Execution of STR

Let us assume that the programme STR has been successfully compiled, and that the user wants to calculate and store the canonical structure constants for the bcc structure. Let us further assume that the data files needed have been created according to the attributes given in the listing, Sect.9.2.2. The user is now faced with the problem of generating the input data necessary to make the programme run. To help him choose the correct value of the various variables, Table 9.2 lists input data for four different cases explained in detail below. 

The first line of the data is a text meant to describe the structure constants being calculated, and which will be transmitted to and printed by all later programmes. The second line contains data for five variables. Here RMAX and GMAX are cut-off radii and determine the number of real and reciprocal lattice vectors included in the lattice sums (9.3). It should be realised that these lattice sums are q and k dependent, and that RMAX and GMAX are radii of spheres centred at q and k. The subroutine VECGEN therefore calculates two (larger) radii RA and GA, which are used to select out all vectors that 

STRUCTURE CONSTANTS FOR BCC LATTICE STRUCTURE CONSTANTS FOR CSCL LATTICE 

STRUCTURE CONSTANTS FOR FCC LATTICE STRUCTURE CONSTANTS FOR AUCU3 LATTICE 

The third line contains data for four variables NL = 3, and NQ = 1 means 

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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. 

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