Electronic structure workshop, Spring 2017

Place: National Supercomputer Centre, Linköping University, Linköping, Sweden
Time: March 29, 2017. 10:30 - 17:00

NSC is pleased to host an Electronic structure workshop for SNIC users on March 29th 2017.


A best practices workshop in the area of electronic structure calculations (materials science and quantum chemistry), hosted at NSC, Linköping University, with presentations by application experts from different SNIC centers. The presented software include for instance VASP, Quantum Espresso, RSPt, AiiDA, Gaussian and Jaguar.

The purpose of this workshop is to highlight best practice use regarding electronic structure calculations, as well as bringing together users and application experts. Users are very welcome to put forward their questions and concerns regarding calculations and to discuss directly with application experts. For example, we would very much like to learn how you run your jobs and what programs, simulations and data analysis your research requires, so we can help you better and potentially make the compute systems even easier to use for your research purposes.

The format is presentations given by application experts on different software, with time for questions and free discussion in the schedule.


Register here!

OBS: While registration is not mandatory, it helps us to book room and order coffee.

Preliminary Program

A preliminary workshop program, for Wednesday March 29th 2017:

10:30-10:40 Introduction

10:40-11:10 VASP
                    W. Olovsson

11:10-11:25 Quantum Espresso
                    W. Olovsson

11:25-12:00 D I S C U S S I O N
                    the first section for free discussion

12:00-13:00 L U N C H
                    - OBS: not included -

13:00-13:30 RSPt
                    D. Iusan

13:30-14:00 AiiDA, tutorial link
                    T. Wikfeldt

14:00-14:30 Born-Oppenheimer MD using Amber 14
                    J. Raber

14:30-15:00 C O F F E E

15:00-15:30 Gaussian
                    T. Rasmussen

15:30-16:00 Jaguar
                    T. Rasmussen

16:00-17:00 D I S C U S S I O N
                    the final section for free discussion


Room G32, in house Galaxen. Enter house Galaxen via Entrance 81, go 2 stairs up. There will be signs guiding you to room G32. OBS: NSC is located elsewhere in the building (Entrance 83).

Further information on how to get to Linköping and Campus Valla. In particular, note that local buses don't accept cash or credit cards.

General contact

Phone: +46 (0)73 461 8948 (Weine Olovsson)
E-mail: weiol@nsc.liu.se

User Area

User support

Guides, documentation and FAQ.

Getting access

Applying for projects and login accounts.

System status

Everything OK!

No reported problems


NSC Express