Vasp 5.4.4 Installation ^new^

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

make veryclean # Wipe previous attempts make std # Standard version (no additions) make gam # Gamma-only version (for large systems, ~2x faster) make ncl # Non-collinear version (for magnetism/SOC)

This specific version, part of the well-established 5.X.X branch, is widely used and its installation process serves as a reliable baseline for many older and well-documented systems. vasp 5.4.4 installation

tar -xzf vasp.5.4.4.tar.gz cd vasp.5.4.4 cp arch/makefile.include.linux_intel makefile.include # Start with Intel template

: Run the make command to compile the executable versions. make std : Standard version for k-point sampling. make gam : Gamma-point only version (optimized for speed). make ncl : Non-collinear version (for spin-orbit coupling). make all : Compiles all three. 3. Verification cd $HOME/src tar -xzf vasp

Note: Ensure that -I/usr/include correctly points to the directory containing fftw3.f on your system. Compiling VASP

Open makefile.include and adjust the paths to your MKL/MPI libraries if they are not in the default locations. Typical edits include: make gam : Gamma-point only version (optimized for speed)

If successful, you will find three executable files in the build/std , build/gam , and build/ncl directories: vasp_std vasp_gam vasp_ncl 5. Installing the VASP Library

Before typing a single make command, you must ensure your system meets the requirements. VASP 5.4.4 is designed for Linux/Unix systems (including macOS with modifications, but this guide focuses on Linux HPC clusters).

This step, where you prepare the makefile.include configuration file, is critical and where most issues arise. VASP's build system, introduced in version 5.4.1, relies on this file to define compilers and library paths.

You need standard development utilities. On Ubuntu/Debian-based systems, install them using: