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

Kazuaki Kobayashi

doi:10.2320/matertrans.42.2153

MATERIALS TRANSACTIONS

Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678

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

Kazuaki Kobayashi

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

JOURNAL FREE ACCESS

2001 Volume 42 Issue 11 Pages 2153-2156

DOI https://doi.org/10.2320/matertrans.42.2153

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Abstract

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.

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