Important Notice CoViD-19

Since VASP Software GmbH works in premises rented from the university, we expect considerable delays in processing license applications. According to the rules imposed by the Austrian government, the University of Vienna has introduced very strict rules on who and when someone is allowed to enter the university buildings. This will affect the VASP Software GmbH in the coming weeks and delay our processing of license applications.

We ask you not to send us any reminders, as this will increase the workload even more. We will try to counteract this problem by switching to electronic signatures wherever legally possible.

We apologize in advance for any delays.

Important Notice

Dear Prospective VASP Users,

Some companies are selling illegal copies of VASP.

VASP can only be acquired legally in two ways:

  1. Purchase a license directly from the VASP Software GmbH (send a request to: licensing@vasp.at).
  2. Purchase a license from Materials Design Inc. or their official resellers.

All legal licenses hold a signature of Georg Kresse or Doris Vogtenhuber, or are covered by a license agreement from Materials Design.
All legal copies are centrally registered.

Bugfix: testsuite in VASP.6.1.0 to 6.1.2 on MacOS and BSD

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.

NEW RELEASE: VASP.6.1.0

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.

VASP Forum login problems

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.

VASP site migration finished

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.

VASP site migration

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.

Bugfix: patch #1 for vasp.5.4.4.18Apr17

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.
  2. Fixes a bug in the Thomas-Fermi potential.
  3. Fixes a bug that affected the optB88 for some atoms and molecules.
  4. 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.

NEW RELEASE: VASP.5.4.4

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).

NEW RELEASE: PAW datasets v.54!

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.

UPDATES since 6Aug12 release
=============================
30.11.2012 V_sv_GW updated 3rd p projector moved to 7 eV since old potential failed at large ENCUT
01.02.2013 Pd_sv_GW included in the distribution
15.03.2013 Ge_d_GW updated s partial waves: are now normconserving better agreement with Ge_sv_GW
15.03.2013 Ga_d_GW updated s partial waves: are now normconserving better agreement with Ga_sv_GW
15.03.2013 In_d_GW updated s partial waves almost normconserving, f scattering included
15.03.2013 Sn_d_GW updated s partial waves almost normconserving, f scattering included
15.03.2013 Sb_d_GW updated s partial waves almost normconserving
15.03.2013 Cd_pv_GW removed (bad performance)
15.03.2013 Cd_sv_GW new reasonably soft GW potential (320 eV)
19.03.2013 Si_GW_new s partial waves almost normconserving better agreement with Si_sv_GW
23.05.2013 C_h_GW commited, almost normconserving partial waves
03.07.2013 N_h_GW commited, almost normconserving partial waves, s energies changed
23.05.2013 O_h_GW commited, almost normconserving partial waves
03.07.2013 F_h_GW commited, almost normconserving partial waves, s energies changed
31.05.2013 F_h updated, smaller s core radius
19.06.2013 Rh_sv_GW updated: third p projector at low energies
21.08.2013 Kr_GW updated, improved s NC, d projectors (previous potential had s ghoststates at high energy)
21.08.2013 Ar_GW updated, improved s NC
21.08.2013 Ne_GW updated, smaller p core radius (improved NC)
13.09.2013 Au_pv_GW removed (unreliable DFT lattice constants)
13.09.2013 Au_sv_GW added  (2 p core projectors)
13.09.2013 Cu_pv_GW removed (unreliable DFT lattice constants)
13.09.2013 Cu_sv_GW added  (2 p core projectors)
22.11.2013 In_sv_GW revised, d core radius made smaller
22.11.2013 Sn_sv_GW created
22.11.2013 Sb_sv_GW created
22.11.2013 Te_sv_GW created
22.11.2013 Cd_sv_GW d core radius decreased to 2.0, s almost NC
25.11.2013 Ga_pv_GW removed (instead new Ga_sv_GW should be used, see below)
05.12.2013 Y_sv_GW Zr_sv_GW Nb_sv_GW Mo_sv_GW Tc_sv_GW Ru_sv_GW Rh_sv_GW Pd_sv_GW Ag_sv_GW
           d core radius decreased to 2.0, s almost NC
           old potentials are available in _old
05.12.2013 Sc_sv_GW Ti_sv_GW V_sv_GW Cr_sv_GW Mn_sv_GW Fe_sv_GW Co_sv_GW Ni_sv_GW Cu_sv_GW Zn_sv_GW Ga_sv_GW Ge_sv_GW
           d core radius decreased to 1.9 a.u., s almost NC
           old potentials are available in _old
04.04.2014 Si_h potential added (s core shell is in valence)
04.04.2014 Pb_sv_GW generated (updated on 14.04.2014)
14.04.2014 Pb_d_GW smaller s core radius more f projectors
16.04.2014 Cd_sv_GW generated with more reasonable atomic configuration
16.04.2014 Hg_sv_GW generated
16.04.2014 Tl_d_GW Tl_sv_GW generated
16.04.2014 Bi_d_GW Bi_sv_GW generated
16.04.2014 Po_d_GW Po_sv_GW generated
16.04.2014 At_d_GW At_sv_GW generated
16.04.2014 Rn_d_GW Rn_sv_GW generated
16.04.2014 Ne_GW_new moved to Ne_GW (includes f non-locality)
17.04.2014 At_d removed (too small lattice constant used At_d_GW instead)
18.04.2014 Pt_pv_GW Rh_pv_GW Ru_pv_GW removed (unreliable DFT lattice constants)
20.05.2014 F_h_GW updated (smaller partial core radius)
21.11.2014 Sm potential updated (d ghoststate, no convergence)
16.01.2015 Hf_sv_GW, f projector places closer to vacuum level to improve f scattering
27.02.2015 Ne_GW_soft renamed to Ne_s_GW

26.04.2015 Ge_sv_GW updated (RPA convergence) 3rd s channel, 2nd f 6.0 Ry
11.05.2015 Na_sv_GW updated (smaller core radii but, harder)
22.05.2015 P_sv_GW_nc updated (smaller local core radius, 3rd p shifted down to 2.7 eV)
04.09.2015 W_sv generated, W_pv removed because of s ghoststate above E-fermi