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NN (nearest neighbor distances)

This program uses the case.struct file (see 4.3) in which the atomic positions in the unit cell are specified, calculates the nearest neighbor distances of all atoms, and checks that the corresponding atomic spheres (radii) are not overlapping. If an overlap occurs, an error message is shown on the screen. In addition, the next nearest-neighbor distances up to f times the nearest-neighbor distance (f is provided interactively) are written to an output file named case.outputnn.

This program should also be run before one starts a new case, because it checks if equivalent atoms are specified correctly in case.struct. At the bottom of case.outputnn the coordination shell-structure is listed and from that a comparison with the input is made verifying that equivalent atoms really have equivalent environments. If this is not the case, an ERROR will be printed and a new structure file case.struct_nn is generated. You have to recheck your input and then decide if you want to accept the new structure file or if you have made a simple input error.

Thus this program greatly helps to generate struct-files especially in the case of artificial unit cells, e.g. a supercell simulating an impurity.



 
next up previous contents
Next: Execution Up: Programs for the initialization Previous: Programs for the initialization

2000-04-11