Topics

1

News and Announcements / Bugfix update VNL-ATK 2017.1

« on: September 9, 2017, 00:11 »

A bugfix update to VNL-ATK 2017 has been released (version 2017.1).

Download it from http://quantumwise.com/products/download.

This update contains a substantial amount of bug fixes, in particular several that fix various crashes. We are not aware of any bugs (solved or not) that would cause decidedly wrong results or errors in calculations (except very minor ones), but there were quite a few scenarios in which ATK 2017.0 would crash. The new 2D plot framework also received a touch-up in this release, and we spent some time solving minor annoying issues in VNL to improve the user experience.

For the full list of updates please check the official 2017.1 bugfix release letter.

2

News and Announcements / Bugfix update VNL-ATK 2016.1

« on: September 9, 2016, 13:31 »

A bugfix update to VNL-ATK 2016 has been released (version 2016.1).

Download it from http://quantumwise.com/products/download as usual.

NOTE: In a sense you don't really need to upgrade unless you have experienced any of the specific problems listed below, which are fairly rare and you will definitely know if you were affected. On the other hand it's always a good idea to run the latest version :-)

Major issues

• OMX basis sets were not scripted properly in Python scripts and NC files. This is fixed + support has been added for opening broken NC files produced by 2016.0 (in case you manually fixed the script problem)
• ATKClassical performed multiple license checkouts when running long MD calculations

For more details and a complete list of fixed issues, see the release letter.

3

News and Announcements / Survey from QuantumWise

« on: February 3, 2015, 00:14 »

A survey was sent out over the weekend to a large number of ATK and Virtual NanoLab users, mainly to persons who requested a trial license.

We hereby confirm that the email is not spam, and it is correct that you can obtain an extended trial license by completing the survey.

The survey was formulated by a small group of master students from Judge Business School in Cambridge, UK, who work as consultants for QuantumWise. Unfortunately, they didn't double-check the content of the email and survey before sending it out, resulting in a misspelling of Virtual NanoLab throughout the email and survey, and other minor mistakes.

Despite these unfortunate mistakes we appreciate all completed forms, which we can use to improve the quality and user experience of our products. If you have additional questions about the survey, please contact info@quantumwise.com.

4

News and Announcements / Forum updated

« on: January 23, 2015, 11:15 »

The Forum has been updated to a newer version! Hopefully it will feel and work better than before, but during the first few days or even weeks, there may be a few hickups. Don't hesitate to report them by posting to this thread!

For now we know that the country flags and syntax highlighting of code don't work.

5

News and Announcements / ATK 13.8 released

« on: October 23, 2013, 21:14 »

Enjoy all the new features like phonon calculations, MD, noncollinear spin, enhanced analysis functionality, projects to organize data, better 3D performance, ABINIT integration, van der Waals, etc. See the release letter for more information!

6

News and Announcements / ATK 12.2.2 released - support for charged electrodes

« on: July 3, 2012, 23:14 »

ATK 12.2.2 is released to give users access to one new feature (charged electrodes), a performance and quality update to another one (complex band structure), and a few small bug fixes.

See the release letter for all details.

7

News and Announcements / Bug fix release ATK 12.2.1

« on: June 11, 2012, 13:17 »

We have today released ATK 12.2.1, which contains a few critical bug fixes, several minor ones, and also a few new features like support for FHI-aims and CASTEP import/export.

See the complete release letter for all details.

8

News and Announcements / ATK 11.8.1 released

« on: November 21, 2011, 16:38 »

Today we released ATK 11.8.1, a minor update. It is not really necessary to upgrade from 11.8.0 unless you are specifically affected by the handful of small bugs that were solved in this version.

Of course, if you haven't yet downloaded and installed ATK 11.8.0, this is the version you should go for.

ATK 11.8, released earlier this month contains a lot of new exciting features like

• Calculate dielectric constant and other optical properties via Kubo-Greenwood formalism
• Meta-GGA - gets the band gap right in DFT for many semiconductors and insulators
• ATK-SemiEmpirical has been radically extended, with DFTB, spin and forces in Huckel, and user-defined Slater-Koster models.
• Nudged elastic bands (NEB) to compute transition states and reaction barriers
• Over 200 new HGH pseudopotentials added, incl. many semi-core potentials (and support for Lanthanum)
• Small updates in VNL, incl. a new Job Manager that can kill and rerun jobs and a Custom Scripter which adds GUI support for external codes, like VASP - or your own home-grown code
• Multigrid solver updated for DFT, used too much memory before (when using gates)
• Reintroduced "old gate" method (rigid shift), but smarter
• Improved CIF import
• Support for LDA+U in the Scripter
• License configuration tool
• Minor bug fixes, mostly in VNL

See the release letter for the full list of updates, and the list of features for a complete list of features in ATK.

If your license file contains a feature version 11.8 or above, you can just download and install 11.8 today! There is no real risk involved - all old scripts are compatible and give the same results as before.

We are always very interested in receiving feedback and comments about the new version and in general about ATK/VNL, for instance through the dedicated Forum section for discussions about future releases.

9

News and Announcements / Bug fix update ATK 11.2.3 released

« on: May 17, 2011, 15:38 »

We released an update to ATK 11.2, ATK 11.2.3.

Changes in ATK 11.2.3 compared to 11.2.2 (see more details about that release in the previous post):

• There was one more small detail regarding the device DOS fix (for the NaN problem) that was not included in the 11.2.2 update. Now the problem should be finally solved.
• Some Hamiltonian matrix elements could become wrong near the boundaries; seems like a compiler bug, but it's fixed now and it cures convergence for systems where all charge would be lost near the edges.
• Better conversion of bulk systems to two probe systems. If you have problems with convergence, this could fix it! Please contact us for more information if you have convergence issues.
• The total energy entropy term was missing a factor 2 for non-spinpolarized systems.
• New feature: the "repeat" method on a bulk system now  repeats the  density matrix and Hamiltonian.
• VNL scripter: You can now select both periodic and Dirichlet boundary conditions for the FastFourier2DSolver.
• Calculation of forces now consumes less memory.
• Performance improvement: the calculation of the initial Hamiltonian, which is performed during the start-up phase of any calculation but also when you restore a calculation from an NC file, has been made a lot faster; the time goes from minutes to seconds.

Please uninstall ATK 11.2.x before installing this update, in order to avoid confusion with paths, desktop icons, etc.
 

10

News and Announcements / Bug fix update ATK 11.2.2 released

« on: April 6, 2011, 12:23 »

We have found and fixed a few small bugs, and released an updated package, ATK 11.2.2.

Changes in ATK 11.2.2 compared to 11.2.0 (the last 3 were released already in 11.2.1):

• Some stress relaxations with fcc unit cells could fail unless you used a very high k-point sampling and mesh cut-off, esp. for GGA. The new algorithm applying the unit cell symmetries also to the stress tensor, this is less of an issue now.
• Device DOS could become NaN (not a number) if the unit cell had no symmetries. This is now fixed.
• VNL/Builder: further improvements in the algorithm for converting a bulk system to a device configuration: if no periodicity is found, the user can specify it manually
• Grouping is again available from the menu in the Builder
• Checkpoint file in MPI: if the user specified his own name for the checkpoint file, the slave nodes also tried to write to the file when running in parallel, causing the program to fail.
• LDOS: fixed an issue with parallelization
• Touch-ups to manuals

Please uninstall ATK 11.2.0 or 11.2.1 before installing this update, in order to avoid confusion with paths, desktop icons, etc.
 

11

News and Announcements / ATK 11.2 released

« on: March 3, 2011, 15:32 »

ATK 11.2 is is a major update compared to ATK 10.8 (not to mention 2008.10), and we urge all users to upgrade.

For more detailed information on new features etc, see the release letter.

Risk-free upgrade
Please note that upgrading from 10.8 to 11.2 is <i>risk free</i>, as there is 100% compatibility with 10.8 input and output (NC) files. Thus you will be able to enjoy the improved performance, not least memory-wise, and new features like transmission pathways and classical potentials, without worrying about upgrading your scripts etc.

A compact list of some new features include

• Improved performance and lower memory consumption
• Preconditioners, a new Poisson solver, and scattering states
• LDOS
• Transmission eigenchannel analysis
• Transmission pathways (local currents)
• Complex band structure
• Improved optimization via stress
• GUI updates
• Ghost atoms
• Molecular dynamics
• New engines: ATK-Classical and ATK-PlaneWave

We hope you all will enjoy ATK 11.2, and look forward to your feedback, and not least requests for new features in future versions!

12

News and Announcements / ATK 10.8 released

« on: July 7, 2010, 21:41 »

The final release of Atomistix ToolKit 10.8 is here!

This version brings, for the first time, both the fully functional DFT and semi-empirical extended Hückel models together in one single, greatly improved interface.

Highlights

• DFT & semi-empirical (extended Hückel) models for electronic structure and transport calculations
• New electrostatic model, allowing for inclusion of gates (and more!)
• Improved algorithms on many fronts, e.g. the basic two-probe model, geometry optimization, etc.
• Performance improvements
• New features, like bulk DOS and LDA+U/GGA+U (see the new tutorial!)
• A new, modern graphical user interface

For more details, see the release letter.

13

News and Announcements / Testing syntax highlighting

« on: April 16, 2010, 13:56 »

test

Code: python

 for a in [1,2,3]:
    print a

14

General Questions and Answers / MOVED: My suggestion to the next VNL version about optimization

« on: November 11, 2009, 17:57 »

This topic has been moved to Future Releases.

http://quantumwise.com/forum/index.php?topic=429.0

15

News and Announcements / ATK/VNL 2008.10 released

« on: January 1, 2009, 22:18 »

ATK and VNL, version 2008.10, have been released.

The highlight in this release is simply: faster, faster, faster. ATK is now 2-5 times faster than version 2008.02, and up to 10 times faster than older releases (since there were significant performance improvements also in 2008.02!). Besides, the code now uses less memory (up to 50% less), and threads on multi-core CPUs. In VNL there is a new Bulk Builder instrument.

For more details, see http://quantumwise.com/publications/news-archive/10-atkvnl-200810-released.