• Go to present Information for NCPS2K.
• Go to NCPS2K,NCPS2K+.
• (History)
• At present(6/5, 1997), constructing new pseudopotentials for Au,Ir,Po,Pt,Ta,W(New, 10/7, 1996),Os,Pb,Re(New2, 10/31 1996),Hf,Hg,Tl(Now Testing, 11/13 1996),Cs(Now testing, 6/5 1997),Bi(Now trying, 3/18 1997).
• In addition, some pseudopotentials of NCPS95 are checked again and to avoid ghost bands (for example of K, 9/30, 1997) and to improve accuracy(Fail to construct a new Pd(in Japanese) pseudopotential. The author found a ghost band in a calculated electronic band structure of Pd, 1/19, 1998).
• (NCPS97)
  The new pseudopotential database (not include rare-earth elements) will be prepared until the end of 1997-th(CD-R distribution on the meeting of JPS in the end of March 1998, NCPS97).
• (Rare-earth metal)
  One of the most important remaining problems is to consider non-local f parts in the rare-earth elements. It is very difficult to treat f electrons systems. Although new routines for calculating the separable non-local f part have already implemented to the author's FPMD(First-Principles Molecular Dynamics) program(see [Legendre(l=3)]with png files), calculated results(electronic band structures for Eu, Ce) are not correct.
  The author recognizes that it is very difficult to construct rare-earth pseudopotentials in a failure of constructing Eu, Ce pseudopotentials.
  At present, an effect of spin-orbit interaction is not considered.

Electronic Band Structure of Eu(png, about 20kb)

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