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Messages - Umberto Martinez

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1
General Questions and Answers / Re: MTP for crystal structures
« on: August 16, 2022, 13:31 »
Crystal training can be setup by simple modifications to the tutorial.
1. do step 1
2. do step 2 (avoid active learning) – This can be achieved by simply removing the last two snippets in the script generator before sending the script to Jobs tool.
3. do step 3 (remove active learning candidates entry from the script) – This can be done by removing ‘ts1’ from the script MTP_training.py

2
General Questions and Answers / Re: How does QuantumATK calculate the kinetic energy?
« on: August 16, 2022, 09:03 »
and to extract from an MD, you can use the Kinetic Energy Distribution from the MD analyzer:
https://docs.quantumatk.com/manual/Types/KineticEnergyDistribution/KineticEnergyDistribution.html

3
General Questions and Answers / Re: Does it needed a special license to use the MTP features in version 2021?
« on: June 14, 2022, 08:55 »
Hello, you need to upgrade to QuantumATK T-2022.03-SP1 in order to use the latest MTP features with a new license. Please check with your license admin for QuantumATK on how to do that.

4
General Questions and Answers / Re: Remote job submission script issue: remote mpiexec doesn't support '-ppn' flag
« on: April 13, 2021, 12:34 »
Hello ianhill,

two comments here:

5
General Questions and Answers / Re: How to obtain demo license?
« on: September 25, 2017, 12:02 »
Hello,

in order to get a demo/trial license for ATK please fill in this online form: https://quantumwise.com/free-trial/trial-license-form
We will then review your submission and get back to you as soon as possible.

Thanks,
Umberto

6
General Questions and Answers / Re: New Features of ATK
« on: August 23, 2017, 11:34 »
Thanks you for your interest. We are working on it and soon all materials will be uploaded in this page https://docs.quantumwise.com/webinars/webinars.html

7
News and Announcements / Free webinar: New ATK/VNL 2017 - highlights of new features and functionalities
« on: July 28, 2017, 13:54 »
QuantumWise will host a free webinar on the release of ATK-VNL 2017.

The webinar is targeted to every VNL and ATK user who wants to learn more about the new features implemented in version 2017 of QuantumWise's atomic-scale modeling platform.
In particular, we will cover:
- New Builder features, measurement tool, database connectivity to Materials Project, NEB with varying cell size, ...
- New methods for accurate calculations of semiconductor and insulator band gaps
- New analysis features: Fermi surfaces, fat band structures and projected density of states, ...
- Updates to the Job Manager
- and much more.
The webinar will be held on August, 17th, 8-9 PM CEST, and on August 18th, 9-10 AM CEST.
The duration is about 40 minutes plus a Q&A session.
For more information about the ATK and VNL 2017 release, see the official release letter.

Register for the free webinar at this link.

8
News and Announcements / Webinar: Atomistic Simulation of Thermal Transport Across Interfaces
« on: February 7, 2017, 13:40 »
QuantumWise is happy to announce that we will host a free webinar on atomistic simulations of thermal transport across materials interfaces using the Virtual NanoLab (VNL) and ATK-Classical software.

In a short lecture (30 minutes), you will learn the basic concepts of thermal transport. We will particularly focus on non-equilibrium molecular dynamics (NEMD) and phonon transmission based on non-equilibrium Green's functions (NEGF), which will be used in the following hands-on session (1 hour). Here, you will be guided through practical examples on how to simulate the thermal conductance across a grain boundary in silicon. Afterwards, there will be time for questions and discussion. The entire webinar will take two hours.

This is the second webinar in our series of webinars on molecular dynamics simulations. The slides of our first webinar can be found here.

More information on thermal transport simulations with ATK-Classical can be found in our recent paper, uploaded at this link: arXiv:1701.02495

The webinar will be held on February, 14th, 9-11 AM (CET), and on February 15th, 8-10 PM (CET).

REGISTER HERE

After registering, you will receive a confirmation email containing information about joining the webinar



9
News and Announcements / Webinar: Introduction to Molecular Dynamics Simulations with VNL and ATK
« on: January 13, 2017, 11:52 »
QuantumWise is happy to announce that we will host a webinar to give you an introduction to Molecular Dynamics (MD) simulations using the Virtual NanoLab (VNL) and ATK-Classical software.

In a short introductory lecture (30 minutes) you will learn about the basic underlying physics, different simulation techniques, and what you can do with MD simulations. In the following hands-on-session (one hour), you will be guided to set up and run your own MD simulations. Afterwards, there will be time for questions and discussions. The entire webinar will take two hours.

This webinar is primarily targeted at researchers and students who have some basic knowledge in atomistic modeling, but have not worked with MD before. For the hands-on part it would be beneficial if you already had VNL-ATK installed on your computer.

More information on ATK-Classical can be found in our recent paper, uploaded at this link: arXiv:1701.02495

The webinar will be held on January, 24th, 9-11 AM (CET), and on January 25th, 8-10 PM (CET).

REGISTER HERE

After registering, you will receive a confirmation email containing information about joining the webinar



10
News and Announcements / New video tutorial: Crystal Structure Prediction
« on: December 9, 2016, 15:07 »
Learn how to use VNL and ATK to predict the stable crystal structures of bulk materials using atomic-scale modeling and a genetic algorithm!
Check out the new video tutorial available on youtube at this link: https://www.youtube.com/watch?v=Zw6O8hrR758

Feel free to share your comments and feedback!

11
News and Announcements / Windows 10 SmartScreen alert when installing 2016.3
« on: November 16, 2016, 15:27 »
When installing VNL/ATK 2016.3 on Windows 10 the SmartScreen alert may show up and tell you that the VNL/ATK installer is not safe.

The installer is of course safe and signed with a secure certificate, we are working to fix for this warning and provide a fix as soon as possible.
In the meantime, please just click "More info" and run the installer anyhow.


12
News and Announcements / Bugfix update VNL-ATK 2016.3
« on: November 16, 2016, 10:58 »
A bugfix update to VNL-ATK 2016 has been released (version 2016.3).

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

Please note that for this release, we are introducing a new end-user license agreement (EULA).
 
2016.3 updates
Important bugs or improvements, possibly affecting results or output, or hindering usage of the software
  • IETS analyzer: the total d2I/dV2 signal should be divided by the total dI/dV signal (not by the inelastic dI/dV signal, as it was)
  • Fix for VNL crash when showing density plots of device configuration
  • Avoid deadlocks in checkpoint files when running in parallel
  • Added terms to be able to correctly calculate forces with the Ozaki contour integration method
  • Save the transmission spectrum while running IVCurve
  • Fix for the doping plugin, to ensure it always writes tags and doping to electrodes

For the full list of updates please check the official 2016.3 bugfix release letter.

13
General Questions and Answers / Re: Graphene Young’s modulus
« on: October 28, 2016, 09:43 »
what do you mean by wrong results, did you get an error?
Sure, you need to tune the MD parameters to adapt to your case. since the settings used in the tutorial give good results for a CNT.

14
General Questions and Answers / Re: Graphene Young’s modulus
« on: October 27, 2016, 13:11 »
The updated script for 2016 is attached, with diff:

Code
13c13
<     def __call__(self, step, time, configuration, forces, stress):
---
>     def __call__(self, step, time, configuration):
35c35
<         configuration.setBravaisLattice(UnitCell(u1,u2,u3))
---
>         configuration._setBravaisLattice(UnitCell(u1,u2,u3))
48,49d47
<

15
General Questions and Answers / Re: Error on Analysis Bar Add-on
« on: September 19, 2016, 10:40 »
In case you missed the news, ATK 2016.1 has been released where this issue with OMX basis set is fixed + support has been added for opening broken NC files produced by 2016.0 (in case you manually fixed the script problem).

http://quantumwise.com/products/download

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