The ABINIT Users Mailing List ( CLOSED )

[Andrey TITOV <and80t@yahoo.com>]

Dear colleagues,
I would like to use cutting technique (coulomb cut) to calculate Si clusters.
The variable rcut gives the sphere radius in which I put my cluster. When I
increase the rcut radius the gap of cluster slightly increases. How could I
optimize the rcut parameter? Could I use almost touching spheres from 
different
cells or I have to choose the rcut small enough to separate the spheres from
different supercells?

I would like also to use cylindrical shape of cut-off potential (finite
cylinder). The rcut gives the radius of the cylinder; the center of the
cylinder will be at zero by default. I guess vcutgeo variable determine the
orientation of the cylinder axis and the height. Is it correct to use vcutgeo 
=
0 0 h/az for a vertical cylinder of height h (az- primitive translation vector
in z direction)?
Thank you,
Andrey Titov.