Reference Konfiguration:
can be used as well and does not change the results.
TITEL =V : US
LULTRA = T use ultrasoft PP ?
RPACOR = 1.400 partial core radius
ICORE = 0 local potential
RWIGS = 2.800 Wigner
DELQL = .020 grid for local potential
RMAX = 3.200 core radius for proj-oper
QCUT = 3.500; QGAM = 7.000 optimization parameters
Description
l E TYP RCUT TYP RCUT
0 .000 7 2.200 7 2.200
1 -.100 7 2.600 7 2.600
2 .000 7 2.000 23 2.600
2 -.300 7 2.000 23 2.600
The Wigner Seitz Radius is approximately 2.8 a.u.,
cutoffs for other transition metals might be obtained by scaling
the used cutoffs with the Wigner Seitz Radius.
s- and p-PP are normconserving, s-PP is local.
d-PP is ultrasoft with 2 reference energies.
Partial core corrections are selected, and are important for
the transition elements at the beginning of the row.
The cutoff for the s-PP was made as small as possible
without creating a node in the s-wavefunction (it is
also possible to set ITYPE to 15
and set R