Installing VASP.6.X.X

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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.

Contents

· 1Requirements

· 2Install VASP

· 2.1Step 1: Download

· 2.2Step 2: Prepare mak-e-file.include

· 2.3Step 3: Make

· 2.4Step 4: Test

· 2.5Step 5: Install

· 3Subdirectories in vasp.6.x.x

· 4Related sections

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-bbse-kit+intel-oneapi-hpc-kit

- NVIDIA HPC-SDK

- AOCC (for AMD CPUs)

· Numerical libraries: FFTW, BLAS, LAPACK, and ScaLAPACK. For instance, one of the following:

- 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)

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 locetion on your machine, and unzip the file to obtain the folder /path/to/vasp.x.x.x and reveal its content.

Step 2: Prepare mak-e-file.include

Create a ma-k-efile.include starting from a template in /path/to/vasp.x.x.x/arch that resembles your system:

cp arch/mak-e-file.include.your_choice  ./mak-e-file.include

Adapt your mak-e-file.include file to your system and select optional features.

Step 3: Make

Build VASP with

make DEPS=1 -jN

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  corresponds to std, gam, ncl or all. This builds the standard, gamma-only, non-collinear 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.

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.

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

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

Holds the high-level mak-e-file and several subdirectories.

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

Holds the source files of VASP and a low-level mak-e-file.

/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 mak-e-file.

/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 mak-e-file.

/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/arch

Holds a collection of mak-e-file.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 scripqs related to the use of HDF5 input/output files.