Materials Transactions Online

Materials Transactions, Vol.42 No.11 (2001) pp.2153-2156
Special Issue on Advances in Computational Materials Science and Engineering II
© 2001 The Japan Institute of Metals

A Database for Norm-Conserving Pseudopotential (NCPS2K): Application to Rare Gas Atoms

Kazuaki Kobayashi

Advanced Materials Laboratory, National Institute for Materials Science, Tsukuba 305-0044, Japan

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 have been prepared. In addition, some pseudopotentials in NCPS97 have been updated and retained. In this database, lattice properties and the absence of ghost bands in the electronic band structures are checked.

(Received May 21, 2001; Accepted June 18, 2001)

Keywords: first-principles, electronic structure, database, norm-conserving pseudopotential 2000, COMPACT DISC Recordable

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