Interpolating impurity potentials

For impurity potentials, an extra file with the atomic positions is needed. To prepare a potential for an impurity calculation we have to prepare the "inputcard" for all parameters, and use the running option "IMPURITY" which reads a file with the impurity atomic positions named "impurity.atoms" which must be in the format given below

index		R_new			R_old		shell	weight
	x	y	z	x	y	z
1	0.0000	0.04000	0.00000	0.00000	0.00000	0.00000	1	1.0
2	-0.5000	-0.55000	-0.50000	-0.50000	-0.50000	-0.50000	2	1.0
3	-0.5000	-0.50000	0.50000	-0.50000	-0.50000	0.50000	2	1.0
4	0.5000	-0.50000	-0.50000	0.50000	-0.50000	-0.50000	2	1.0
.
.							etc.
.
32	-0.5000	-0.50000	-1.50000	-0.50000	-0.50000	-1.5000	0	1.0
33	0.5000	-1.50000	-0.50000	0.50000	-1.50000	-0.5000	0	1.0
							etc.

Since the cluster has to be surrounded by some atoms, we should use atomic positions with shell type 0 for surrounding atoms. The program will do the rest of the job and will give you shape functions and potentials (using GENERAL FORM pots or jellium pots as start) R_new is the position of the atoms and R_old is the lattice used for the voronoi construction i.e. extra shifts are taken care of. In case of IMPURITY calculation the lattice definition in the inputcard is ignored and the positions are read from the file!!! Only the representative atoms are assigned a shape function, so be careful with the preparation of the representative atoms (column 8) the last column is the weight for each atom.