Installing VASP.6.X.X

As a license holder, you can download the source code of VASP from the VASP Portal. If your system fulfills the requirements, you can install VASP.6.X.X by following the steps below. There is a separate guide to installing VASP.5.X.X.

Requirements

For the compilation of VASP one needs:

• Compilers for Fortran (at least F2008 compliant), C, and C++. For instance, one of the following compiler suites:

- gcc

- intel-oneapi-base-kit+intel-oneapi-hpc-kit

- NVIDIA HPC-SDK

- AOCC (for AMD CPUs)

Mind: For the OpenACC GPU port of VASP (to run on GPUs) on must use the compilers from the NVIDIA HPC-SDK (>=21.2).

• Numerical libraries: FFTW, BLAS, LAPACK, and ScaLAPACK. For example, one of the following combinations:

- intel-oneapi-mkl

- FFTW + OpenBLAS + ScaLAPACK

- NVIDIA HPC-SDK (comes with OpenBLAS and ScaLAPACK) + FFTW

- AOCL (for AMD CPUs)

• An implementation of the Message Passing Interface (MPI). For instance, one of the following:

- intel-oneapi-mpi

- OpenMPI

- NVIDIA HPC-SDK (comes with OpenMPI)

These are the required components to build VASP. Additionally, we strongly recommend enabling HDF5 support by providing a suitable HDF5 library in the makefile.include file (see the HDF5 section here). Optional features available through external libraries such as libxc, libbeef, and others can also be found here.

To find a combination of compilers and libraries that works, have a look at our list of validated toolchains. On a personal computer, i.e., your desktop machine or laptop, you may use these validated instructions.

Install VASP

Step 1: Download

Download the source code of VASP from the VASP Portal, copy it to the desired location on your machine, and unzip the file to obtain the folder /path/to/vasp.x.x.x and reveal its content.

Step 2: Prepare makefile.include

Create a makefile.include starting from a template in /path/to/vasp.x.x.x/arch that resembles your system:

cp arch/makefile.include.your_choice  ./makefile.include

Adapt your makefile.include file to your system and select optional features.

Step 3: Make

Build VASP with

make DEPS=1 -jN <target>

where DEPS=1 -jN is optional and selects the parallel mode of make with N being the number of jobs you want to run, and <target> corresponds to std, gam, ncl or all. This builds the standard, gamma-only, noncollinear or all versions of VASP. The executables are vasp_std, vasp_gam, and vasp_ncl, respectively, which are located at /path/to/vasp.X.X.X/bin/.

Step 4: Test

Run the test suite with

make test

to confirm the build was successful.

Tip: If there are issues, the VASP Forum [installation issues] is the appropriate place to seek support.

Warning: VASP.6.1.0, VASP.6.1.1, and VASP.6.1.2 have a potentially serious issue related to the test suite. Please read about it in the known issues.

Step 5: Install

Copy the executables to the system $PATH or append /path/to/vasp.x.x.x/bin/ to the environment variable with

export PATH=$PATH:/path/to/vasp.x.x.x/bin

for instance in your ~/.bashrc. You may also need to set ulimit -s unlimited in your ~/.bashrc.

Subdirectories in vasp.6.x.x

The build system of VASP (as of versions >= 5.4.1) comprises the following subdirectories:

                  vasp.x.x.x (root directory)
                               |
         ------------------------------------------------
        |        |        |         |          |         |
       arch     bin     build      src     testsuite   tools
                                    |
                              ----------------------
                             |      |      |        |       
                            lib   parser  fftlib  vaspml

/path/to/vasp.x.x.x/

Holds the high-level makefile and several subdirectories.

/path/to/vasp.x.x.x/src

Holds the source files of VASP and a low-level makefile.

/path/to/vasp.x.x.x/src/lib

Holds the source of the VASP library (used to be vasp.X.lib) and a low-level makefile.

/path/to/vasp.x.x.x/src/parser

Holds the source of the LOCPROJ parser (as of versions >= 5.4.4) and a low-level makefile.

/path/to/vasp.x.x.x/src/fftlib

Holds the source of the fftlib library that may be used to cache fftw plans.

/path/to/vasp.x.x.x/src/vaspml

Holds the source of the vaspml library containing machine-learning features (versions >= 6.5.0).

/path/to/vasp.x.x.x/arch

Holds a collection of makefile.include.* files.

/path/to/vasp.x.x.x/build

The different versions of VASP, i.e., the standard, gamma-only, non-collinear versions will be built in separate subdirectories of this directory.

/path/to/vasp.x.x.x/bin

Here make will store the executables.

/path/to/vasp.x.x.x/testsuite

Holds a suite of correctness tests to check your build.

/path/to/vasp.x.x.x/tools

Holds several python scripts related to the use of HDF5 input/output files.

Validated Toolchains via CI

Please find on this toolchains page a comprehensive guid on which software stacks and versions are validated by our CI. Makefiles for those validated toolchains can be found in the arch subdirectory in VASP, or on this separate page.

Install on a common Linux distribution

If you plan to install VASP on any of the big linux distributions e.g. Debian, Ubuntu, Fedora, or Rocky Linux, please take a closer look on the separate page for Personal computer installations. There you also find instructions for Max OS X on M-series chips. For installation under Windows 11, please use WSL to install one of the supported distributions first.

Related sections

Toolchains, makefile.include, Precompiler options, Compiler options, Linking to libraries, Validation tests