Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory

The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multi tude of elements throughout the periodic table, including first-row and tra nsition metal elements. The package also facilitates a first assessment of the pseudopotentials' transferability, either in semilocal or fully separab le form, by means of simple tests carried out for the free atom. Various pa rameterizations of the local-density approximation and the generalized grad ient approximation for exchange and correlation are implemented. (C) 1999 E lsevier Science B.V.