Vasp 5.4.4 Installation [2021] Jun 2026

VASP (Vienna Ab initio Simulation Package) is one of the most widely used software packages for electronic structure calculations and quantum-mechanical molecular dynamics. While newer versions (5.4.4+, 6.x) exist, version remains a popular "stable classic" – robust, extensively benchmarked, and compatible with a vast ecosystem of post-processing tools (VASPKIT, VESTA, p4vasp, etc.).

VASP 5.4.4 uses a pre‑configured makefile.include file. Copy the closest template and edit it.

Choose the one that matches your system and copy it to the top-level directory: vasp 5.4.4 installation

FC = mpif90 FFLAGS = -O2 -march=native OFLAG = -O2 OFLAG_IN = $(OFLAG)

Inside, you'll see directories: src/ , arch/ , testsuite/ , etc. The key file you must create is makefile.include in the root directory. VASP (Vienna Ab initio Simulation Package) is one

Replace /path/to/vasp.5.4.4/bin with the actual path on your computer. Save the file and restart your terminal. If you ran into errors during the installation, tell me: you used (Intel or GNU) The exact error message printed on your screen Your operating system version Share public link

The makefile.include.linux_intel is usually a good starting point. Here are the typical modifications: Copy the closest template and edit it

export VASP_PP_PATH=/path/to/pseudopotentials

mpirun vasp_std

make std