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D - Distances between atoms

This is a calculator of interatomic distances. There are two possibilities that are selected by option 0. The first one is called pair_limiting. The menu:

..............MENU for exploring distances ...........

......... Change these parameters if necessary: ......

0. Method for exploring distances: pair_limiting

1. Pair of atoms to be studied: 1 and 1

2. Number of spheres of images to be 3

3. Calculate distances

4. Quit: skip the step and do NOT proceed.

In this case for the given pair of atoms (optin 1) all the images in the increasing order will be given by option 3 (up to the desired number of spheres neighbours, given in option 2).

The other option is all_shortest. Its menu is simply

..............MENU for exploring distances ...........

......... Change these parameters if necessary: ......

0. Method for exploring distances: all_shortest

3. Calculate distances

4. Quit: skip the step and do NOT proceed.

---> Choose the item and press ENTER:

It gives distances between all species (including images in adjacent cells); only the shortest distance in each case is chosen and then, after ordering, are shown on the screen (option 3).


next up previous contents
Next: Ch - Check specified Up: Representation/visualisation Previous: Cm - Compare geometry   Contents
Lev Kantorovich 2006-05-08