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LCORE (generates core states)

lcore is a modified version of the Desclaux (69, 75) relativistic LSDA atomic code. It computes the core states (relativistically including SO, or non-relativistically if ``NREL'' is set in case.struct) for the current spherical part of the potential (case.vsp). It yields core eigenvalues, the file case.clmcor with the corresponding core densities, and the core contribution to the atomic forces.



 


2000-04-11