Vasp 5.4.4 Installation

VASP (Vienna Ab initio Simulation Package) is one of the most powerful and widely used software packages for electronic structure calculations and quantum-mechanical molecular dynamics. Version 5.4.4, while not the absolute latest release, remains a workhorse in the computational materials science community due to its stability and mature feature set.

However, installing VASP is notoriously non-trivial. It requires a deep understanding of Fortran compilers, mathematical libraries, MPI parallelism, and the specific hardware architecture of your machine. This article provides a complete, battle-tested guide to compiling VASP 5.4.4 from source, covering everything from prerequisites to post-installation validation.

Navigate to your desired installation directory and extract the tarball.

tar -xvzf vasp.5.4.4.tar.gz
cd vasp.5.4.4

Create a test directory:

mkdir ~/vasp_test
cd ~/vasp_test
cp ../vasp.5.4.4/vasp_std .

Copy example input files from the VASP tarball testsuite/:

cp ~/software/vasp.5.4.4/testsuite/tests/si_base/POSCAR .
cp ~/software/vasp.5.4.4/testsuite/tests/si_base/INCAR .
cp ~/software/vasp.5.4.4/testsuite/tests/si_base/KPOINTS .
cp ~/software/vasp.5.4.4/testsuite/tests/si_base/POTCAR_Si .
mv POTCAR_Si POTCAR

Run on 4 cores:

mpirun -np 4 ./vasp_std

Monitor the output OUTCAR. Look for:

Check with grep "energy without entropy" OUTCAR – you should see reasonable numbers.

Cause: MKL linking order incorrect.
Solution: Link sequential MKL libraries in the right order:
-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm

VASP is not open-source. You must have a valid commercial license from the VASP Software GmbH. Once licensed, you will receive: vasp 5.4.4 installation

Key flags explained:

cd $HOME/src
tar -xzf vasp.5.4.4.tar.gz
cd vasp.5.4.4

make veryclean