3DSCalculator — RMC6f Diffuse Scattering

Setup

Structure

Drop files here or browse.rmc6f · unified .h5 · LAMMPS · Scatty · RMCProfile spins (.cfg + .dat) · h k l I data

Examples LiFeO₂, CaTiO₃, PMN, MnO, Fe spins, KCP

Structures

MnO spins

LAMMPS spins

Modulations

File

Atoms

Supercell

Cell

Elements

Element filter beta

Computing a subset of elements changes what the normalization and the average subtraction mean.

Reciprocal grid

minmaxstep h k l

Scattering

Radiation Model Table Ion valence

Magneticno spins loaded

Contribution Value at Q = 0

Subtract ideal paramagnet (2/3)Σμ²f²

To add magnetic scattering, load Scatty spins, an RMCProfile spin .cfg with its .dat, or LAMMPS atom_style spin data.

Computation

Backend

Tolerance Upsampling Safety limit

Subtract average Lattice centring

Normalize Laue symmetry

3D smoothing

Smooth the computed volume

Filter Cheb dB Scale

3D slice plane

3D isosurface

2D slice map

No diffuse volume yet

Load a structure
Check the grid
Compute

Structure loaded

Check the reciprocal grid, then press Compute diffuse or Ctrl ↵.

No result yet.

Waiting for input file.

View

slice, color, 3D, export

Slice

Mode Scale

Normalhkl

Originhkl

Centerhkl

Move along normal

Plane center: -

Resolution Extent

Axis Slice index

Slice: -

Color

Color map

Display levels: auto

Drag the handles on the color bar of the 2D map to set the display levels.

3D view

Volume

Iso % Surfaces Voxel cap

Volume Slice plane 2D map Auto refresh

3D view is idle.

Export

File name

Volume

Figures and slices

Slice window

Saved .dat files open in the RMCDiffuse3DSlice utility.

3D isosurface