Welcome - Revision history

Huebsch: Add section on LLMs for VASP calculation setup

2026-03-19T08:12:33Z

Add section on LLMs for VASP calculation setup

← Older revision		Revision as of 08:12, 19 March 2026
Line 38:		Line 38:

	For any other issues, see how to [https://www.vasp.at/info/contact/ contact the VASP team]!		For any other issues, see how to [https://www.vasp.at/info/contact/ contact the VASP team]!

			== LLMs as a guide for setting up VASP calculations ==

			Large Language Models (LLMs) such as GitHub Copilot, ChatGPT, or similar AI assistants have become powerful tools for setting up VASP calculations. They can help you select appropriate [[INCAR]] tags, explain the purpose of input files like [[POSCAR]], [[KPOINTS]], and [[POTCAR]], and suggest reasonable starting parameters for a wide range of materials and properties. LLMs can also assist in interpreting output files, debugging common errors, and translating between different calculation workflows. While LLMs should not replace a thorough understanding of the underlying theory and the [[The_VASP_Manual\|VASP documentation]], they are an excellent complement for both beginners looking to get started quickly and experienced users seeking a fast reference.

Schlipf: /* Get help */

2024-06-10T10:09:06Z

Get help

← Older revision		Revision as of 10:09, 10 June 2024
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	First, consider whether your issue is amongst the [[Known_issues\|known issues]] or [https://www.vasp.at/info/faq/ frequently asked questions (FAQs)].		First, consider whether your issue is amongst the [[Known_issues\|known issues]] or [https://www.vasp.at/info/faq/ frequently asked questions (FAQs)].
	Regarding installing or using VASP, the VASP developers try to answer your questions as swiftly as possible on the [https://www.vasp.at/forum/ VASP Forum]. We also greatly appreciate any [https://www.vasp.at/forum/viewforum.php?f=3 bug report] on the [https://www.vasp.at/forum/ VASP Forum] and created some space for [https://www.vasp.at/forum/viewforum.php?f=8 user-to-user discussion~~], as well as a [https://www.vasp.at/forum/viewforum.php?f=5 job market~~]. Please kindly understand that we offer support on a courtesy basis only and not as a contractual service. Thus, first carefully read the [[The_VASP_Manual\| VASP Wiki]] and perhaps consider if this is a research question that a literature search or your principal investigator (PI) could help with.		Regarding installing or using VASP, the VASP developers try to answer your questions as swiftly as possible on the [https://www.vasp.at/forum/ VASP Forum]. We also greatly appreciate any [https://www.vasp.at/forum/viewforum.php?f=3 bug report] on the [https://www.vasp.at/forum/ VASP Forum] and created some space for [https://www.vasp.at/forum/viewforum.php?f=8 user-to-user discussion]. Please kindly understand that we offer support on a courtesy basis only and not as a contractual service. Thus, first carefully read the [[The_VASP_Manual\| VASP Wiki]] and perhaps consider if this is a research question that a literature search or your principal investigator (PI) could help with.

	For any other issues, see how to [https://www.vasp.at/info/contact/ contact the VASP team]!		For any other issues, see how to [https://www.vasp.at/info/contact/ contact the VASP team]!

Schlipf: /* Analyze VASP output */

2024-06-10T10:08:29Z

Analyze VASP output

← Older revision		Revision as of 10:08, 10 June 2024
Line 30:		Line 30:

	The [[Output files\|output files]] written by VASP depends on the kind of calculation you are running.		The [[Output files\|output files]] written by VASP depends on the kind of calculation you are running.
	~~[https://www.vasp.at/~~py4vasp~~/latest/ py4vasp]~~ is the most seamless tool to extract data from VASP calculations. It is a Python package developed by VASP developers and helps to get a quick look at data, as well as parse it to other common formats. Mind that it requires a VASP executable with [[Makefile.include#HDF5_support_.28strongly_recommended.29\|HDF5 support]]. Apart from that, most [[Output files\|output files]] are human-readable, and there are various third-party tools to visualize the results.		{{py4vasp}} is the most seamless tool to extract data from VASP calculations. It is a Python package developed by VASP developers and helps to get a quick look at data, as well as parse it to other common formats. Mind that it requires a VASP executable with [[Makefile.include#HDF5_support_.28strongly_recommended.29\|HDF5 support]]. Apart from that, most [[Output files\|output files]] are human-readable, and there are various third-party tools to visualize the results.

	== Get help ==		== Get help ==

Huebsch at 09:58, 19 October 2023

2023-10-19T09:58:59Z

← Older revision		Revision as of 09:58, 19 October 2023
Line 3:		Line 3:
	== Become a VASP user ==		== Become a VASP user ==

	The standard way to become a VASP user is that the head of your research group [https://www.vasp.at/sign_in/registration_form/ acquires a license] and registers you as a user on the [https://www.vasp.at/sign_in/portal/ VASP Portal]. At a high-performance-computing (HPC) center you can then immediately get access to a VASP executable by stating your license number.		The standard way to become a VASP user is that the head of your research group [https://www.vasp.at/sign_in/registration_form/ acquires a license] and registers you as a user on the [https://www.vasp.at/sign_in/portal/ VASP Portal]. At a high-performance-computing (HPC) center, you can then immediately get access to a VASP executable by stating your license number.

	Alternatively, you can apply to participate in a workshop with hands-on experience. The VASP developers infrequently organize workshops that are announced in the [https://www.vasp.at/info/post/ news section of the VASP website]. Additionally, there are many Universities offering courses where VASP is taught, as well as independent workshops by experienced VASP collaborators.		Alternatively, you can apply to participate in a workshop with hands-on experience. The VASP developers infrequently organize workshops that are announced in the [https://www.vasp.at/info/post/ news section of the VASP website]. Additionally, there are many Universities offering courses where VASP is taught, as well as independent workshops by experienced VASP collaborators.
Line 9:		Line 9:
	== Install VASP ==		== Install VASP ==

	If you have a more-or-less powerful compute infrastructure available to you, you can [[Installing_VASP.6.X.X\| install VASP]] by compiling it yourself. There are some calculations that can even [[Personal_computer_installation\|run on a standard laptop]], but we recommend a more powerful infrastructure to unlock the full potential of VASP. Download the source code of the latest release from the [https://www.vasp.at/sign_in/portal/ VASP Portal] and ~~following~~ the [[Installing_VASP.6.X.X\| installation guide]] on the [[The_VASP_Manual\| VASP Wiki]]. If you need help, post your question in the [https://www.vasp.at/forum/ VASP Forum]. There is a section addressing solely [https://www.vasp.at/forum/viewforum.php?f=2&sid=cda3c8abf5b010db3aa23a407d72beee installation issues]. To get a forum account, you need to be a registered VASP user.		If you have a more-or-less powerful compute infrastructure available to you, you can [[Installing_VASP.6.X.X\| install VASP]] by compiling it yourself. There are some calculations that can even [[Personal_computer_installation\|run on a standard laptop]], but we recommend a more powerful infrastructure to unlock the full potential of VASP. Download the source code of the latest release from the [https://www.vasp.at/sign_in/portal/ VASP Portal] and follow the [[Installing_VASP.6.X.X\| installation guide]] on the [[The_VASP_Manual\| VASP Wiki]]. If you need help, post your question in the [https://www.vasp.at/forum/ VASP Forum]. There is a section addressing solely [https://www.vasp.at/forum/viewforum.php?f=2&sid=cda3c8abf5b010db3aa23a407d72beee installation issues]. To get a forum account, you need to be a registered VASP user.

	Which hardware exactly fits your purpose depends on the kind of calculations you want to run. Furthermore, hardware development is a rapidly evolving field, so we cannot recommend specific hardware specifications, e.g., node size or a specific vendor to you. Have a look at the [Toolchains \|toolchains] we are frequently testing to ensure compatibility with the compilers that come with your desired hardware. Run some smaller test calculations to see how the calculations for your application scale and have a look at factors that influence the [[Performance\| performance of VASP]]. Particularly, consider what [[Parallelization\| parallelization options]] and [[Memory\| memory requirements]] apply.		Which hardware exactly fits your purpose depends on the kind of calculations you want to run. Furthermore, hardware development is a rapidly evolving field, so we cannot recommend specific hardware specifications, e.g., node size or a specific vendor, to you. Have a look at the [Toolchains \|toolchains] we are frequently testing to ensure compatibility with the compilers that come with your desired hardware. Run some smaller test calculations to see how the calculations for your application scale and have a look at factors that influence the [[Performance\| performance of VASP]]. Particularly, consider what [[Parallelization\| parallelization options]] and [[Memory\| memory requirements]] apply.

	== Basic usage ==		== Basic usage ==

	To get hands-on experience of the [[Calculation setup\|setup of a calculation]], check out the [https://www.vasp.at/tutorials/latest/ tutorials based on Python notebooks]. You will quickly learn how to create the input for VASP by creating the proper input files and setting the correct tags to select the algorithm or adjust parameters. Additionally, there are [[:Category:Examples\|examples]] and [[:Category:Tutorials\|tutorials]] on the VASP Wiki.		To get hands-on experience with the [[Calculation setup\|setup of a calculation]], check out the [https://www.vasp.at/tutorials/latest/ tutorials based on Python notebooks]. You will quickly learn how to create the input for VASP by creating the proper input files and setting the correct tags to select the algorithm or adjust parameters. Additionally, there are [[:Category:Examples\|examples]] and [[:Category:Tutorials\|tutorials]] on the VASP Wiki.

	== Navigate the VASP Wiki ==		== Navigate the VASP Wiki ==

	The [[The VASP Manual\|main page of the VASP Wiki]] shows [[The VASP Manual#Featured topics\|featured topics]] that represents a rough book-like table of ~~content~~. It covers a range from introductory topics, (i.e., the theoretical background and calculation setup), over the central chapters (the electronic ground state, ionic degree of freedom and excitations) up to some advanced considerations, (i.e., obtaining a local basis for the electronic state or optimizing performance).		The [[The VASP Manual\|main page of the VASP Wiki]] shows [[The VASP Manual#Featured topics\|featured topics]] that represents a rough book-like table of contents. It covers a range from introductory topics, (i.e., the theoretical background and calculation setup), over the central chapters (the electronic ground state, ionic degree of freedom, and excitations) up to some advanced considerations, (i.e., obtaining a local basis for the electronic state or optimizing performance).

	Each [[:Special:Categories\|category page]] provides an introduction to the topic. It links to tag and file documentation, further [[:Category:Theory\|theory pages]], and [[:Category:Howto\| how-to pages]] to describe common workflows. If the explanation is unclear or information is missing, visit the [https://www.vasp.at/forum/ VASP Forum]. The section [https://www.vasp.at/forum/viewforum.php?f=2 Using VASP] is dedicated to queries on the usage of VASP. The VASP developers are continuously improving the documentation, so this kind of feedback can help identify where we need to improve.		Each [[:Special:Categories\|category page]] provides an introduction to the topic. It links to tag and file documentation, further [[:Category:Theory\|theory pages]], and [[:Category:Howto\| how-to pages]] to describe common workflows. If the explanation is unclear or information is missing, visit the [https://www.vasp.at/forum/ VASP Forum]. The section [https://www.vasp.at/forum/viewforum.php?f=2 Using VASP] is dedicated to queries on the usage of VASP. The VASP developers are continuously improving the documentation, so this kind of feedback can help identify where we need to improve.
Line 30:		Line 30:

	The [[Output files\|output files]] written by VASP depends on the kind of calculation you are running.		The [[Output files\|output files]] written by VASP depends on the kind of calculation you are running.
	[https://www.vasp.at/py4vasp/latest/ py4vasp] is the most seamless tool to extract data from VASP calculations. It is a Python package developed by VASP developers and helps to get a quick look at data, as well as parse it to other common formats. Mind that it requires a VASP executable with [[Makefile.include#HDF5_support_.28strongly_recommended.29\|HDF5 support]]. Apart from that, most [[Output files\|output files]] are human-readable and there are various third party tools to visualize the results.		[https://www.vasp.at/py4vasp/latest/ py4vasp] is the most seamless tool to extract data from VASP calculations. It is a Python package developed by VASP developers and helps to get a quick look at data, as well as parse it to other common formats. Mind that it requires a VASP executable with [[Makefile.include#HDF5_support_.28strongly_recommended.29\|HDF5 support]]. Apart from that, most [[Output files\|output files]] are human-readable, and there are various third-party tools to visualize the results.

	== Get help ==		== Get help ==

	First, consider ~~wether~~ your issue is amongst the [[Known_issues\|known issues]] or [https://www.vasp.at/info/faq/ frequently asked questions (FAQs)].		First, consider whether your issue is amongst the [[Known_issues\|known issues]] or [https://www.vasp.at/info/faq/ frequently asked questions (FAQs)].
	Regarding installing or using VASP, the VASP developers try to answer your questions as swiftly as possible on the [https://www.vasp.at/forum/ VASP Forum]. We also greatly appreciate any [https://www.vasp.at/forum/viewforum.php?f=3 bug report] on the [https://www.vasp.at/forum/ VASP Forum] and created some space for [https://www.vasp.at/forum/viewforum.php?f=8 user-to-user discussion], as well as a [https://www.vasp.at/forum/viewforum.php?f=5 job market]. Please kindly understand that we offer support on a courtesy ~~base~~ only and not as a contractual service. Thus, first carefully read the [[The_VASP_Manual\| VASP Wiki]] and perhaps consider if this is a research question that a literature search or your ~~principle~~ investigator (PI) could help with.		Regarding installing or using VASP, the VASP developers try to answer your questions as swiftly as possible on the [https://www.vasp.at/forum/ VASP Forum]. We also greatly appreciate any [https://www.vasp.at/forum/viewforum.php?f=3 bug report] on the [https://www.vasp.at/forum/ VASP Forum] and created some space for [https://www.vasp.at/forum/viewforum.php?f=8 user-to-user discussion], as well as a [https://www.vasp.at/forum/viewforum.php?f=5 job market]. Please kindly understand that we offer support on a courtesy basis only and not as a contractual service. Thus, first carefully read the [[The_VASP_Manual\| VASP Wiki]] and perhaps consider if this is a research question that a literature search or your principal investigator (PI) could help with.

	For any other issues, see how to [https://www.vasp.at/info/contact/ contact the VASP team]!		For any other issues, see how to [https://www.vasp.at/info/contact/ contact the VASP team]!

Huebsch: Huebsch moved page Construction:Welcome to Welcome without leaving a redirect

2023-10-19T09:54:39Z

Huebsch moved page Construction:Welcome to Welcome without leaving a redirect

← Older revision	Revision as of 09:54, 19 October 2023
(No difference)

Huebsch at 12:17, 13 October 2023

2023-10-13T12:17:53Z

← Older revision		Revision as of 12:17, 13 October 2023
Line 25:		Line 25:
	== Learn a new method ==		== Learn a new method ==

	VASP has a [https://www.vasp.at/info/about/ broad spectrum of applications] in different fields all the way from [[many-body perturbation theory]] to classical [[molecular dynamics]]. A quick start is usually to find a corresponding [https://www.vasp.at/tutorials/latest/ tutorial], [[Examples\| example]] or [[:Category:~~HowTos~~\|how-to page]] in the corresponding [[:Special:Categories\|category]]. Also, study the [[Theory\|theoretical background]] by watching [https://www.youtube.com/channel/UCBATkNZ7pkAXU9tx7GVhlaw video lectures on the VASP Channel], attending a workshop announced in the [https://www.vasp.at/info/post/ news section of the VASP website] or a course at your University. To dive deeper, read [[Theory\|theory pages]] in the corresponding [[:Special:Categories\|category]] on the VASP Wiki and follow the related references.		VASP has a [https://www.vasp.at/info/about/ broad spectrum of applications] in different fields all the way from [[many-body perturbation theory]] to classical [[molecular dynamics]]. A quick start is usually to find a corresponding [https://www.vasp.at/tutorials/latest/ tutorial], [[:Category:Examples\| example]] or [[:Category:Howto\|how-to page]] in the corresponding [[:Special:Categories\|category]]. Also, study the [[Theory\|theoretical background]] by watching [https://www.youtube.com/channel/UCBATkNZ7pkAXU9tx7GVhlaw video lectures on the VASP Channel], attending a workshop announced in the [https://www.vasp.at/info/post/ news section of the VASP website] or a course at your University. To dive deeper, read [[Theory\|theory pages]] in the corresponding [[:Special:Categories\|category]] on the VASP Wiki and follow the related references.

	== Analyze ~~your data~~ ==		== Analyze VASP output ==

	~~Most~~ output of VASP is human readable and		The [[Output files\|output files]] written by VASP depends on the kind of calculation you are running.
			[https://www.vasp.at/py4vasp/latest/ py4vasp] is the most seamless tool to extract data from VASP calculations. It is a Python package developed by VASP developers and helps to get a quick look at data, as well as parse it to other common formats. Mind that it requires a VASP executable with [[Makefile.include#HDF5_support_.28strongly_recommended.29\|HDF5 support]]. Apart from that, most [[Output files\|output files]] are human-readable and there are various third party tools to visualize the results.

	== Get help ==		== Get help ==

	~~things you may want~~ to do		First, consider wether your issue is amongst the [[Known_issues\|known issues]] or [https://www.vasp.at/info/faq/ frequently asked questions (FAQs)].
	~~- Become a~~ VASP user		Regarding installing or using VASP, the VASP developers try to answer your questions as swiftly as possible on the [https://www.vasp.at/forum/ VASP Forum]. We also greatly appreciate any [https://www.vasp.at/forum/viewforum.php?f=3 bug report] on the [https://www.vasp.at/forum/ VASP Forum] and created some space for [https://www.vasp.at/forum/viewforum.php?f=8 user-to-user discussion], as well as a [https://www.vasp.at/forum/viewforum.php?f=5 job market]. Please kindly understand that we offer support on a courtesy base only and not as a contractual service. Thus, first carefully read the [[The_VASP_Manual\| VASP Wiki]] and perhaps consider if this is a research question that a literature search or your principle investigator (PI) could help with.
	- ~~install VASP~~ and ~~run your~~ first ~~test calculation~~
	~~- learn a new method~~
	~~- navigate~~ the Wiki
	~~- analyze~~ your ~~data~~
	~~- get~~ help

	~~resources~~		For any other issues, see how to [https://www.vasp.at/info/contact/ contact the VASP team]!
	~~- Wiki~~
	~~- Lectures on YouTube~~
	~~- website~~
	~~- Tutorials~~
	~~- Forum~~
	~~- Portal~~
	~~- known~~ issues
	~~- py4vasp~~

Huebsch: Created page with "Let us take a tour through the resources that are available to you as a VASP user! == Become a VASP user == The standard way to become a VASP user is that the head of your r..."

2023-10-13T10:44:27Z

Created page with "Let us take a tour through the resources that are available to you as a VASP user! == Become a VASP user == The standard way to become a VASP user is that the head of your r..."

New page

Let us take a tour through the resources that are available to you as a VASP user!

== Become a VASP user ==

The standard way to become a VASP user is that the head of your research group [https://www.vasp.at/sign_in/registration_form/ acquires a license] and registers you as a user on the [https://www.vasp.at/sign_in/portal/ VASP Portal]. At a high-performance-computing (HPC) center you can then immediately get access to a VASP executable by stating your license number.

Alternatively, you can apply to participate in a workshop with hands-on experience. The VASP developers infrequently organize workshops that are announced in the [https://www.vasp.at/info/post/ news section of the VASP website]. Additionally, there are many Universities offering courses where VASP is taught, as well as independent workshops by experienced VASP collaborators.

== Install VASP ==

If you have a more-or-less powerful compute infrastructure available to you, you can [[Installing_VASP.6.X.X| install VASP]] by compiling it yourself. There are some calculations that can even [[Personal_computer_installation|run on a standard laptop]], but we recommend a more powerful infrastructure to unlock the full potential of VASP. Download the source code of the latest release from the [https://www.vasp.at/sign_in/portal/ VASP Portal] and following the [[Installing_VASP.6.X.X| installation guide]] on the [[The_VASP_Manual| VASP Wiki]]. If you need help, post your question in the [https://www.vasp.at/forum/ VASP Forum]. There is a section addressing solely [https://www.vasp.at/forum/viewforum.php?f=2&sid=cda3c8abf5b010db3aa23a407d72beee installation issues]. To get a forum account, you need to be a registered VASP user.

Which hardware exactly fits your purpose depends on the kind of calculations you want to run. Furthermore, hardware development is a rapidly evolving field, so we cannot recommend specific hardware specifications, e.g., node size or a specific vendor to you. Have a look at the [Toolchains |toolchains] we are frequently testing to ensure compatibility with the compilers that come with your desired hardware. Run some smaller test calculations to see how the calculations for your application scale and have a look at factors that influence the [[Performance| performance of VASP]]. Particularly, consider what [[Parallelization| parallelization options]] and [[Memory| memory requirements]] apply.

== Basic usage ==

To get hands-on experience of the [[Calculation setup|setup of a calculation]], check out the [https://www.vasp.at/tutorials/latest/ tutorials based on Python notebooks]. You will quickly learn how to create the input for VASP by creating the proper input files and setting the correct tags to select the algorithm or adjust parameters. Additionally, there are [[:Category:Examples|examples]] and [[:Category:Tutorials|tutorials]] on the VASP Wiki.

== Navigate the VASP Wiki ==

The [[The VASP Manual|main page of the VASP Wiki]] shows [[The VASP Manual#Featured topics|featured topics]] that represents a rough book-like table of content. It covers a range from introductory topics, (i.e., the theoretical background and calculation setup), over the central chapters (the electronic ground state, ionic degree of freedom and excitations) up to some advanced considerations, (i.e., obtaining a local basis for the electronic state or optimizing performance).

Each [[:Special:Categories|category page]] provides an introduction to the topic. It links to tag and file documentation, further [[:Category:Theory|theory pages]], and [[:Category:Howto| how-to pages]] to describe common workflows. If the explanation is unclear or information is missing, visit the [https://www.vasp.at/forum/ VASP Forum]. The section [https://www.vasp.at/forum/viewforum.php?f=2 Using VASP] is dedicated to queries on the usage of VASP. The VASP developers are continuously improving the documentation, so this kind of feedback can help identify where we need to improve.

== Learn a new method ==

VASP has a [https://www.vasp.at/info/about/ broad spectrum of applications] in different fields all the way from [[many-body perturbation theory]] to classical [[molecular dynamics]]. A quick start is usually to find a corresponding [https://www.vasp.at/tutorials/latest/ tutorial], [[Examples| example]] or [[:Category:HowTos|how-to page]] in the corresponding [[:Special:Categories|category]]. Also, study the [[Theory|theoretical background]] by watching [https://www.youtube.com/channel/UCBATkNZ7pkAXU9tx7GVhlaw video lectures on the VASP Channel], attending a workshop announced in the [https://www.vasp.at/info/post/ news section of the VASP website] or a course at your University. To dive deeper, read [[Theory|theory pages]] in the corresponding [[:Special:Categories|category]] on the VASP Wiki and follow the related references.

== Analyze your data ==

Most output of VASP is human readable and

== Get help ==

things you may want to do
- Become a VASP user
- install VASP and run your first test calculation
- learn a new method
- navigate the Wiki
- analyze your data
- get help

resources
- Wiki
- Lectures on YouTube
- website
- Tutorials
- Forum
- Portal
- known issues
- py4vasp