Densities of states for each atom in the lattice can be calculated in
the energy range EMIN, EMAX using the option DOS or by setting the
number of poles NPOL = 0.
EMIN | EMAX | TEMPR | NPOL | NPT1 | NPT2 | NPT3 |
-0.60 | .9000000 | 300.0d0 | 0 | 0 | 150 | 0 |
The dos is calculated in a line parallel to
the real axis in a distance equal to the given temperature. The
calculated dos goes to files kkrz
dos where
the
denotes the
order as given in the input and the number after z is the atomic number of
the cite. The files contain rows first row is energy then the angular
momentum decomposition of the DOS together with the
sum: energy,s,p,d,f,totalDOS. The 2 spins are
written one after the other in the files, the second spin has dos with
negative signs.
Direct plotting with
gnuplot and xmgr is possible. Test Option EV gives values in eV, else Ry
are used.