Oct 3 – 7, 2022
Oak Ridge National Laboratory
US/Eastern timezone

Agenda

Magnetic Structure Determination from Neutron Diffraction Data (MagStr), October 3-7, 2022

Oak Ridge National Laboratory, Building 8600, Room C-156

 

Monday October 3, 2022

Time

Event

Presenter

8:30 – 9:00am

Registration/Breakfast

 

9:00 – 9:30am

Welcome and workshop overview

 

9:30 – 10:30am

Neutron scattering as a tool for magnetic structures determination

William Ratcliffe

10:30 – 10:45am

 Break 

 

10:45 – 12:00

Symmetry based modeling and description of Magnetic structures: Magnetic Space Groups

J. Manuel Perez-Mato

12:00 – 1:00pm

Working Lunch: Overview of available software tools for magnetic structure determination/visualization 

Ovi Garlea 

1:00 – 1:45pm

Introduction to Fullprof Suite. Options to define magnetic structure models and future software developments

J. Rodriguez-Carvajal

1:45 – 2:45pm

Hands on demonstration of Bilbao Crystallographic server: MAXMAGN, MVISUALIZE, k-SUBGROUPSMAG etc

J. Manuel Perez-Mato

2:45 – 3:00pm

 Break

 

3:00 – 3:45pm

Description of Magnetic-CIF and MAGDATA database

J. Manuel Perez-Mato

3:45 – 5:30pm

Example of Fullprof refinement of commensurate structures from CW powder diffraction data [Fullprof/Bilbao Magnetic Space Groups]

Stuart Calder

5:30 – 6:00pm

Student questions from the day

EVERYONE

 

 

Tuesday October 4, 2022

Time

Event

Presenter

8:30 – 9:00 am

Breakfast snack / Questions from previous day

Everyone

9:00 – 10:30 am

Fullprof refinement of commensurate structure from TOF data (Fullprof/ magnetic space group approach)

Qiang Zhang

10:30 – 10:45 am

Break

 

10:45 – 12:00 pm

Fullprof refinement of single crystal data (commensurate structure with magnetic space group approach)

Huibo Cao

12:00 – 1:00 pm

Working Lunch: Neutron diffractometers at ORNL 

Clarina dela Cruz

1:00 – 2:30 pm

Representation theory in magnetic Structure Analysis

 Andrew Wills

2:30 – 3:30 pm

Demonstration of SARAh Representational Analysis

 Andrew Wills

3:30 – 3:45pm

 Break

 

3:45–5:30pm

Introduction to ISOTROPY and hands-on examples

Branton Campbell

5:30–6:00pm

Student questions from the day

EVERYONE

 

Wednesday October 5, 2022

Time

Event

Presenter

8:30 – 9:00 am

Breakfast snack / Questions from previous day

Everyone

9:00 – 10:30 am

Fullprof refinement for commensurate and incommensurate magnetic structures from CW powder data (basis vectors/irreps) (part-1)

Stuart Calder

10:30 – 10:45 am

Break

 

10:45 – 12:00

Fullprof refinement for commensurate and incommensurate magnetic structures from CW powder data (basis vectors/irreps) (part-2)

Ovi Garlea

12:00 – 1:00 pm

Working Lunch: Resources, engagement and community activities for neutron scattering 

Efrain Rodriguez

1:00 – 2:30 pm

Fullprof refinement of single crystal data (incommensurate structure with magnetic space group approach)

Huibo Cao

2:30 – 2:45 pm

 Break

 

2:45 – 4:00 pm

Symmetry of incommensurate magnetic structures: magnetic superspace groups

Branton Campbell

4:00 – 5:30 pm

Fullprof incommensurate structure from powder data (superspace group)

Ovi Garlea

5.30 – 7.00pm

POSTER SESSION and DINNER

EVERYONE

 

 

Thursday October 6, 2022

Time

Event

Presenter

8:30 – 9 am

Breakfast snack / Questions from previous day

Everyone

9:00 – 10:00 am

Fullprof: double-k magnetic structure from powder data (Irreps and MSG approaches)

Ovi Garlea

10:00 – 10:30 am

Fullprof: double-k magnetic structure from single-crystal data

Huibo Cao

10:30 – 10:45 am

Break

 

10:45 – 11:30 am

How to report magnetic structures in publications and submit mcif files to MAGDATA (tutorial)

J. Manuel Perez-Mato

11:30 – 12:00 am

Prepare a mcif files from a publication on your own (3 groups working independently on 3 published structures)-part1 

Everyone

12:00 – 1:00 pm

Working Lunch: Sample environments

Stuart Calder

1:00 – 2:00 pm

Prepare a mcif files from a publication on your own (3 groups working independently on 3 published structures)-part2 

Everyone

2:00 – 3:00 pm

Introduction to GSAS-II/ Magnetic structure in GSAS-II

Brian Toby

3:00 - 3:15 pm

Break

 

3:15 – 4:45pm

Example of GSAS-II refinement of magnetic structure from CW powder data

Keith Taddei

4:45 – 6:00 pm

Example of GSAS-II refinement of magnetic structure from TOF data

Qiang Zhang

6:00–6:30pm

Student questions from the day

EVERYONE

 

 

Friday October 7, 2022

Time

Event

Presenter

8:30 – 9am

Breakfast snack / Questions from previous day

Everyone

9:00 – 10:00am

Introduction to Jana

Margarida Henriques

10:00 – 10:30am

Break

 

10:30 – 12:00

Example of Jana refinement of magnetic structure on powder diffraction data

Vaclav Petricek

12:00 – 1:00 pm

Working Lunch: Writing proposals for beamtime

Ovi Garlea

1:00 – 2:30 pm

Example of Jana refinement of magnetic structure on single-crystal data

Zach Morgan

2:30-2:45 pm

Break

 

2:45-4:30 pm

Bring your own magnetic structure problems to discuss. Prepare your own mcif that is not in MAGDATA

Everyone

4:30-5:00pm

Discussion/ Closing Remarks/ Feedback

Everyone

5:00-6:00pm

Tour of HFIR/SNS/Graphite reactor

Optional