diff --git a/docs.it4i/software/chemistry/vasp.md b/docs.it4i/software/chemistry/vasp.md deleted file mode 100644 index f9d19d2020a5d6ee19accf8928f36420bbf3b387..0000000000000000000000000000000000000000 --- a/docs.it4i/software/chemistry/vasp.md +++ /dev/null @@ -1,57 +0,0 @@ -# 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 38fc5e740bf7470de620930ed4988f5f6be0a009..aff7185266bba7ce789ac06a84c6fb817dd21962 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -123,7 +123,6 @@ 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