VASP best practices workshop

In this NSC NAISS-ENCCS VASP best practices workshop, online 17-18th April 2024, we will consider how to run the Vienna Ab-initio Simulation Package (VASP) efficiently on supercomputers. The workshop is mostly suitable for beginners and intermediate users at different stages and the focus will be on best practices for running VASP calculations. The hands-on part will be done at the Tetralith (NAISS) or LEONARDO (EuroHPC) clusters. Parts of the seminars (to be made available for download) can also be of interest for advanced users.

Note that the examples are being updated to the current 2024 workshop, from previous 2023 version.

For the exact schedule and further information, check the NSC and ENCCS workshop pages, respectively.

Zoom link and workshop document for writing questions & answers are sent out to participants by email.

Prerequisites

• Basic experience with using the command line in a Linux/Unix environment

• Useful but not necessary: basic knowledge of electronic structure theory and/or DFT

Presentations

• Collection of morning presentations

Start here first

• For using Tetralith (NAISS, NSC)
• For using LEONARDO (EuroHPC)
• Useful tools

Hands-on examples

• fcc Si
• fcc Si DOS
• fcc Si bandstructure
• cd Si
• cd Si volume relaxation
• cd Si relaxation
• fcc Ni
• fcc Ni revisited
• Bandgap of Si using different DFT+HF methods
• Ni100 surface
• More examples and topics

Compiling VASP

• Different clusters, CPU and GPU

Who is the course for?

This workshop is mostly suitable for beginners and intermediate users at different stages and the focus will be on best practices for running VASP calculations.

About the course

For further details, see the respective NSC and ENCCS workshop pages. Note that in the future, the materials might be moved to the NSC past events page.

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.

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.