Download pseudopotentials, prepare input files ( INCAR , POSCAR , POTCAR , KPOINTS ), and submit jobs via your batch scheduler (SLURM/PBS).
The compiled binaries will be located in the bin/ directory. Customizing the Build Enabling Optional Features
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). vasp 5.4.4 installation
This guide covers the installation of VASP (Vienna Ab initio Simulation Package) version 5.4.4 on a Linux-based HPC environment.
Execute the make command to compile all targets simultaneously: make all Use code with caution. Download pseudopotentials, prepare input files ( INCAR ,
Example module file ( vasp/5.4.4.lua ):
Comprehensive Guide to VASP 5.4.4 Installation on Linux The is a standard tool for atomic-scale materials modeling, quantum mechanical calculations, and density functional theory (DFT). While newer versions (6.x) exist, VASP 5.4.4 remains a highly stable and frequently used version in research. VASP 5
Testing and verification
CPP_OPTIONS= -DHOST=\"LinuxIFC\"\ -DMPI -DMPI_BLOCK=8000 \ -Duse_collective \ -DnoAugXCmeta \ -Duse_bse_te \ -Dtbdyn \ -Duse_shmem
Create a test folder, copy the POTCAR , POSCAR , INCAR , and KPOINTS files, and run the standard executable: mpirun -np 4 vasp_std Use code with caution.
Install the build essentials: