EMTO best practices workshop

Prerequisites

In case people would like to do some practices during the workshop with the installed emto excutables you need to have access to one of these resource:

• Leonardo booster (CINECA, Italy).

• Tetralith (NSC, NAISS, Sweden).

All documented commands for the practices are tested on these clusters.

Who is the course for?

This course is for students, researchers, engineers who would like to get started with EMTO code using a HPC resource. Basic knowledge of electronic structure theory and/or DFT calculations and using Linux will be required.

Schedule

Time	Content
10:00-10:30	Introduction to ENCCS
10:30-12:00	EMTO lectures
12:00-13:00	Lunch break
13:00-15:00	Hands-on session (guided)
15:00-17:00	Hands-on session

About the course

EMTO lectures

• quick setup for this workshop
• EMTO leture
  • The EMTO Method Fundamentals, Implementation and Demonstration
  • Basic About How to Run EMTO Code

Hands-on examples

• exercise/01: 4 sites conventional fcc cell for Cu
• exercise/02: equilibrium volume for fcc Cu
• exercise/03: elastic constance calculation for fcc Cu
• exercise/04: Mixing enthalpy for bcc FeCrx alloy: FM
• exercise/05: Mixing enthalpy for bcc FeCrx alloy: PM
• exercise/06 diamond

See also

• EMTO website

• EMTO Manual

• Book by Prof. Levente Vitos: Computational Quantum Mechanics for Materials Engineers

Credits

The lesson file structure and browsing layout is inspired by and derived from work by CodeRefinery licensed under the MIT license. We have copied and adapted most of their license text.

Use of EMTO code should follow the EMTO license (https://emto.gitlab.io/license.html):

• NO WARRANTY: We are not responsible for any damage, defect or loss incurred as a result of operating the software.

• Only non-commercial use allowed.

• CANNOT redistribute source-code or its executable binaries.

• Can modify source-code but CANNOT redistribute modifications (derivative works, include its executable binaries).

• Parts of the software are provided under separate licenses, as follows:

  • BLAS routines under the BLAS License (http://www.netlib.org/blas/#_licensing)

  • LAPACK routines under the modified BSD license (http://www.netlib.org/lapack/LICENSE.txt)

Instructional Material

This instructional material is made available under the Creative Commons Attribution license (CC-BY-4.0). The following is a human-readable summary of (and not a substitute for) the full legal text of the CC-BY-4.0 license. You are free to:

• share - copy and redistribute the material in any medium or format

• adapt - remix, transform, and build upon the material for any purpose, even commercially.

The licensor cannot revoke these freedoms as long as you follow these license terms:

• Attribution - You must give appropriate credit (mentioning that your work is derived from work that is Copyright (c) ENCCS and individual contributors and, where practical, linking to https://enccs.github.io/sphinx-lesson-template), provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use.

• No additional restrictions - You may not apply legal terms or technological measures that legally restrict others from doing anything the license permits.

With the understanding that:

• You do not have to comply with the license for elements of the material in the public domain or where your use is permitted by an applicable exception or limitation.

• No warranties are given. The license may not give you all of the permissions necessary for your intended use. For example, other rights such as publicity, privacy, or moral rights may limit how you use the material.

Software

Except where otherwise noted, the example programs and other software provided with this repository are made available under the OSI-approved MIT license.