diff --git a/docs.it4i/software/chemistry/vasp.md b/docs.it4i/software/chemistry/vasp.md new file mode 100644 index 0000000000000000000000000000000000000000..f9d19d2020a5d6ee19accf8928f36420bbf3b387 --- /dev/null +++ b/docs.it4i/software/chemistry/vasp.md @@ -0,0 +1,57 @@ +# VASP + +## Introduction + +The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. + +To use VASP, You need academic licenses from the University of Vienna. Follow the [official FAQ instructions](https://www.vasp.at/faqs/) at the [official website](https://www.vasp.at/). + +Once obtained, it is necessary to send us a list of authorized users and their IDs for which you need this access. Please, use only [our ticketing system](https://support.it4i.cz/rt). We are responsible for verifying your licences, and as such, you will be allowed to use VASP in our enviroment only **after** the sucessful verification. + +## Installed Versions + +For the current list of installed versions, use: + +```console +ml av vasp +``` + +## Running Jobs + +To learn how to submit a job, please refer to the [Job Submission and Execution](https://docs.it4i.cz/general/job-submission-and-execution/) part of this documentation. + +VASP uses a [Message Passing Interface](https://en.wikipedia.org/wiki/Message_Passing_Interface) to distribute the workload, and as such can be run via the `mpirun` command, such as + +```console +mpirun vasp_std +``` + +### VASP Compilations + +VASP can be ran using several different binaries, each being compiled for a specific purpose, for example: + +* `vasp_std` is the standard VASP binary for regular jobs +* `vasp_ncl` must be used when running non-collinear (spin-orbit coupling) jobs +* `vasp_gam` is optimized for calculations at the Gamma point + +<!--- + +* `vasp_gpu_std` is a compilation for GPU calculations +* `vasp_gpu_ncl` has to be used when running a non-collinear job on GPU + +--> + +## Tutorials and Examples + +Tutorials and examples can be found at the [offical VASP wiki](https://www.vasp.at/wiki/index.php/The_VASP_Manual), specifically in the sections [Tutorials](https://www.vasp.at/wiki/index.php/Category:Tutorials) and [Examples](https://www.vasp.at/wiki/index.php/Category:Examples). These should provide you with enough information to write and run your own jobs. + +VASP wiki also contains all the necessary information about the input and output files, tags, algorithms, and much more. + +## Useful Links + +* [VASP documentation](https://www.vasp.at/documentation/) containing all the necesary links, including to the VASP wiki, VASP workshop lectures resources, and other +* [VASP wiki](https://www.vasp.at/wiki/index.php/The_VASP_Manual) is **the** resource for questions regarding anything VASP-related + * [offline PDF version](https://cms.mpi.univie.ac.at/vasp/vasp.pdf) +* [VASP forum](https://www.vasp.at/forum/) to look up \& ask questions +* [how to cite VASP](https://www.vasp.at/forum/viewtopic.php?f=4&t=2971) +* [Google](https://www.google.com) :) diff --git a/mkdocs.yml b/mkdocs.yml index aff7185266bba7ce789ac06a84c6fb817dd21962..38fc5e740bf7470de620930ed4988f5f6be0a009 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -123,6 +123,7 @@ nav: - COMSOL: software/cae/comsol/comsol-multiphysics.md - Licensing and Available Versions: software/cae/comsol/licensing-and-available-versions.md - Chemistry: + - VASP: software/chemistry/vasp.md - Gaussian: software/chemistry/gaussian.md - Molpro: software/chemistry/molpro.md - NWChem: software/chemistry/nwchem.md