yaml2dos.rb

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$^{-1}$.

default = 1.0

--sigma

$\sigma$ of Gaussian function for broadening.

default = 0.01

--delta

$\Delta$frequency which is calculated on.

default = 0.01

--maxFreq

Maximum frequency to be caluclated.

default = maximum frquency in frophorun.yaml $+ 3\sigma$

--minFreq

Minimum frequency to be caluclated.

default = minimum frquency in frophorun.yaml $- 3\sigma$

example

	yaml2dos.rb --total --sigma=0.01 --delta=0.01 frophorun.yaml