Vasp.5.4.4.tar.gz __hot__ -
File Profile: vasp.5.4.4.tar.gz
File Name: vasp.5.4.4.tar.gz
Software: VASP (Vienna Ab initio Simulation Package)
Version: 5.4.4
Format: Compressed Tarball (gzip compressed tape archive)
Category: Scientific Computing / Materials Science / Quantum Mechanics
Overview
vasp.5.4.4.tar.gz is the archived source code distribution of VASP 5.4.4, a widely used electronic structure computation package based on density functional theory (DFT), pseudopotentials, and the projector augmented wave (PAW) method. This version represents a mature release in the VASP 5.4.x series, balancing performance, accuracy, and stability for large-scale atomistic simulations in materials science, chemistry, and condensed matter physics. vasp.5.4.4.tar.gz
- G. Kresse and J. Hafner, Phys. Rev. B (1993-1994)
- G. Kresse and J. Furthmüller, Comput. Mater. Sci. (1996)
- And specifically for 5.4.4: The VASP manual (vasp.at).
Performance Optimization: Improved parallelization over MPI and OpenMP, vital for high-performance computing (HPC) clusters. File Profile: vasp
Performance Optimizations: Enhanced scaling for many-core processors and clusters. INCAR: Parameters for the simulation (e.g.
- Intel ifort (2020 update): ~100 ns/day for Si64 cell.
- GNU gfortran (10.2): ~85 ns/day. Always use Intel if your license permits.
INCAR: Parameters for the simulation (e.g., ENCUT, PREC, ALGO). POSCAR: Lattice geometry and ionic positions. KPOINTS: The k-point mesh for Brillouin zone sampling. POTCAR: The pseudopotentials for each atomic species. 5. Proper Citation
, version 5.4.4. This specific release is a landmark "stable" version used extensively in computational chemistry and materials science for performing quantum mechanical molecular dynamics (MD) simulations. 📦 What is in the Archive?
Part 4: Compiling vasp.5.4.4.tar.gz – A Step-by-Step Guide
Compiling VASP is notoriously environment-sensitive. Below is a robust workflow for a typical Linux HPC cluster using Intel compilers (if available) or GCC.
