Workshop 6: Advanced Software Tools for Single Crystal Diffraction

Date/Time: Friday, July 29, 2022 @ 8:30 AM PT
Location: ROOM TBA

Portland Marriott Downtown, Portland, Oregon

Organizational Contact: Xiaoping Wang 





The workshop will showcase the structural study of Bragg and diffuse scattering from single crystal x-ray and neutron diffraction using advanced software tools in JANA2020 and rmc-discord. Topical lectures will cover data processing of volumetric single-crystal data in 3D Q-space using the concept of symmetry relationships for analyzing complex single crystal Bragg structures with twinning and modulations due to local ordering, charge and magnetic phase transitions using the JANA2020 program. ACA workshop participants will be acquainted with a new program rmc-discord, under development for fully expanded 3D Reverse Monte Carlo modeling of diffuse scattering from single crystal data. Hands-on tutorials on JANA2020 and rmc-discord will be provided. Additional instructions will show how data can be further analyzed in other programs. Both software programs will be available for ACA workshop attendees.


Vaclav Petricek 
Institute of Physics
Czech Republic
Zachary Morgan
Oak Ridge National Laboratory
Feng Ye
Oak Ridge National Laboratory
Christina Hoffmann
Oak Ridge National Laboratory
   Xiaoping Wang 
Oak Ridge National Laboratory



 Start EndTopic 
8:30 8:35 Welcome
8:35 9:30 Introduction to twinning and modulated structures in JANA2020
9:30 9:45 Data processing for twinning and incommensurate data
9:45 10:45 Break
11:00 12:30 Tutorial examples for twinning, disorder, and rigid-body refinement
12:30 1:30 Lunch
1:30 2:30 Reverse Monte Carlo refinement of diffuse scattering and correlated disorder
2:30 2:45 Break
2:45 3:45 Introduction to the rmc-discord software package for single crystal
3:45 4:30 Tutorial examples for rmc-discord
4:30   Wrap-up & Discussion