JANA2020 Workshop @ MLZ

4 Oct 2022, 09:00 → 5 Oct 2022, 17:00 Europe/Berlin

MLZ

Anatoliy Senyshyn, Martin Meven (RWTH Aachen University, Institute of Crystallography - Outstation at MLZ)

We would like to announce 3^rd Jana workshop in Garching, organised by MLZ Science Group “Structure Research”. After the very successful Jana2006 workshops in 2014  and 2017 we are happy to welcome Vaclav Petricek and colleagues back in Garching.

Main topic: recent developments and functionalities of Jana2020, which is successive continuation and extension of Jana2006 - a crystallographic program dedicated on solution, refinement and interpretation of complex and modulated structures. The program deals with various diffraction data including single crystal and powder data as well as X-rays and neutron as sources, which can be analysed either separately or in combination.Besides the functionalities for structure solution, Jana can handle multi-phase structures (in both powder and single crystal data analysis modes), merohedric twins as well as twins with partial overlap of diffraction spots, commensurate and composite structures. Jana deals with magnetic symmetries and, in general, contains a number of powerful transformation tools for symmetry (group-subgroup relations), cell parameters and commensurate-supercell transformations along with a wide scale of constrains and restrains, rigid body definition and possibility to define a local symmetry affecting only part of the structure. 

Tuesday 4 October

09:00 → 09:05 Welcome

Welcome block

09:05 → 09:10 Organisational details

09:10 → 09:40 Dr. M. Dušek (FZU), Introduction to Jana2020

09:40 → 10:30 Dr. M. Henriques (FZU), Magnetic symmetry

10:30 → 10:45 Coffee break

10:45 → 12:30 Practical tutorial, examples from Jana2020 Cookbook

Example 12.1: Ba5Co5 (powder data, k=(0,0,0))
Example 12.2: Ba6Co6 (powder data, k=(0,0,1/2))
Example 12.6: Ba5Co5 (Jana2020-ISODISTORTcommunication)

12:30 → 13:30 Lunch break

Canteen „Crazy Bean“, Institute of Advanced Studies, Lichtenbergstrasse 2a, D-85748 Garching b. München

13:30 → 15:30 Continuation: practical tutorial, examples from Jana2020 Cookbook

Example 12.5: HoNi (single crystal data, k=(0,0,1))
Example 12.7: DyMn6Ge6 (powder data, k1=(0,0,0) and k2=(0,0,0.1651))

15:30 → 15:45 Coffee break

15:45 → 16:00 Dr. M. Henriques (FZU), Lattice distortion induced by magnetic order: the case of Cr2WO6“

Example 12.8: Cr2WO6 (powder data, k=0)

16:00 → 18:00 Continuation: practical tutorial, examples from Jana2020 Cookbook

19:00 → 22:00 Joint Dinner at Garchinger Augustiner

Wednesday 5 October

09:00 → 09:45 Dr. V. Petříček (FZU),Twinned structures in Jana2020

09:45 → 10:30 Practical tutorial, examples from Jana2020 Cookbook

Example 1.1: Zn – solution of a simple structure by Jana2020 to get familiar with an
interface for standard crystallography

10:30 → 10:45 Coffee break

10:45 → 12:30 Continuation: practical tutorial, examples from Jana2020 Cookbook

Example 3.1: AD3 – a simple pseudomerohedric twin
Example 3.3: CsLiSO4 – a three-fold pseudomerohedric twin with unexpected unit cell
Example 10.1: AgSbS | Refinement of anharmonic ADPs in Jana2020 
Finishing workshop examples, discussion of problems, work on user data …

12:30 → 13:30 Lunch break

Canteen „Crazy Bean“,
Institute of Advanced Studies, Lichtenbergstrasse 2a, D-85748 Garching b. München

13:30 → 14:30 Continuation: discussion of user problems ...

Finishing workshop examples, discussion of problems, work on user data …

14:30 → 14:35 Concluding remarks and wrap-up