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.
2.1 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.
3.1 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.
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.