Journal
MATERIALS TRANSACTIONS
Volume 42, Issue 11, Pages 2153-2156Publisher
JAPAN INST METALS & MATERIALS
DOI: 10.2320/matertrans.42.2153
Keywords
first-principles; electronic structure; database; norm-conserving pseudopotential 2000. COMPACT DISC Recordable
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A norm-conserving pseudopotential database (NCPS95) and updated version NCPS97 have been available since 1995. NCPS97 has been updated to NCPS2K and will be distributed by CD-R media. In the updated version (NCPS2K), new numerical pseudopotential data for the rare gas atoms (He, Ne, Ar, Kr, Xe, Rn) and Ba and At hake been prepared In addition, some pseudopotentials in NCPS97 hake been updated and retained. In this database, lattice properties and the absence of ghost bands in the electronic band structures are checked.
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