- 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),(Now testing,
6/5 1997),(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)
The author finds this Eu pseudopotential is . Using this
pseudopotential, it is impossible to obtain a correct equilibrium
lattice constants. (96' 8/6)
Therefore, the above electronic band structure is also incorrect.
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