|ICONST~~}} ~~file.~~		Finally, VASP will write [[:Category:Output files\|output files]] to the same directory.
			{{NB\|tip\|For postprocessing, [https://www.vasp.at/py4vasp/latest/ py4vasp] is a convenient python package to read and visualize the produced data.}}

	~~Finally, VASP will write~~ [[:Category:~~Output files~~\|~~output files]~~] ~~to the same directory. For postprocessing, [https://www.vasp.at/py4vasp/latest/ py4vasp~~] ~~is a convenient python package to read and visualize the produced data.~~
			[[Category:VASP\|Calculation setup]]

← Older revision		Revision as of 10:12, 11 March 2025
Line 1:		Line 1:
	The ~~'''~~Vienna ab-initio simulation package~~'''~~ (VASP) is a computer program for atomic scale materials modeling from first principles. To get a license, please refer to the [https://www.vasp.at/sign_in/registration_form/ registration form on the VASP website]. You will get access to the VASP source and [[:Category:Installation\|compile it]] directly on your hardware to achieve optimal [[performance]].		The Vienna ab-initio simulation package (VASP) is a computer program for atomic scale materials modeling from first principles. To get a license, please refer to the [https://www.vasp.at/sign_in/registration_form/ registration form on the VASP website]. You will get access to the VASP source and [[:Category:Installation\|compile it]] directly on your hardware to achieve optimal [[performance]].

	For instructions of a basic calculation read [[Setting up an electronic minimization\|how to perform an electronic minimization]].		For '''instructions of a basic calculation''' read [[Setting up an electronic minimization\|how to perform an electronic minimization]].

	In a nutshell, after the [[:Category:Installation\|installation]], VASP can be executed from the command line of a Terminal. Navigate to a working directory. In the working directory, VASP looks for [[input files]] that determine what calculation is performed. The most important input files are		In a nutshell, after the [[:Category:Installation\|installation]], VASP can be executed from the command line of a Terminal. Navigate to a working directory. In the working directory, VASP looks for [[input files]] that determine what calculation is performed. The most important input files are

← Older revision		Revision as of 10:10, 11 March 2025
Line 1:		Line 1:
	The '''Vienna ab-initio simulation package''' (VASP) is a computer program for atomic scale materials modeling from first principles. To get a license, please refer to the [https://www.vasp.at/sign_in/registration_form/ registration form on the VASP website]. You will get access to the VASP source and [[:Category:Installation\|compile it]] directly on your hardware to achieve optimal [[performance]].		The '''Vienna ab-initio simulation package''' (VASP) is a computer program for atomic scale materials modeling from first principles. To get a license, please refer to the [https://www.vasp.at/sign_in/registration_form/ registration form on the VASP website]. You will get access to the VASP source and [[:Category:Installation\|compile it]] directly on your hardware to achieve optimal [[performance]].

	~~After~~ the [[:Category:Installation\|installation]], VASP can be executed from the command line of a Terminal. Navigate to a working directory. In the working directory, VASP looks for [[input files]] that determine what calculation is performed. The most important input files are		For instructions of a basic calculation read [[how to perform an electronic minimization]].

			In a nutshell, after the [[:Category:Installation\|installation]], VASP can be executed from the command line of a Terminal. Navigate to a working directory. In the working directory, VASP looks for [[input files]] that determine what calculation is performed. The most important input files are
	* the {{FILE\|POSCAR}} file: Defines the structure of the material, i.e., lattice vectors, ionic positions, etc.		* the {{FILE\|POSCAR}} file: Defines the structure of the material, i.e., lattice vectors, ionic positions, etc.
	* the {{FILE\|INCAR}} file: General selection of the algorithm, setting parameters, etc.		* the {{FILE\|INCAR}} file: General selection of the algorithm, setting parameters, etc.

← Older revision		Revision as of 13:04, 12 June 2024
Line 1:		Line 1:
	~~After~~ the [[:Category:Installation\|~~installation~~]]~~, VASP can be executed in a directory. In this directory, VASP looks for~~ [[~~:Category:Input files\|input files~~]] ~~such as~~		The '''Vienna ab-initio simulation package''' (VASP) is a computer program for atomic scale materials modeling from first principles. To get a license, please refer to the [https://www.vasp.at/sign_in/registration_form/ registration form on the VASP website]. You will get access to the VASP source and [[:Category:Installation\|compile it]] directly on your hardware to achieve optimal [[performance]].
	* {{FILE\|INCAR}} file,
	* {{FILE\|POTCAR}} file,
	* {{FILE\|POSCAR}} file, and
	* {{FILE\|KPOINTS}} file.

	~~The central way to control~~ the ~~calculation is by setting~~ [[:Category:~~INCAR tag~~\|~~INCAR tags~~]]. ~~However~~, ~~depending on the~~ VASP ~~calculation, there are other~~ [[~~:Category:Input files\|~~input files]] ~~to provide settings for~~ the ~~calculation~~, e.g., the {{FILE\|~~ICONST~~}} file.		After the [[:Category:Installation\|installation]], VASP can be executed from the command line of a Terminal. Navigate to a working directory. In the working directory, VASP looks for [[input files]] that determine what calculation is performed. The most important input files are
			* the {{FILE\|POSCAR}} file: Defines the structure of the material, i.e., lattice vectors, ionic positions, etc.
			* the {{FILE\|INCAR}} file: General selection of the algorithm, setting parameters, etc.
			* the {{FILE\|POTCAR}} file: Contains the [[pseudopotentials]] and other information relevant for the [[PAW method]]
			* the {{FILE\|KPOINTS}} file: Defines the Bloch vectors '''k''' in reciprocal space.

	~~Finally, VASP will write~~ [[:Category:~~Output files~~\|~~output files~~]] to the ~~same directory.~~		The central way to control the calculation is by setting [[:Category:INCAR tag\|INCAR tags]] in the {{FILE\|INCAR}} file. Depending on the VASP calculation, there are other [[input files]] to provide settings for the calculation, e.g., the {{FILE\|ICONST}} file.
	{{~~NB\|tip~~\|~~For postprocessing, {{py4vasp~~}} ~~is a convenient python package to read and visualize the produced data~~.}}
	~~This category contains all pages and topics relevant to~~ the ~~computational setup. For instance, [[installation]]~~, [[files]], ~~[[performance]]~~, ~~etc~~.
	{{NB\|tip\|To learn how to set up a calculation, we recommend following some of our [https://www.vasp.at/tutorials/latest/ tutorials].}}		{{NB\|tip\|To learn how to set up a calculation, we recommend following some of our [https://www.vasp.at/tutorials/latest/ tutorials].}}
			Finally, VASP will write [[:Category:Output files\|output files]] to the working directory.
			{{NB\|tip\|For postprocessing, {{py4vasp}} is a convenient Python package to read and visualize the produced data.}}
			This category contains all pages and topics relevant to the '''computational setup'''. For instance, [[installation]], [[files]], [[performance]], etc.

	[[Category:VASP\|Calculation setup]]		[[Category:VASP\|Calculation setup]]

← Older revision		Revision as of 12:41, 12 June 2024
Line 9:		Line 9:
	Finally, VASP will write [[:Category:Output files\|output files]] to the same directory.		Finally, VASP will write [[:Category:Output files\|output files]] to the same directory.
	{{NB\|tip\|For postprocessing, {{py4vasp}} is a convenient python package to read and visualize the produced data.}}		{{NB\|tip\|For postprocessing, {{py4vasp}} is a convenient python package to read and visualize the produced data.}}
			This category contains all pages and topics relevant to the computational setup. For instance, [[installation]], [[files]], [[performance]], etc.
			{{NB\|tip\|To learn how to set up a calculation, we recommend following some of our [https://www.vasp.at/tutorials/latest/ tutorials].}}

	~~{{NB\|tip\|To learn how to set up a calculation, we recommend following some of our [https://www.vasp.at/tutorials/latest/ tutorials].}}~~
	~~This category contains all pages and topics relevant to the computational setup. For instance, [[installation]], [[files]], [[performance]], etc.~~


	[[Category:VASP\|Calculation setup]]		[[Category:VASP\|Calculation setup]]

← Older revision		Revision as of 12:40, 12 June 2024
Line 9:		Line 9:
	Finally, VASP will write [[:Category:Output files\|output files]] to the same directory.		Finally, VASP will write [[:Category:Output files\|output files]] to the same directory.
	{{NB\|tip\|For postprocessing, {{py4vasp}} is a convenient python package to read and visualize the produced data.}}		{{NB\|tip\|For postprocessing, {{py4vasp}} is a convenient python package to read and visualize the produced data.}}

			To learn how to set up a calculation, we recommend following some of our [[https://www.vasp.at/tutorials/latest/ tutorials]]. In this category contains all pages and topics relevant for the computational setup. For instance, [[installation]], [[files]], [[performance]], etc.


	[[Category:VASP\|Calculation setup]]		[[Category:VASP\|Calculation setup]]