Efficient materials modelling on HPC with Quantum Espresso, Yambo and BigDFT

Course/Event Essentials

Event/Course Start
Event/Course End
Event/Course Format
Online
Live (synchronous)

Venue Information

Country: Sweden
Venue Details: Click here

Training Content and Scope

Technical Domain
Level of Instruction
Intermediate
Advanced
Sector of the Target Audience
Research and Academia
Industry
HPC Profile of Target Audience
Application Users
Application Developers
Language of Instruction

Other Information

Organiser
Supporting Project(s)
MaX
Event/Course Description

In this workshop, participants will learn how to launch the most common types of calculations  (e.g. scf, phonons, quasi-particle energies, time-dependent properties) using QE, Yambo and BigDFT, how to prepare input files and how to read output files in order to extract the desired properties. 

Best practices for efficient exploitation of HPC resources will be discussed, with particular emphasis on how to use the different schemes of data distribution (e.g. plane waves, pools, images) in combination with the different parallelization and acceleration schemes (MPI, OpenMP, GPU-offload) available in QE.