Projected State-Density Programme DDNS

The DDNS programme is designed to evaluate til-projected state densities and corresponding number of state functions by means of the tetrahedron technique [9.4,5]. The basic input is the eigenvalues and til characters generated by LMTO. The calculated functions are stored on disk, and may be retrieved later for use in the ASA self-consistency procedure, or simply for plotting purposes.1 The programme is based on the paper by Jepsen and Andersen [9.4], the unpublished thesis by Jepsen [9.6] and some private notes by 0. K. Andersen. 

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The execution of the projected state density programme DDNS requires a data set with energy bands and til characters in the format described in Sect.9.4.5. The additional input shown in Table 9.6 consists of a few control parameters. 

The fourth step is to construct a new trial charge density. To this end the programme evaluates the moments of the projected state densities and inserts these together with the partial waves and their energy derivatives into (6.41, 8.30). The moment calculation is based on a set of projected state densities obtained in previous runs of LMTO and DDNS where the potential parameters used in LMTO could be those given in step three, i.e. constructed from a renormalised atomic potential, in a previous separate run of SCFC. The moments are evaluated by... 

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