News

Dear Users,

The maintenance is completed and all services should be fully operational again. If you notice anything in forum, portal or wiki that is not working as expected, please get in touch with us.

Thank you for your understanding.

The VASP Team

Original message

Dear Users,

We will be conducting essential maintenance on our website today from 12:00 to 17:00 (CEST). During this window, you will not be able to post in the forum or make changes in the portal. We aim to keep read access running as much as possible but you may experience short disruptions.

We apologize for any disruption this may cause to your activities and thank you for your understanding.

We will do our best to complete the work efficiently.

Best regards,

The VASP Team

Date: Nov 11 - 13, 2025 Venue: Zoom event

We invite you to participate in a three-day workshop: “Electron-phonon interactions in VASP”. You will be introduced to electron-phonon interactions, a new feature in VASP, and how it affects physical observables.

A foundation in phonons from first principles will form a prelude to electron-phonon interactions. In this first lecture, phonons will be presented from a theoretical and computational perspective. You will then step from theory to application, performing phonon calculations in an accompanying hands-on session. Each lecture will be delivered by experts and followed by a Q&A session afterwards.

Having covered the basics of phonons, you will be introduced to electron-phonon interactions, combining electronic and vibrational degrees of freedom. In this second lecture, you will be guided through the theory of electron-phonon interactions and how to calculate the renormalized bandgap. Two approaches will be described: the stochastic sampling approach and many-body perturbation theory, which you will then apply in the associated hands-on session.

The third and final lecture will cover electronic lifetimes and transport properties from electron-phonon scattering. These properties include the conductivity of metals, the mobility of charge carriers in semiconductors, and doping. Thermal conductivity, thermoelectric coefficients, and the ZT figure of merit will also be introduced. The third and final hands-on session will help you develop your confidence with these calculations.

The theory and techniques that you learn in this workshop will add electron-phonon interactions to your toolkit.

Note: This workshop will not include superconductivity or Raman scattering.

For those interested in preparing, a phonon lecture is available on our YouTube channel.

Registration opens on September 15, 2025. Please save the date because the number of spots is limited.

Go to the event page!

We are pleased to announce a new version of VASP with a number of resolved issues. Please check the list of known issues for more context. If you have an active VASP license, you can download the new version in the VASP Portal.

Date: Mar 26 - 28, 2025 Venue: Zoom event

We invite you to participate in the first VASP workshop of the year, three days on nuclei and core electrons in VASP - Getting close to the nucleus. You will be introduced to VASP and PAWs, before learning more advanced techniques like how to model nuclear magnetic resonance (NMR) and X-ray absorption spectroscopy (XAS).

You will begin by learning about the description of core electrons in PAW, followed by the behavior of nuclei in magnetic fields as is done in NMR, as well as looking beyond the valence to the core electrons in the context of XAS. Experts will present lectures on each of these topics. In the NMR lecture, you will learn how the nuclei behave in a magnetic field calculating their chemical shifts and the hyperfine coupling. Following NMR, in the XAS lecture, you will learn how the super-cell core-hole (SCCH) method and the Bethe-Salpeter equation (BSE) are applied to model the absorption of X-rays by core electrons.

The lectures will be accompanied by three hands-on sessions. Here you will learn the basics of VASP, as applied to atoms and molecules, in an introductory session. You will then go into more advanced calculations using SCCH and BSE to model XAS, followed by the chemical shift and hyperfine coupling to model NMR. You will be assisted throughout these sessions by a team of VASP developers.

The techniques you learn in this workshop will aid you in solving your own research problems at and around the nucleus.

Registration opens on February 11, 2025. Please save the date because the number of spots is limited.

Go to the event page!

We are pleased to announce a new version of VASP with many exciting new features. Please check out their documentation to learn more about what new quantities and methods are available to you now. If you have an active VASP license, you can download the new version in the VASP Portal.

Date: June 30 - July 04, 2025 Venue: University of Rennes, France

We invite you to a whole week of in-person workshop, Introduction to advanced techniques, where you have the unique opportunity to learn the usage, power, and limitations of VASP accompanied by in-person tutoring of the authors and developers of the code. The activities, incl. lectures, hands-on sessions, a poster session, and a Gala dinner, are aimed at graduate students and researchers from industry and academia. The only pre-requisite is a basic knowledge of solid-state physics and chemistry. The main focus is mastering phonon calculations, considering electron-phonon coupling, and treating magnetic systems, but we will touch on other topics to provide a brought perspective.

The following topics will be covered:

• Introduction to the projector-augmented wave (PAW) method;
• Basics of structure optimization and machine learning force fields (MLFF);
• Data analysis and visualization using py4vasp;
• Electron-phonon coupling (new!) and phonons without external packages;
• Magnetism (spin-polarized, SOC, noncollinearity, MAE, spin torque);
• Exchange-correlation functionals revisited. 

Go to the event page!

We are hiring: Two Python Developers / Data Scientists

Location: VASP Software GmbH, Vienna, Austria

At the VASP Software GmbH, we develop the leading software for the simulation of condensed matter systems from first principles. We are looking for two talented Python developers or data scientists to join our international team. You will develop machine-learning models for ab-initio properties based on large datasets, contribute to py4vasp, and engage in projects that match your scientific expertise.

We offer you

• The opportunity to focus on software development without the administrative burden typical of research positions.
• To transform and accelerate materials simulations by incorporating the latest machine learning techniques.
• Flexible working hours including working from home (fully remote work is not possible).
• A long-term, competitively paid position without grant or tenure-track constraints.

You are a strong candidate if you

• Have a solid background in Python, especially experience with machine learning libraries (PyTorch, JAX, etc.).
• Have a background in automated data acquisition, data storage and data curation.
• Enjoy code development for scientific applications and want to improve your skills.
• Have a PhD related to first-principles simulations or machine-learning in materials science, chemistry, or physics.
• Have contributed to significant software projects in an academic or an industrial setting.

You stand out if you

• Bring experience in integrating ML frameworks into scientific workflows.
• Have worked with ab-initio simulation tools like VASP or developed scientific software.
• Developed graphical applications for the web browser with JavaScript or Python.
• Have written Fortran or C/C++ code.
• Are familiar with common scientific Python tools like ASE, AiiDA, pymatgen, …
• Have previous expertise in the field of electrochemistry.
• Are familiar with methods beyond density functional theory including but not limited to quantum Monte-Carlo methods.

We encourage candidates of all backgrounds and experiences to apply—if you’re excited about the opportunity, we’d like to hear from you! Please send your CV and a motivational letter to martin.schlipf@vasp.at (subject: Python Developer / Data Scientist Position) with christian.hirsch@vasp.at in cc. If possible, please include a link to a GitHub repository displaying your work.

On November 12, 2024, we will begin selecting candidates for an interview.

Date: Nov 06 - 08, 2024 Venue: Zoom event

We invite you to participate in a three-day workshop, Exploring chemical reactions in VASP, where you will learn basic and advanced simulation techniques for determining the kinetics of elementary reaction steps. You will develop a foundation within both the harmonic and anharmonic approaches and learn about the strengths and weaknesses of each. Simple and more complex reactions will be covered in detail to aid you in studying reactions in VASP.

Over three lectures, you will learn about the methods available in VASP for investigating transition states of chemical reactions. In the first lecture, you will be introduced to the complexities of applying machine learning (ML) to reactions. The second lecture will cover how to compute energetics within the harmonic approximation using static approaches, such as the nudged elastic band (NEB) technique and the improved dimer method (IDM) to find the transition state. These will then be transformed into reactant and product by following the intrinsic reaction coordinate (IRC). The final lecture will go through anharmonic energetics using molecular dynamics (MD) and biased sampling techniques to study rare events such as chemical reactions.

These lectures will be accompanied by two hands-on sessions. You will review each of the static methods before applying them to the rate-determining step in a zeolite-catalyzed reaction. These static techniques will set you up for computing reaction profiles using demanding ab-initio MD techniques, such as the Blue Moon ensemble. You will be assisted throughout these sessions by a team of VASP developers.

The techniques you learn in this workshop will aid you in solving your own problems with studying chemical reactions and add to your toolkit for investigating transition states in VASP.

Registration opens on October 06, 2024. Please save the date because the number of spots is limited.

Go to the event page!

Date: July 03 - 05, 2024 Venue: Zoom event

Join us for a comprehensive three-day workshop, From Setup to Solution—Getting Started with VASP, designed to provide beginners with a solid foundation in the fundamentals of Density Functional Theory (DFT) and the Projector Augmented Wave (PAW) method. Throughout the workshop, participants will explore the theoretical underpinnings of DFT and PAW, gaining a deep understanding of these essential concepts in computational materials science.

This workshop offers a hands-on approach to mastering VASP, guided by a series of three lectures focusing on key aspects of electronic structure calculations. The first lecture will introduce participants to the basics of DFT and the PAW method, laying the groundwork for understanding the principles behind VASP. The second lecture will explore techniques for converging the electronic structure, providing participants with practical insights into which algorithms are available and how to enhance the accuracy and efficiency of their simulations. The third lecture will focus on structure optimization, guiding participants through the process of setting up structures and relaxing them to achieve stable and realistic configurations.

In addition to the lectures, participants will engage in guided hands-on sessions, allowing them to apply the concepts learned in practice. Attendees will learn run some fundamental VASP calculations and explore all steps from input preparation to result analysis. Moreover, participants will have the unique opportunity to interact directly with the developers of VASP to discuss the tutorials as well as get advice on their own research.

Don’t miss this opportunity to kickstart your journey into the world of computational materials science with VASP. Whether you’re new to electronic structure calculations or looking to deepen your understanding, this workshop is your gateway to unlocking the full potential of VASP for research and discovery.

Registration opens on June 03, 2024. Please save the date because the number of spots is limited.

Go to the event page!

A new release of VASP is available for download now!

A fairly comprehensive list of the changes/additions w.r.t. vasp.6.4.2 is available on our wiki.

Go to the VASP Portal to get VASP.6.4.3. This requires a VASP.6 license issued by the VASP Software GmbH.
Get a license!