The program gnudos.run generates total or partial density of states plots. The program reads the file DOS created by lmdos.run and creates the plot data files DATA.DOS, FERMI.DOS and DOS.GNU. After the selection of the output device one is prompted for the energy units to be used:
energies in Ryd.(f) or eV(t)? (default f)Entering t (logical true) selects electron volts, whereas f (logical false) or / selects Rydberg. The next prompt allows a shift of the energy origin to the Fermi energy:
energies relative to EF (t)? (default is f)Now the DOS file is read and information about it's content is displayed:
emin,emax= -1.0 .0, nopts=1001, nd=24 efermi=-.1426 classes are: NA1 NA2 RB1 RB2 SB1 SB2 l's are: s p d fNext the projected DOS which should be added and plotted are selected:
Enter class1-l1 class2-l2 .. to be added to DOS Examples: all s p NA1-f SB2-sIf `all' is entered, then the total density of states is plotted. Entering the name of one or several atoms yields a plot of the partial density of states associated with these atoms. Entering the orbital character (s,p,d,f) makes a -projected DOS which is summed over all atoms. If the name of a class of atoms augmented by `-' and an orbital character symbol is entered, only the partial density of states associated with these atoms and this specific -value is plotted. Additive combinations are also possible ( e.g. RB1 + s generates a plot of all s-orbitals present and all additional orbitals on the RB1 atoms).
Take: NA1-s NA1-p NA1-d NA2-s NA2-p NA2-dfFollowing the table of all selected orbitals you are prompted for the relative weight of each partial DOS:
Now enter weights for partial DOS (default=1,1,..) A weight of 1.0 for each partial DOS gives the correct total DOS.Entering / for the default yields the correct total DOS, but you may enter a number for each partial DOS. Next you are prompted for the energy range:
emin , emax = -1.000 .000 if desired, enter new emin emax, / for defaultEntering / instead of two numbers selects the whole range shown above. The energy units are the ones selected in the first step. The default range is defined in the DOS category in the CTRL file. The next prompt permits changing the range of the density of states in exactly the same way:
dosmin, dosmax =.0 1070.419 if desired, enter new min max,/ for default / new values for emin, emax, dmin, dmax are: -1.000 .000 .000 1080.0 title = all if desired, enter new title / for defaultFinally a title for the plot can be given: Now the plotfile or the plot window should be generated.