The ABINIT Users Mailing List ( CLOSED )

[Natalie Holzwarth <natalie@wfu.edu>]

Dear B. Liu,
      Ghost states were very nicely explained for norm-concerving
pseudopotentials in a separable approximation by Xavier Gonze and
co-workers in Phys. Rev. B 41, 12264 (1990).  For PAW we have the same
problem but since the correponding "separable" coefficients are updated
within the self-consistent loop, it may be hard to know just from the
atomic code if your PAW functions will generate ghosts when put into a
solid.  What we try to do is to do some tests on the PAW for simple
crystals containing the same atoms.  You will know if you have ghosts if
your selfconsistency loops are hard to converge, particularly if you find
very low energy eigenstates.    I hope this helps a little...
                                        N. A. W. Holzwarth






On Mon, 28 May 2007 iloveabinit@gmail.com wrote:

> Dear All,
>
> I am a new user for atompaw.
> I am generating atomic data for paw using atomic. I have read the user 
> guide and know the ghost state should be avoided.But I am not sure what is 
> ghost state. Where and how could we find it. Who would present a sample ?
> I am very appreciated for any advice.
>
> B Liu
>
>

N. A. W. Holzwarth                      email: natalie@wfu.edu
Department of Physics                   www: http://www.wfu.edu/~natalie
Wake Forest University                  voice: 336-758-5510
Winston-Salem, NC 27109-7507            fax: 336-758-6142
U. S. A.