News

A new release of VASP is available for download now!

This release differs from VASP.6.4.0 by the following changes/additions (amongst others):

• Fixes:
  • Corrupt ML_FF files on some systems due to parallel writing and opening of these files.
  • ML_MODE=RUN broken for fast version if production run is carried out for subtypes of types in ML_FF file.
  • Bug in sparsification routine for default values of ML_MB.
  • Memory estimates too low in ML_LOGFILE for ML_IALGO_LINREG=4 (SVD).
  • Numerical issues for small Bayesian error estimates (square root of negative numbers is now caught).

• Improvements:
  • ML_MB can be set to smaller numbers than the number of local reference configurations on the ML_AB file. This way the accuracy can be controlled via ML_MB.
  • Improved default values for many machine learning related variables.
  • ML_ICRITERIA=3 new default for ML_MODE=SELECT.
  • Significantly less memory needed for ML_IALGO_LINREG=4 (SVD).

Go to the VASP Portal to get VASP.6.4.1. This requires a VASP.6 license issued by the VASP Software GmbH.
Get a license!

A new release of VASP is available for download now!

This release differs from VASP.6.3.2 by the following changes/additions (amongst others):

• DFT and hybrid functionals:
  • IVDW_NL: A new tag to choose the version of the nonlocal vdW-DF functional.
  • Spin-polarized formulation for nonlocal vdW functionals.
  • Hybrid functionals that combine MGGA and Hartree-Fock.
  • Laplacian-dependent MGGA.
  • Local mBJ potential.

• ACFDT and GW:
  • Added EVGW0R algorithm (NATURALO=4).
  • all-in-one GW mode improved (LALL_IN_ONE).
  • OpenACC port to GPU of ALGO = ACFDTR.

• Machine learned force fields:
  • New fast-prediction mode (typically 20-100 times faster MD trajectories are possible).
  • Improved neighbor list algorithm (cell lists + Verlet lists, supports fast-prediction mode).
  • New “super”-tag ML_MODE for easy training and application of ML force fields.
  • New human-readable header for ML_FF file containing most important parameters, corresponding time stamp in ML_LOGFILE.
  • Regularized SVD for refitting with optimized default parameters (ML_IALGO_LINREG = 4).
  • Additional ML tags presented in ML_LOGFILE.

• Miscellaneous:
  • Added Nose-hoover chain thermostat
  • Added option to set Fermi energy in the middle of the band gap (EFERMI = MIDGAP).
  • Created new command line argument “–dry-run” to check the setup.
  • Allow faster wavefunction initialization with parallel random numbers (RANDOM_GENERATOR = PCG_32).
  • Write additional output to vaspout.h5 for extraction with py4vasp (pair correlation function, dielectric function, velocities).

• Various improvements and bugfixes.

Go to the VASP Portal to get VASP.6.4.0. This requires a VASP.6 license issued by the VASP Software GmbH.
Get a license!

We are pleased that you are using VASP.5 in your research. Perhaps some recent developments in VASP.6 will help you to run larger simulations or investigate new material properties.

Highlights:

• The new on-the-fly algorithms to machine-learn force fields accelerate molecular-dynamics simulations by many orders of magnitude. This allows you to investigate larger systems for significantly longer simulation times.

• Adiabatically compressing exchange for hybrid functionals and the cubic scaling RPA and GW code accelerate the computation of the exchange-correlation energy in these advanced techniques.

• Many high-performance computing centers offer GPU accelerators. With the OpenACC port of VASP.6, you can utilize this computational power efficiently.

You will find a more comprehensive list of the new features in our wiki (https://www.vasp.at/wiki/index.php/Category:VASP6).

If you are interested in any of these features, please get in contact with our licensing team and benefit from the upgrade price of about 1500 € (academic)* and about 3000 € (governmental and non-profit)*. Please note that this offer will expire on June 30, 2023. After that, this price will only apply to upgrades from an expired VASP.6 license.

We hope you will consider this offer and look forward to hearing from you.

Kind regards, The VASP team

*This offer is not binding. The actual final price may be up to 20% higher and depends on sales region and applicable taxes. For a final binding offer, please contact licensing@vasp.at.

A new release of VASP is available for download now!

This release consist of several bugfixes and performance improvements w.r.t. VASP.6.3.1.

Go to the VASP Portal to get VASP.6.3.2. This requires a VASP.6 license issued by the VASP Software GmbH.
Get a license!

November 15 - 18, 2022

Schedule: 4.00 pm – 9.00 pm CET (lectures and hands-on sessions)
Venue: Online (Zoom)

In 4 days of lectures and hands-on sessions, this workshop covers exchange-correlation density functionals, hybrid functionals, optical properties within linear-response theory, and methods based on many-body perturbation theory. The latter includes total-energy calculations within the random-phase approximation, electronic structure calculations in the GW approximation and using the Bethe-Salpeter equations. During the hands-on sessions, you will learn to perform your own ab-initio simulations using the Vienna Ab-initio Simulation Package (VASP). Additionally, you have the extraordinary opportunity to meet the team developing VASP to learn from them how to simulate the properties of materials.

Registration fee: 250€
Capacity: 100 (At least 15% will be free of charge.)
Deadline: September 19, 2022

Register here!

Note: The lectures are live, and a recording will be available for participants afterward. For hands-on sessions, active participation is required!

We are seeking two Research Software Engineers in Vienna, Austria. We offer you

• A combination of software development and scientific projects
• To learn cutting-edge technologies for high-performance computing
• A competitively-paid long-term perspective without grant or tenure track constraints

The VASP Software GmbH develops the de-facto standard for the simulation of condensed matter systems—the Vienna Ab Initio Software Package (VASP). We have a dynamic international team and would like to add two new members that

• Have a proven track record in Computational Solid-State Physics or possibly Computational Chemistry
• Enjoy programming and have experience with Fortran or Python
• Want to understand materials from first principles
• Like improving their software developers’ capabilities

You would stand out, if you

• Have prior experience with VASP
• Contributed to a large software project
• Designed graphical applications and interfaces
• Worked with workflow tools (ASE, AiiDA, pymatgen, …)
• Developed code on modern high-performance architectures
• Have extensive experience with teaching and workshop planning

Please write in a motivational letter expressing what makes you the ideal candidate. Send this letter along with a curriculum vitae and a list of all publications to martin.schlipf@vasp.at (subject: position Research Software Engineer) and in cc to christian.hirsch@vasp.at.

Preselection of candidates will begin 6th of July.

September 27 - 30, 2022

Schedule: 4.00 pm – 9.00 pm CEST (lectures and hands-on sessions)
Venue: Online (Zoom)

In 4 days of lectures and hands-on sessions, this workshop covers ab-initio molecular dynamics, machine learning force fields, structure prediction, and phonons. During the hands-on sessions, you will learn to perform your own ab-initio simulations using the Vienna Ab-initio Simulation Package (VASP). Additionally, you have the extraordinary opportunity to meet the team developing VASP to learn from them how to simulate the properties of materials.

Registration fee: 250€
Capacity: 100 (At least 15% will be free of charge.)
Deadline: August 1, 2022

Register here!

Note: The lectures are live, and a recording will be available for participants afterward. For hands-on sessions, active participation is required!

A new release of VASP is available for download now!

This release consist of several bugfixes and performance improvements w.r.t. VASP.6.3.0.

Go to the VASP Portal to get VASP.6.3.0. This requires a VASP.6 license issued by the VASP Software GmbH.
Get a license!

Over the last two years, we have developed a new post-processing tool for VASP. Built with Python, you can integrate it easily into your scripts. This new package uses the HDF5 support of VASP to give you direct access to the data so that you can avoid parsing the text-based output.

If you use Jupyter Notebooks, you will appreciate the interactive plotting tools. For example, with a few easy lines of code, you see the structure or the density of states VASP produced.

At a glance: Watch the teaser to see what you can do with py4vasp!

Start using py4vasp

py4vasp is used extensively in our new tutorials. Please check them out to see how this package can assist your research.

A new release of VASP is available for download now!

Go to the VASP Portal to get VASP.6.3.0. This requires a VASP.6 license issued by the VASP Software GmbH.
Get a license!

Find out what’s new!