Resources‎ > ‎

DOS Unpacking

This tool just decomposes the DOSCAR file into a series of dosp.NAt.dat and dosp.dat files (NAt - the number of an atom as in POSCAR file). The dosp.NAt.dat files contain partial density of states. The number and meaning of columns depends on the calculations results as defined by LORBIT option of the INCAR file. The script automatically aligns the energy in dat files the Fermi level to be at zero.

In order to visualise these data you need some plotting program, for instance, gnuplot. An example script for plotting PDOS from file dosp.001.dat follows.

set term postscript color solid 
set output "" 
set xrange [-3:3] 
plot 'dosp.001.dat' u 1:($2) t "Ag-5s" w l lt 1,\
'' u 1:(-$3) not w l lt 1,\ 
'' u 1:($6) t "Ag-4d" w l lt 2,\
'' u 1:(-$7) not w l lt 2,\ 
0 not w l lt -1