Vasp.5.4.4.tar.gz Access

FC = ifort FCL = mpiifort -mkl

Package Name: vasp.5.4.4.tar.gz
Version: 5.4.4
Release Date: 2018 (approx.)
Distribution Format: Source tarball (.tar.gz compression)

Best for a forum, GitHub readme, or lab group guide.

Subject: How to Compile vasp.5.4.4.tar.gz on Modern Clusters

So you’ve received the vasp.5.4.4.tar.gz archive from your PI or the VASP portal. Before you start compiling, here is a quick checklist to ensure your build runs efficiently on modern hardware. vasp.5.4.4.tar.gz

Step 1: The Makefile Version 5.4.4 changed the compilation game by introducing the makefile.include system. You no longer need to edit the main Makefile directly. Copy makefile.include.linux_intel (or the appropriate template for your architecture) to the root directory and name it makefile.include.

Step 2: Compiler Flags If you are building on a cluster with Intel CPUs, stick with the Intel compilers (mpiifort).

Step 3: Libxc Integration VASP 5.4.4 was one of the first versions to play nicely with external libraries for meta-GGAs. If you plan on using SCAN or other advanced functionals, ensure you link the libxc library in your makefile.

Common Error: If you get a segmentation fault immediately upon running, it is usually an OpenMP conflict. Try setting: export OMP_NUM_THREADS=1 in your submission script, or recompile with -qopenmp flags removed if you don't need threading. FC = ifort FCL = mpiifort -mkl Package Name: vasp

Happy computing!

make veryclean   # Cleans previous builds
make std         # Builds standard version (vasp_std)
make gam         # Builds gamma-point only version (vasp_gam, faster for large supercells)
make ncl         # Builds non-collinear version (vasp_ncl, for magnetism/SOC)

If successful, you will see three executables in the root directory.

FFTW_ROOT ?= /path/to/fftw3 LLIBS += -L$(FFTW_ROOT)/lib -lfftw3

If you derive scientific results using vasp.5.4.4.tar.gz, follow these best practices: Step 3: Libxc Integration VASP 5

  • Containerize: Use Singularity/Apptainer to create a container of your exact build: 
    singularity build vasp544.sif sandbox/ vasp_std

    • Once you have a working binary from vasp.5.4.4.tar.gz, your workflow typically involves:

  • Tools: Use vaspkit, pymatgen, or ASE to parse outputs.

    • Note: Legacy vasp_std from 5.4.4 produces binary WAVECAR files that are portable across compilers of the same endianness—unlike the HDF5 format of VASP6.

    The release of vasp.5.4.4.tar.gz represents a substantial advancement in computational materials science tools. With its improved performance, expanded functionality, and user-friendly interface, VASP 5.4.4 solidifies its position as a leading package for ab initio simulations. Whether you are a seasoned researcher or a newcomer to the field, VASP 5.4.4 offers powerful capabilities to explore and understand materials at the atomic scale.