Vasp 5.4.4 Installation Page

The Complete Guide to VASP 5.4.4 Installation: From Tarball to DFT Calculations

FC = mpif90 FCL = mpif90 CC = mpicc CXX = mpicxx

  1. Unpack source:

    With a working VASP 5.4.4 installation, you are now ready to compute accurate electronic structures, phonon spectra, and reaction barriers – pushing the frontiers of computational chemistry and condensed matter physics. vasp 5.4.4 installation

    Ensure FC (Fortran Compiler) and CPP (Preprocessor) are set correctly. The Complete Guide to VASP 5

    1. Fortran Compiler: VASP 5.4.4 is written in Fortran 90/95 (with some F2003). Intel ifort (classic, not LLVM-based ifx) is the gold standard. GNU gfortran (≥ 6.0) works but often yields 10-20% slower performance.
    2. MPI Implementation: VASP is a parallel code. Intel MPI, OpenMPI (≥ 2.0), or MPICH. Critical: The MPI wrapper (mpif90, mpirun) must use the same Fortran compiler you intend for VASP.
    3. Math Libraries:
      • Fortran and C compilers with MPI wrappers (Intel ifort/icc + Intel MPI, or GNU gfortran/gcc + OpenMPI/MPICH, or PGI).
      • MPI library (OpenMPI or MPICH or vendor MPI).
      • Optimized BLAS/LAPACK (Intel MKL recommended) or OpenBLAS.
      • FFT library: FFTW or the FFT in VASP (FFTW recommended).
      • Optional: ScaLAPACK/ELPA for parallel diagonalization (recommended for large runs).
      • Make, wget, tar, environment modules as needed.
      • FC=mpif90 or mpifort (OpenMPI)
      • BLAS/LAPACK/SCALAPACK variables point to system-provided libs (or link to OpenBLAS)
      • INCS and OBJECTS: set FFTW3 include and library locations (FFTW3_LIBS_MPI)
      • LLIBS = $(SCALAPACK) $(FFTW3_LIBS_MPI) $(LAPACK) $(BLAS)