1) A daft of the paper to be published in the Special Issue of Acta Cryst B on MAgnetic structures, introducing webSARAh is available from the PAPERS/DOCUMENTS menu: http://fermat.chem.ucl.ac.uk/spaces/willsgroup/magnetic-structures/2025-sarah-webrepresentational-analysis/ 2) An error in the calculation of the polynomial invariants for k<>0 has been fixed. Thank you Dmitry.
Author: wills
andrew.wills is a chemist who ponders a lot about cool things in quantum magnetism. He often doesn't understand and scratches his head a lot. He also tries to make things better. Fermat-E is his latest epic.
June 2024. Video lectures released – look in the new tab !
Look at the new Video Lecture tab for videos introducing the application of representation theory to analysis of magnetic structures, and SARAh-Refine for FullProf!
May 2024 Updates- tables of coreps, IRs of double groups, couplings using Kronecker power.
Today there have been a lot of updates. There were some unepected problems which will have stopped the main SARAh routines working for much of today. Hopefully, things are fixed – I am sorry for any inconvenience caused New, are tables of irreducible corepresentations and irreducible representations of the double groups, an upgrade to the… May 2024 Updates- tables of coreps, IRs of double groups, couplings using Kronecker power.
Nov 2023 ICANS XXIV presentation – Refining magnetic structures using representational theory and SARAh – learning from simplicity and Serendipity
The new functionality of webSARAh and an introduction to Serenity will be presented at the ICANS 2023 in Dongguan, China on Wednesday. I look forward to the discussion!
Oct 2023 – SARAh webRefine for FullProf bug fix
There was bug that caused SARAh webRefine-FullProf to crash when making a .pcr file when an atom name contained an underscore symbol, ‘_’. This situation threw up a Mathematica security flag that has hopefully been fixed. If similar errors happen, please email me with the input that you used which made the crash. There was… Oct 2023 – SARAh webRefine for FullProf bug fix
ORNL MAGSTR 2022 workshop – SARAh webRefine for FullProf update
As part of preparations for Magnetic Structure Determination from Neutron Diffraction Data (MagStr), October 3-7, 2022 at the ORNL, SARAh webRefine for FullProf has been updated to allow automatic addition of a magnetic basis vector phase into a FullProf pcr file. The last phase in th epcr file is used to template scale, profile, etc.… ORNL MAGSTR 2022 workshop – SARAh webRefine for FullProf update
SARAh webRefine for FullProf released!
SARAh webRefine – FullProf The beta version of the new refinement engine for SARAh has been released. It takes the ideas from SARAh-Refine (Windows) and moves them to a web platform. As well as being able to make template phases for .pcr files and editing refinement .pcr files, there is also a refinement area for… SARAh webRefine for FullProf released!
Jan 2022 update
The upgrade to Mathematica 12 broke several features. These have been fixed or workarounds used Formating of the exchange multiplets has been improved Formatting of the stationary vector groups has been updated for clarity and to try to reduce confusion with the isotropy groups of Isodistort (amongst the differences, here I use the group of… Jan 2022 update
Updates for Erice2019
As part of my work for the 2019 Erice school on Magnetic Crystallography (https://crystalerice.org/2019/programme_mc.php), I have made several updates to this website: There were concerns about how challenging it can be to index magnetic structures. To help I have added : A pdf of “Indexing magnetic structures and crystallographic distortions from powder diffraction: Brillouin zone… Updates for Erice2019