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Token FREE= of cast logical (optional)

Is intended to facilitate a self-consistent free-atom calculation. When FREE is true, the program uses R=30 for the sphere radius rather than whatever R is passed to it; the boundary conditions at R are taken to be value=slope=0 (R=30 should be large enough that these boundary conditions are sufficiently close to that of a free atom.); subroutine atscpp.f in subdirectory ATOM does not calculate potential parameters or save anything to disk; and program terminates after all the atoms have been calculated. Token FREE= T, and running, free-electron bands are produced. In this case the structure constants are not used.

O. Jepsen
Thu Oct 12 14:48:45 MESZ 2000