Vasp 5.4.4 Installation ^new^ -

For RHEL/CentOS:

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

You need a Fortran 2008+ compliant compiler and MPI (Message Passing Interface) for parallel runs. We will use:

(e.g., for Linux):

module load intel/2021.4.0 module load intel-oneapi-mpi/2021.4.0 module load intel-oneapi-mkl/2021.4.0 Use code with caution.

VASP 5.4.4 requires you to specify the FFTW library path.