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Integration with DFT code #12076
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@NickDraper (2015-03-10T15:49:02): @stuartcampbell (2015-03-17T12:55:18): |
Gaussian has been highlighted as perhaps the first to focus on for the moun group |
Requirement for muons: Within Mantid, use these results to generate simulated data sets with James Lord's Quantum and/or the dipolar field calculations. Ask scientists for further information. |
DFT calculations give several candidate muon sites. This will be done using the Muesr package developed by Pietro Bonfa' from the De Renzi group in Parma. Crystal structure and magnetic structure should go in the workspace. We have Visualisation: in Muesr at present this is done using Fullprof Studio or XCrysDen, find out if it is possible to do this in Mantid e.g. by creating an MDWorkspace with the fields and using the VSI. Speak to Steve Cottrell for further details. |
This is what has been implemented so far: |
Usage videos for the MuESR package are too big to upload here, but are stored at |
A first step towards integrating with DFT has been completed, this includes:
More will be done it this area, including making the above described MuESR code available to Mantid users, which will be dealt with in separate issues |
This issue was originally TRAC 11237
Integration of DFT
Speak to James Lord for more details
Keywords: SSC, 2015, RAL, muonOther
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