Integration with DFT code

[NickDraper]

This issue was originally TRAC 11237

Integration of DFT

• CASTEP
• Gaussian
• "Quantum"

Speak to James Lord for more details

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Keywords: SSC, 2015, RAL, muonOther

[NickDraper]

@NickDraper (2015-03-10T15:49:02): Batch modify all SSC tickets to critical priority (this will also show up as an update for all those already as critical)

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@stuartcampbell (2015-03-17T12:55:18): Just for info, there are other areas other than muons where we want to integrate with DFT. Just mentioning it so any solution isn't muon-specific.

[NickDraper]

Gaussian has been highlighted as perhaps the first to focus on for the moun group

[tom-perkins]

Requirement for muons: Import the results of muon DFT calculations into Mantid. The calculations give information on muon stopping sites.

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. The time estimate is around 3 months. Target: release 3.9.

[tom-perkins]

DFT calculations give several candidate muon sites. For each, we want to be able to calculate the local fields at that site - and visualise them all at once.

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 LoadCIF for the crystal structure and Muesr has the ability to load MCIF files. Should also have the capability to specify the magnetic structure manually, as is done in Muesr.

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. What we want to visualise is a unit cell (or supercell) with a vector field.

Speak to Steve Cottrell for further details.

[tom-perkins]

This is the planned use case:

[tom-perkins]

This is what has been implemented so far: ISIS-PARMA-WP10-Coimbra.pdf

[tom-perkins]

Usage videos for the MuESR package are too big to upload here, but are stored at \\olympic\babylon5\Public\TomPerkins\MuESR_usage

[Anders-Markvardsen]

A first step towards integrating with DFT has been completed, this includes:

• James quantum code now in the scriptrepository
• SimulatedDensityOfStates algorithm which can load castep outputs and calculate Raman and IR spectra
• Abins algorithm which can load CASTEP/CRYSTAL outputs (like soon more outputs) and calculate neutron S(Q, omega)

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