Atoms software exafs

In any case, there is no benefit to computing paths that you will never use in your fit. The absorption edge for the calculation is chosen from the menu to the left of the lattice constant area.

This is usually determined from the input data, but may need to be explicitly selected. If not specified in the atoms. The style menu is another new feature in this version of Atoms. It is used to set how the list of unique potentials is determined from the elements in the atoms list. The choices are. Remember that FEFF only allows for 7 unique potentials other than the absorber. The tags and sites options can often result in more than 7 potnatials, which will result in an unrunnable feff.

Specifying unique potentials by tags is a good way of differentiating between dissimilar atoms of the same species. For example, in an oxygenyl species, it is often useful to give the axial oxygen atoms a different potential from the remaining oxygens by using the tags option.

Here is an example of an atoms. The axial and equatorial oxygen positions are distinguished by their tags and will given separate unique potentials when using the tags style. The assignment of potential indeces is explained in detail and with examples in the extended explanations chapter. A FEFF calculation considering linear polarization can be triggered by setting one or more non-zero values for the polarization vector.

The value written in the feff. Clicking the open button will post the standard file selection dialog for importing a new atoms. Right clicking this button will post the recent files dialog populated with recently imported atoms. The save button will prompt you for a filename for an output atoms. Clicking the export button will post the dialog on the right, which offers several different kinds of output files based on the crystal data. The purpose of this output type is generate nice figures of unit cells with decorations on all the corners, sides, and edges.

The run button is pressed to convert the crystal data into input data for FEFF. Pressing this displays the next tab. Right clicking this button will post the recent files dialog populated with recently imported atoms. Clicking the Export button will post the dialog in Fig. The Run button is pressed to convert the crystal data into input data for FEFF then displays the next tab. The Aggregate button is discussed in detail in a later section. Navigation next previous Artemis 0.

An entry is placed in the FEFF list on the main window. This is discussed in the next section This new window looks like this. Crystal data 4. Polarization 4. The Feff tab 4. Feff documentation 4. Feff input templates 4. The Paths tab 4. Path plotting and path geometry 4. Path ranking 4. The Path-like tab 4. Single Scattering Paths 4. FSPaths 4. Histogram paths 4. The Console tab 4. Aggregate Feff calculation 4. The stand-alone Atoms application.

Table Of Contents 1. Forward 2. Starting Artemis 3. The Data window 4.