Vasp 5.4.4 Installation 【100% NEWEST】

# Copy the tarball to your working directory
cp /path/to/vasp.5.4.4.tar.gz ~/software/
cd ~/software
tar -xzf vasp.5.4.4.tar.gz
cd vasp.5.4.4

Inside, you'll see directories: src/, arch/, testsuite/, etc. The key file you must create is makefile.include in the root directory.

VASP 5.4.4 requires you to specify the FFTW library path.

Example for Intel MKL linking:

MKL_PATH = /opt/intel/compilers_and_libraries/linux/mkl
FFTW_PATH = $(MKL_PATH)/interfaces/fftw3x
BLAS = -L$(MKL_PATH)/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
LAPACK =
SCALAPACK = $(MKL_PATH)/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group $(MKL_PATH)/lib/intel64/libmkl_intel_lp64.a $(MKL_PATH)/lib/intel64/libmkl_core.a $(MKL_PATH)/lib/intel64/libmkl_sequential.a -Wl,--end-group -lm

For large systems (>100 atoms), add to INCAR:

NPAR = 4          # Number of bands groups (tune)
LPLANE = .TRUE.   # Planar FFT decomposition

VASP is distributed under a commercial license. After signing the license agreement, you will receive the source tarball (e.g., vasp.5.4.4.tar.gz). vasp 5.4.4 installation

tar -xzf vasp.5.4.4.tar.gz
cd vasp.5.4.4

VASP 5.4.4 has a two-stage build: first the preprocess executable, then the main code.

OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o # Copy the tarball to your working directory

export FC=mpiifort    # Intel MPI Fortran wrapper
export CC=mpiicc
export CXX=mpiicpc

make std

This compiles the vasp_std executable. It uses the standard semilocal functionals (LDA, GGA). This should complete without errors if your makefile.include is correct.