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!

November 8 - 12, 2021

Schedule: 4.00 pm – 8.00 pm CET (lectures), 12.00 am – 4.00 pm CET (hands-on sessions) Venue: Online (Zoom)

In 8 introductory lectures and 8 hands-on sessions, this workshop covers density-functional theory, the projector-augmented-wave method, selected exchange-correlation functionals, corrections for correlated electron systems on the level of GW, magnetism, relativistic corrections, and molecular dynamics using our novel machine-learning force-fields module. During the hands-on sessions, you will learn to perform your own ab-initio simulations using the Vienna Ab-initio Simulation Package (VASP), and you can have discussions with the developers of VASP.

Registration fee: 280€ Capacity: 64 (At least 15% will be free of charge.) Deadline: October 1, 2021

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

Register here!

A new release of VASP, version 6.2.1, is available for download now (for all holders of a valid “VASP.6” license)!

For all VASP users who have already purchased a VASP.6 license from the VASP Software GmbH, VASP.6.2.1 is now available for download.

This release consist of several (minor) bugfixes and performance improvements w.r.t. VASP.6.2.0.

VASP users who have a valid VASP.5 license from the VASP Software GmbH or the University of Vienna are entitled to upgrade to VASP.6. Because of withholding taxes and other surcharges the upgrade fee varies between 1.500,- Euro and about 2.000,- Euro net of VAT for six academic users. It requires the signing of a new license agreement between the VASP Software GmbH and the licensee. The new license agreement will replace the license agreement between the University of Vienna and the licensee.

To request an upgrade or new license send an email to licensing@vasp.at.

A new release of VASP, version 6.2.0, is available for download now (for all holders of a valid “VASP.6” license)!

For all VASP users who have already purchased a VASP.6 license from the VASP Software GmbH, VASP.6.1.0 is now available for download.

VASP users who have a valid VASP.5 license from the VASP Software GmbH or the University of Vienna are entitled to upgrade to VASP.6. Because of withholding taxes and other surcharges the upgrade fee varies between 1.500,- Euro and about 2.000,- Euro net of VAT for six academic users. It requires the signing of a new license agreement between the VASP Software GmbH and the licensee. The new license agreement will replace the license agreement between the University of Vienna and the licensee.

To request an upgrade or new license send an email to licensing@vasp.at.

The vasp.6.1.0, vasp.6.1.1 and vasp.6.1.2 releases have a potentially serious issue that can lead to loss of user data unrelated to vasp in the home directory! This issue has yet been only observed on MacOS and BSD systems, but might affect other OS as well. Avoid to use

 make test
 make test_all
 make cleantest

or the use of any script called

 cleanall

on MacOS or BSD systems (and potentially other OS) until we release a fix.

This script is used to clean the files produced by VASP after running the test suite. The readlink and dirname commands take different arguments on Linux and BSD systems including macOS. On BSD systems this results in the $dir variable becoming empty, cd to the home folder and removing ALL files recursively that do not match the pre-defined patterns.

Most employees of the VASP Software GmbH continue to work in home office. We have adjusted our processes in such a way that support, development and sales are again largely undisturbed and fully functional. However, since the office is not manned we are usually not reachable by phone. For sales-related questions, please send an e-mail to licensing@vasp.at. If you want to contact any employee directly, we suggest you do so per email as well (FirstName.FamilyName ‘at’ vasp.at). If personal contact is urgently required, we can arrange a Microsoft Teams meeting to talk to you in person.

A new release of VASP, version 6.1.0.28Jan20, is available for download now (for all holders of a valid “VASP.6” license)!

For all VASP users who have already purchased a VASP.6 license from the VASP Software GmbH, VASP.6.1.0 is now available for download.

VASP users who have a valid VASP.5 license from the VASP Software GmbH or the University of Vienna are entitled to upgrade to VASP.6. Because of withholding taxes and other surcharges the upgrade fee varies between 1.500,- Euro and about 2.000,- Euro net of VAT for six academic users. It requires the signing of a new license agreement between the VASP Software GmbH and the licensee. The new license agreement will replace the license agreement between the University of Vienna and the licensee.

Due to many open requests, we will not be able to process upgrade requests before the end of March/April. Please also note that the terms of the new license agreement are not negotiable. Should requests for a modified license agreement be made, we will defer or reject the request for an upgrade.

Request for upgrades and new licenses need to be made either online or send per email to licensing@vasp.at.

If you encounter issues with the login to the VASP forum, please consider the following points:

• To login, you must have an account on the VASP site. See the item VASP SITE MIGRATION FINISHED. Accounts need to be created without exceptions by the principle VASP contact at your institution.

• If you are sure you have an account on the VASP portal (see above) but you cannot login to the forum, first try to login to the portal. If login to the portal works, and login to the forum does not work, please use the link “Forgot my password/username” on www.vasp.at. You will then receive an email from noreply@vasp.at and be asked to set your password (again). You can try to use the same password as you used before or set a new one. Explanation: Due to some issues with the forum software, it might be that the password was not properly transferred to the forum upon your first password “restore”. This issue is now fixed.

The VASP site migration is nearly finished! All registered VASP users should have received an email from noreply@vasp.at to set a new password. Only after you have followed the link and after you have set a new password (the old ones will not work), you will gain access to the VASP portal and forum. Note that standard users do not have permission to download VASP. Download is strictly limited to the license signatory and one license administrator (principle contact).

If you have not received an email from noreply@vasp.at, please do not contact us. First ask your license signatory or your license administrator to register you. The principle contact of each license contract is able to add and remove users that are allowed to work under its license. We no longer add or remove standard group members.

If a license administrator or license signatory has not received an email from noreply@vasp.at, she or he will need to contact us at support@vasp.at. It is absolutely necessary that this email is sent from a trusted source using an institutional email address. We will not honour or reply to emails sent from gmail accounts or any other non-institutional address.

If you have any questions concerning the migration, please contact us via support@vasp.at after reading this news item carefully (please do not use any other VASP related email addresses; cross posting is absolutely discouraged and will lead to delays). Please be considerate when posting questions to support@vasp.at, as we are still dealing with a backlog of emails that we received over the last few weeks.

Between Monday 4th of November and Friday 15th of November, all vasp related services are migrated to a new server. In future all services will be available at www.vasp.at, including the “VASP SUPPORT FORUM” (www.vasp.at/forum) and the “VASP WIKI” (www.vasp.at/wiki), as well as a new vasp user portal.

During the migration, some services will be possibly not working properly (posting in the forum might not be possible, downloads might become only operative towards the end of the migration).

To use the services on the new site (including download portal and the forum) every VASP user will be asked to perform a password restore. This password restore will be initiated by us sending an email from noreply@vasp.at to all VASP users (PLEASE, carefully check that the sent out link leads to http://www.vasp.at/vasp-portal/set_user/).

In future, the download of the VASP software will be only possible from the new site, and the old site https://cms.mpi.univie.ac.at/marsweb/ will go offline.

Concerning the VASP administration, there are some important issues that will change with the new portal. Most importantly, the principle contact of each license contract will be able to add and remove users that are allowed to work under a license. All registered users will be legitimated to access precompiled versions of VASP at HPC centers and post questions on the vasp user forum. Note, that only registered users are allowed to use VASP or any VASP related data sets.

If you have any questions concerning the migration, please contact us via support@vasp.at after checking the FAQs (please do not use any other vasp related email addresses; cross posting is absolutely discouraged and will lead to delays). Please be considerate when posting questions to support@vasp.at, as we can deal only with a few hundred questions per day and expect a rather high email volume during migration.

Dear All,

This patch (patch.5.4.4.16052018) for vasp.5.4.4.18Apr17-6-g9f103f2a35 addresses several bugs that were found and fixed:

1. Fixes a bug in the stress term when using the SCAN functional in certain pathological cases.

• Fixes a bug in the Thomas-Fermi potential.
• Fixes a bug that affected the optB88 for some atoms and molecules.
• Fixes some issues with the BSE at finite q.

and adds support for:

1. The CX13 vdW-DFT functional.

This patch can be downloaded from the download portal or our wiki.

Gunzip and apply this patch inside the vasp.5.4.4 root directory:

patch -p0 < patch.5.4.4.16052018

Our apologies for the inconvenience,

The VASP team.