Report on the Virtual Psi-k GreenALM Hands-on Tutorial 2021

GreenALM LogoGreenALM_2021_Logos_InstitutionsThe virtual Psi-k GreenALM Hands-on Tutorial 2021 took place from Oct. 11-14, 2021 in virtual form ( It was organized by the Materials Center Leoben Forschung GmbH ( together with the team from the Vienna Scientific Cluster and Co-organizers from KTH Stockholm and Montanuniversität Leoben and was additionally funded by Psi-k and EuroCC Austria.

The tutorial provided a series of talks by outstanding scientists in the area of DFT, multiple scattering techniques and material science together with introductory talks by the GreenALM team and hands‑on tutorials. The addressed topics started from basics of DFT via calculation of chemically and magnetically disordered alloys to advanced topics like prediction of solid-solution strengthening based on GreenALM. The virtual hands-on sessions were done in small groups of 4-7 people via Zoom breakout rooms, each having an individual tutor giving direct support to the participants. For the calculations, a number of nodes at the HPC cluster VSC-4 was reserved, which allowed all participants to use adequate computing resources during the hands-on tutorial. For each tutorial, a jupyter notebook had been prepared, which contained introductory information, methodological background and relevant references together with executable python code for running GreenALM on VSC-4 and for post-processing the results. This allowed at the one hand to execute directly the prepared exercises and on the other hand to modify the involved GreenALM calculations as well as to plot and analyze the results. This interactive computing environment provided an intuitive approach to complex electronic calculations, which not only reduced the entry barrier for non-expert, but also made it attractive for expert users. In order to mitigate the social shortcomings of an online meeting and the lack of common coffee breaks, the GreenALM team prepared goodie bags and sent them to all participants of the hands-on meeting.

Group-photo GreenALM2021

The number of the participants in the hands-on session was limited to 40, due to the limitations in HPC resources and in order to ensure best possible support for the participants by the tutors in these small groups. Since the 40 places were filled within 24 hours after the announcement on the Psi-k mailing list, we provided the possibility for more people to attend at lectures only. This way a total of 80 people registered at the workshop, coming from all continents and 18 different countries. The active participants from the hands-on tutorials gave an extremely positive feedback, both on the lectures and the hands-on exercises, rating the tutorial with 8.76 out of 10 (93% feedback rate).

The full program and further resources can be found here:

We gratefully acknowledge financial from the following institutions and funding programs for this event:

  • The Psi-k network.
  • MCL acknowledges the financial support from the COMET program within the K2 Center “Integrated Computational Material, Process and Product Engineering (IC-MPPE)” (Project 859480). This program is supported by the Austrian Federal Ministries for Climate Action, Environment, Energy, Mobility, Innovation and Technology (BMK) and for Digital and Economic Affairs (BMDW), represented by the Austrian research funding association (FFG), and the federal states of Styria, Upper Austria and Tyrol.
  • The EuroCC project has received funding from the European High-Performance Computing Joint Undertaking (JU) under grant agreement No 951732. The JU receives support from the European Union’s Horizon 2020 research and innovation programme and Germany, Bulgaria, Austria, Croatia, Cyprus, Czech Republic, Denmark, Estonia, Finland, Greece, Hungary, Ireland, Italy, Lithuania, Latvia, Poland, Portugal, Romania, Slovenia, Spain, Sweden, United Kingdom, France, Netherlands, Belgium, Luxembourg, Slovakia, Norway, Switzerland, Turkey, Republic of North Macedonia, Iceland, Montenegro.

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