General Density-Of-States information.
DOS
{ File filename }
{ Energies n }
{ Min emin }
{ Max emax }
End
Where n is the number of
(equidistant) energy-values, emin, emax the minimum and
maximum energy values (with respect to the Fermi energy), and filename
the (formatted) file on which
the DOS-information will be written. If the file is omitted, the
information
will be printed in the output file.
Example:
DOS
FILE plotfile
ENERGIES 500
MIN -.35
MAX 1.05
End
According to this example, density-of-states values will
be
generated in an equidistant mesh of 500 energy values, ranging from
0.35 below
the Fermi level to 1.05 above it (atomic units). All information will
be
written to a file plotfile. The
information on the plot file is a long list of pairs of values (energy
and DOS), with some informative text-headers and general information;
since the file is
formatted one can easily inspect its contents; it should be suitable
for
graphical software like IGOR.
Density-of-states values are generated for the total D.O.S. and
optionally also for some partial densities of
states (see the keys GrossPopulations
and OverlapPopulations).
If the key DOS is omitted,
no Density-of-States information is generated at all.
If the key is given, but one or more of the 'subkeys' (file, energies,
min, max) are omitted, default values
are inserted (: direct printing on output, 300, -0.75, 0.75).
