Execution of COR

The correct on-term programme COR cannot be executed without a corresponding and previous execution of STR to generate the vectors needed in the reciprocal-lattice summations. These vectors are stored in the file VEC/XXX. An example of the additional input used is given in Table 9.3. 

The first line of the input is a text meant to describe the correction matrices being calculated, and which will be transmitted to and printed by all later programmes. 

The second line contains data for four variables. The number of reciprocal-lattice vectors included in the lattice sums (6.58, 8.26) at each k point is determined by GMAX. It may be smaller than the corresponding GMAX 

The third line contains NQ numbers used to scale the individual atomic radii such that the volume V of the cell is contained within the NQ atomic spheres belonging to the cell, i.e. 

With SWP(I) = 1.0 all spheres have the same size, with radii equal to the average Wigner-Seitz radius (8.16). 

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