• Get started


    1 Quick start

    Install VASP and find the tutorial that suits you. You will need the VASP executable in your system path and a working directory in which you run the tutorials.

    export PATH=$PATH:path/to/vasp.X.X.X/bin
    export TUTORIALS="path/to/tutorials/working/directory"
    

    As a beginner, start with Atoms and molecules.


    2 Set up your workspace

    2.1 Install VASP

    Follow the guide to installing VASP 6.X.X on the VASP Wiki! To make the most of these tutorials, we recommend installing as many optional features as possible, such as hdf5 support, linking Wannier90, etc.

    2.2 Download tutorials (optional)

    The option to download a specific tutorial is given at the beginning of each tutorial. Try to download this page as Jupyter notebook!

    On a remote machine, you may use curl -O or wget.

    curl -O https://www.vasp.at/tutorials/latest/get_started.zip
    
    2.2.1 Using JupyterLab

    To open the notebook, we recommend using JupyterLab. It enables working with the terminal, Jupyter notebooks and more inside your browser.

    At the location of the notebook, enter

    jupyter lab
    

    This will open a workspace in a browser window.

    Advise: Above the file browser, you can see a plus-icon. Click it to open a new launcher and choose terminal to open a terminal window. To view the terminal and the notebook windows side-by-side, you can drag the tab to the bottom-center and hover until a blue area appears, then drop it. Because of the width of some output, we recommend to use a horizontal split view, rather than a vertical one.

    2.2 Install py4vasp (optional)

    The python package py4vasp is a convinient interface to VASP output. Most tutorials can be done at least partially without it, but we recommend installing py4vasp.


    3 Tips to get started

    3.1 Where to start

    The recommended order is to work from top to bottom in the navigation on the left-hand side. As a beginner, start with Atoms and molecules - Part 1: Introduction to VASP. It covers the basics of density-functional theory and ionic relaxation.

    To learn more about the theory, follow the VASP Channel on YouTube or attend a workshop. We look forward to seeing you there!

    3.2 Basic terminal commands

    Commands that you should familiarize yourself with are ls, cd, rm, cp, pwd, and bash. You can enter

    man cmd
    

    into the terminal and hit enter to get a manual for the command cmd. Replace cmd with the command you do not know, and press q to quit the manual. Also check out

    mpirun --help
    

    Alternatively, you can search on your favorite search engine. Other commands that might come in handy include tail -f, cat, vim.

    3.3 vasp_rm

    It is handy to create a bash executable named vasp_rm and add it to your system path. The script should remove all files that are written by VASP, and hence might read as follows

    #!/bin/bash
    
    rm -f CHG CHGCAR CONTCAR STOPCAR DOSCAR DYNMAT EIGENVAL IBZKPT OPTIC OSZICAR OUTCAR PROCAR PCDAT WAVECAR XDATCAR PARCHG vasprun.xml REPORT wannier90.win wannier90_band.gnu wannier90_band.kpt wannier90.chk wannier90.wout vaspout.h5 PENALTYPOT HILLSPOT ML_LOGFILE ML_ABN ML_FFN ML_HIS ML_REG
    

    Depending on the kind of calculations you want to run you may omit or add files to that list.

    Then, you can enter the follwing in the directory which you want to clean up:

    vasp_rm
    

    If you want to keep selected files, you can rename them, for instance

    cp OUTCAR OUTCAR.ref
    

    or with any other change in the filename.


    4 Find help

    The VASP Wiki is the user manual for VASP. Also, check out the documentation of py4vasp.

    Meet the VASP Community in the VASP Forum! Here, you can ask questions to other users and get technical support from the VASP Team.


  • Atoms and Molecules

    Isolated atoms and molecules are a good starting point to run your first VASP calculation and get familiar with the basic input and output. At the beginning of each example, you can see exactly what you will learn and in the end there are a couple of questions to test yourself.

    Further resources

    For lectures, check out the latest videos on the VASP Channel. Also check out the VASP Wiki for a detailed documentation on features in VASP.


  • Bulk systems

    A bulk system is a model for the part of matter which is not influenced by its surface. In this tutorial, let us focus on modelling crystals that have a small unit cell with periodic boundary conditions. You can learn how to perform density-functional-theory calculations and structure optimization in VASP.

    Further resources

    For lectures, check here:


  • Molecular dynamics

    Molecular dynamics (MD) is used to simulate the motion of atoms (and molecules) according to the forces acting on each particle at each time step. Here, you can learn how to perform MD simulations in VASP.

    Further resources

    For lectures, check here:

    Also check out the Category:Molecular Dynamics on the VASP Wiki for a detailed documentation of MD features implemented in VASP.


  • Hybrid functionals

    Hybrid functionals represent a special category of exchange-correlation functionals, that mix some amount of Fock exchange into a density functional. This approach is inspired by the well-known Hartree–Fock (HF) method, which has an exact solution for uncorrelated systems.

    Further resources

    For lectures, check here:

    Also check out the hybrids-functionals category on the VASP Wiki for a detailed overview of hybrid functionals implemented in VASP.