VaspEdit
VASP, the Vienna Ab-initio Simulation Package, is a computational tool used by researchers to model the atomic-scale structure and properties of materials. Built for ab initio quantum-mechanical calculations, it is especially prominent in the fields of solid-state physics, chemistry, and materials science. The program relies on density functional theory (DFT) with a plane-wave basis and projector augmented-wave (PAW) potentials to predict energies, forces, and electronic structure for crystals, surfaces, defects, and molecular systems. In practice, VASP is used to optimize geometries, compute formation energies, analyze electronic band structures, and study diffusion pathways, pointing researchers toward a deeper understanding of material behavior under diverse conditions. Density functional theory plane-wave basis set PAW pseudopotentials
VASP is widely employed in both academic and industrial settings, valued for its accuracy, robustness, and comprehensive feature set. The software is distributed under a license that restricts public access to the source code, distinguishing it from many open-source packages. This licensing model has shaped how laboratories acquire and maintain their computational capabilities, balancing upfront software costs with ongoing development, support, and scalability on high-performance computing systems. Output formats such as OUTCAR, CHGCAR, WAVECAR, INCAR, POTCAR, and KPOINTS are common references in the workflow, guiding users through self-consistent field (SCF) cycles, relaxation runs, and post-processing analyses. open-source software proprietary software Molecular dynamics Kohn-Sham NEB
History
Origins and development
VASP originated in the early 1990s at the University of Vienna, where researchers led by Georg Kresse and Jürgen Furthmüller adapted and extended plane-wave methods for practical use in materials science. The project grew out of a need for a reliable, scalable tool capable of handling periodic systems with sophisticated exchange-correlation functionals and PAW-type potentials. Over successive generations, VASP incorporated features such as nonlocal pseudopotentials, spin polarization, spin-orbit coupling, non-collinear magnetism, and advanced solvers, broadening its applicability to a wide range of materials problems. Georg Kresse Jürgen Furthmüller University of Vienna
Impact and dissemination
Since its release, VASP has become a standard in many research communities. It is frequently cited in the literature for projects involving surface science, catalysis, battery materials, semiconductors, and defect theory. The balance of accuracy, performance, and user-oriented documentation contributed to its prominent role in high-throughput studies and detailed investigations of electronic structure. Users often reference the software in studies of band gaps, defect formation energies, diffusion barriers, and catalytic reaction energetics. GW electronic structure Surface science
Technical background
Theoretical framework
VASP operates within the framework of Kohn–Sham density functional theory, solving for electron density and associated observables under a chosen exchange–correlation functional. Typical functional choices include generalized gradient approximations like PBE and PBEsol, as well as hybrid functionals such as PBE0 and HSE06 for more accurate band gaps in certain systems. The code supports spin polarization and, in some configurations, non-collinear magnetism and spin–orbit coupling, enabling studies of magnetic materials and heavy-element systems. Density functional theory PBE HSE06 Kohn–Sham
Basis sets and potentials
A plane-wave basis underpins the electronic structure calculations, paired with PAW potentials or ultrasoft pseudopotentials to reduce the computational burden associated with core electrons. This combination yields reliable results for a broad set of materials, including transition metals and oxides, while allowing systematic convergence testing with respect to energy cutoff and k-point density. plane-wave basis set PAW pseudopotentials
Computational methods and capabilities
Key capabilities include structural optimization, vibrational analysis, finite-temperature molecular dynamics, and electronic-structure analysis. VASP provides algorithms for efficient SCF convergence, geometry optimization, and molecular dynamics simulations in the Born–Oppenheimer framework. It also offers tools for exploring transition states via the Nudged Elastic Band (NEB) method and for computing optical properties through dielectric response calculations and many-body perturbation theory extensions such as GW in certain workflows. Molecular dynamics NEB GW dielectric function
Output, interfaces, and workflows
Users interact with the package through a set of input and output files (INCAR, POTCAR, KPOINTS, CONTCAR, CHGCAR, WAVECAR, OUTCAR). The workflow typically involves preparing a structure, selecting a functional and potentials, choosing a k-point mesh and energy cutoff, running relaxations or dynamics, and then performing post-processing to extract energies, forces, and electronic properties. The ability to scale across high-performance computing resources is a hallmark of VASP, contributing to its adoption in large-scale studies. Kohn-Sham post-processing high-performance computing
Licensing and access
Licensing model
VASP is distributed under a commercial license. Academic licenses exist under terms that enable university affiliation and research use, while industrial and other institutional licenses may have different provisions. The non-public nature of the source code and the licensing framework shape how researchers obtain, install, and maintain the software, and they influence decisions about computational infrastructure, reproducibility, and long-term access. Researchers often weigh these considerations against the availability and capabilities of open-source alternatives. open-source software proprietary software crystal structure (as related concepts)
Relation to other software
The existence of VASP sits within a broader ecosystem of electronic-structure codes. Competing and complementary packages in the field include open-source options such as Quantum ESPRESSO and ABINIT, as well as other established codes with varying licensing and feature sets. These tools collectively support a wide range of materials modeling tasks, from routine structure optimization to advanced many-body calculations. Quantum ESPRESSO ABINIT pseudopotentials
Controversies and debates
Reproducibility vs. license models
A general tension in computational materials science concerns reproducibility and accessibility. Proponents of open-source software argue that source code transparency and permissive licensing facilitate reproducibility, peer scrutiny, and education. Critics of restrictive licensing contend that the closed-source model can hinder independent verification and broad participation, especially in environments with limited funding for software licenses. The VASP licensing approach exemplifies this debate, with supporters citing reliability, performance optimization, and vendor-supported development as advantages, while critics point to access limitations and the potential for vendor lock-in. open-source software reproducibility proprietary software
Performance, accuracy, and the research ecosystem
Advocates for VASP emphasize its mature, well-documented implementation, extensive feature set, and strong track record in producing reliable results across a range of materials systems. Critics highlight the importance of redundancy and diversity in the software ecosystem, noting that diverse open tools can cross-validate findings and foster innovation. In practice, many research groups maintain workflows that leverage multiple packages to balance coverage, reproducibility, and resource availability. Kohn–Sham Density functional theory Quantum ESPRESSO
Access and training
Access to high-quality materials modeling software is tied to institutional budgets and grant support. The centralized licensing model can influence the distribution of computational capacity within departments and across collaborations. At the same time, the presence of a stable, well-supported code base can lower barriers to entry for new researchers and ensure consistent training across cohorts. Training resources, tutorials, and user communities around VASP and similar tools play a significant role in shaping research practices and collaboration networks. education in science high-performance computing
See also