yaml2dos.rb reads frophorun.yaml and print gnuplot style phonon DOS to
standard output (STDOUT). The library ``cBroaden.so'' has to be made
before using yaml2dos.rb. The DOS look depends on the sigma value and
the unit system of frequency. The intensity is normalized to per
unit cell. You require to write YAML = .TRUE.
to your input
file to have frophorun.yaml.
usage
yaml2dos.rb [options] [frophorun.yaml]
option
--total
Activate total DOS. This is default.
--partial
Activate partial DOS.
--xyz
Activate partial DOS projected onto Cartesian.
--factor
Unit conversion factor. VASP users may use 15.633 in THz or
521.47 in cm.
default = 1.0
--sigma
of Gaussian function for broadening.
default = 0.01
--delta
frequency which is calculated on.
default = 0.01
--maxFreq
Maximum frequency to be caluclated.
default = maximum frquency in frophorun.yaml
--minFreq
Minimum frequency to be caluclated.
default = minimum frquency in frophorun.yaml
example
yaml2dos.rb --total --sigma=0.01 --delta=0.01 frophorun.yaml
togo
2009-02-12