From ddf05b1a0c4840a2315552789e77eae54e4d966b Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Jakub=20Krop=C3=A1=C4=8Dek?= <jakub.oprsteny@vsb.cz>
Date: Mon, 31 May 2021 09:45:20 +0000
Subject: [PATCH] VASP documentation v1.0.0
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docs.it4i/software/chemistry/vasp.md | 57 ++++++++++++++++++++++++++++
mkdocs.yml | 1 +
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create mode 100644 docs.it4i/software/chemistry/vasp.md
diff --git a/docs.it4i/software/chemistry/vasp.md b/docs.it4i/software/chemistry/vasp.md
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+# 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 aff718526..38fc5e740 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
--
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