News

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.

A new release of VASP, version 5.4.4.18Apr17, is available for download now (for all holders of a valid “VASP.5.2” license)!

List of changes: We will not attempt to explicitly list changes, there are simply too many.

Changes include:

• Bugfixes and stability enhancements.
• Additional functionality: most notably perhaps, this version of VASP includes the SCAN metaGGA functional (and SCAN+rVV10).
• Performance improvements for the GPU port.
• Changes to enable compilation with the PGI compiler (tested with version >= 16.10).

After long and careful consideration we have decided to release a new set of POTCAR files (version 54) covering the periodic table.

You will find the new potentials on the download-portal.

Cheers, The VASP team.

Hybrid Improper Ferroelectricity in a Multiferroic and Magnetoelectric Metal-Organic Framework A. Stroppa, P. Barone, P. Jain, J. M. Perez-Mato, and S. Picozzi

Adv. Mater. 2013

On the basis of first-principles calculations, we design a novel Cr-based metal-organic framework to be both multiferroic and magnetoelectric. The compound shows a “double-hybrid” nature: it is a hybrid organic-inorganic compound and it shows hybrid improper ferroelectricity. Here, the coupling of non-polar distortions, such as Jahn-Teller pseudo-rotations and tilting, pave the way to a polar behavior, with the coupling being realized through hydrogen bonds.

A new release of VASP, version 5.3.3.18Dec2012, is available for download now (for all holders of a valid “VASP.5.2” license)!

P.S.: Some users have experienced download problems with the Internet Explorer (specifically with the japanese version of IE8). If you run into this problem please try another browser (firefox 3.0, Chrome, etc etc).

It has been quite some time since the last release, but now finally a new version of p4vasp is released!

P4vasp 0.3.23 contains several improvements and bug fixes:

• Inverse Participation Ratio available in electronic applet.
• Speed of MD can be set in Structure viewer/Control.
• Numeric/Numarray support has been replaced by the NumPy support (including in the velocity autocorelation applet).
• Bug in the Dielectric function has been fixed.

Bugfix to vdwforcefield.F: ) C6 and R0 parameters can be defined per type of atoms in the POSCAR file. Previously they could be defined only per element.

Compiling with the xlf compiler (version 12.1.0.9) and running on an IBM SP6 revealed several bugs (unbelievable what the ifort compiler is able to swallow and still produce running code).

N.B.: We recommend this update to all users, not only those using the xlf compiler.

Bugfix to vdwforcefield.F: ) A workaround so that Grimme’s method works for Xe POTCAR files wrongly labelled “X”.

Corrected mistakes in makefile.ibm_hlrn and makefile.ibm_hlrn-serial

Bugfix to mlwf.F: ) Projections were calculated incorrectly in the noncollinear case.

Corrected mistakes in makefile.ibm_hlrn and makefile.ibm_hlrn-serial

Unfortunately every new release immediately triggers a few bugfixes:

Bugfix to nmr.F: ) One call to SETDIJ_AVEC_ should have been to SETDIJ_AVEC_ONE_CENTER

Bugfix to us.F: ) An END SUBROUTINE SETDIJ_AVEC_ should have been END SUBROUTINE SETDIJ_AVEC_ONE_CENTER

Bugfix to david_inner.F: ) Could not be compiled without scaLAPACK. Can be now, but will not work correctly [still heavily under development anyway].

We are very sorry for the inconvience.

K. Z. Rushchanskii, S. Kamba, V. Goian, P. Vaněk, M. Savinov, J. Prokleška, D. Nuzhnyy, K. Knížek, F. Laufek, S. Eckel, S. K. Lamoreaux, A. O. Sushkov, M. Ležaić, and N. A. Spaldin

Nature Materials 9, 649 (2010).

We describe the first-principles design and subsequent synthesis of a new material with the specific functionalities required for a solid-state-based search for the permanent electric dipole moment of the electron. We show computationally that perovskite-structure europium barium titanate should exhibit the required large and pressure-dependent ferroelectric polarization, local magnetic moments and absence of magnetic ordering at liquid-helium temperature. Subsequent synthesis and characterization of Eu0.5Ba0.5TiO3 ceramics confirm the predicted desirable properties.

Accurate Bulk Properties from Approximate Many-Body Techniques Judith Harl and Georg Kresse

Phys. Rev. Lett. 103, 056401 (2009)

Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections

M. Shishkin, M. Marsman, and G. Kresse

Phys. Rev. Lett. 99, 246403 (2007)

Screened hybrid density functionals applied to solids J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, J. G. Ángyán

J. Chem. Phys. 124, 154709 (2006), and erratum: J. Chem. Phys. 125, 249901 (2006)