CONFINE (block-type): global version (not recommended!)
Instead of this global confine option, we recommend the smooth confinement of each atom type, making use of a Fermi-Dirac function. This preferred option is documented below and should lead to numerically more stable results.
A confinement approach has been implemented in BAND to squeeze the radial atomic functions a bit faster to zero. This can be achieved using three different methods: multiplication by a confining function (method exponential), by replacing the atomic function (method polynomial) or by scaling the atomic function (method scaling).
CONFINEMENT
{ Method { exponential | polynomial | scaling } }
{ Rmatch rmin }
{ Rcut rmax }
{ Order norder }
End
The confinement is applied between rmin and rmax, though due to renormalization, the entire function will change (also in the inner region). Before rmin the function will not be adapted apart from the renormalization, after rmax the function becomes zero. Obviously, confinement of functions may have some impact on the numerical outcomes. The value norder is used for the scaling technique. Currently only works for non-relativistic calculations.
