4.2. The Feff tab

The FEFF6 document can be found here.

The FEFF9 document can be found here.

When you click the Run Atoms button on the ATOMS tab, the resulting input data for FEFF, which constists of a list of Cartesian coordinates for the atoms in the cluster, is written to the FEFF tab. The FEFF tab is then displayed.

../_images/feff-feff.png

Fig. 4.3 The Feff tab.

The box containing the FEFF input data is a simple text entry box. If you wish to make any modifications to the input data for the FEFF calculation, you can edit the text directly. Although it is most common to run the FEFF calculation straight away, there are a number of situations where directly editing the input data prior to running FEFF is desirable.

The Open button can be used to import a different feff.inp file. rightclick Right clicking that button posts the recently used file dialog. The Save button will post the standard column selection dialog for choosing a file name for saving the current FEFF input data. The Clear button will remove all text from the big text box.

The FEFF calculation is started by clicking the Run Feff button.

Above the box containing the feff.inp file are three text controls. The first contains the name of this FEFF calculation. The other two set the parameters used for fuzzy degeneracy.

See the discussion of 5- and 6-legged paths before telling ARTEMIS to compute paths of higher order than triple scattering.

4.2.1. Feff documentation

This page allows you to link directly to FEFF's documentation. rightclick Right clicking on the text window containing the feff.inp usually posts the standard cut/copy/paste menu. However, if you rightclick right click on one of FEFF's keywords (or “cards”), you will get a small menu which will link you to the documentation for that keyword. Clicking on the posted menu will open a browser and display the appropriate document page from The Feff Project website.

../_images/feff-doc.png

Fig. 4.4 Right clicking on a Feff card for a direct link to Feff's documentation.

4.2.2. Feff input templates

The Template button is used to put boilerplate for FEFF input data into the big text box. This is useful if your list of Cartesian coordinates comes from some other source. In that case, you might cut and paste that text from the other source and fill in the indicated blanks and the POTENTIALS list as appropriate for your calculation.

../_images/feff-template.png

Fig. 4.5 A Feff template.



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