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Density of states

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 kkr$***$z$**$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.


next up previous contents
Next: Density of states for Up: DOS and Q-DOS Previous: DOS and Q-DOS   Contents
Nikos Papanikolaou 2002-11-08