reducePhonon.rb

reducePhonon.rb infers irreducible symbols of phonon modes. syminfo.yaml and frophorun.yaml are loaded if they exist in current directory. -q option must be specified. In this analysis, environment variable FROPHOPATH must be set to notify reducePhonon.rb where character tables are. FROPHOPATH must be set the one upper directory of character_table directory, which is usually the source code directory.

usage

	reducePhonon.rb [OPTION]

option

-i, --irrep

Only print direct sum of irrep of crystal

default = false

-p, --primitive

Use primitive symmetry information in symminfo.yaml

--syminfo

Set arbitral symminfo.yaml file

-f, --frophorun

Set arbitral frophorun.yaml file

-q, --qpoint

Set q-point number where the eigenvectors are expeced

-s, --symprec

Symmetry check torrelance

default = 1e-2

-l, --log

See precise log

default = false

--factor

factor for eigenvalue

default = 1

--stderr

Output is done to standard error (stderr), too.

default = false

example

	reducePhonon.rb -p -q 2 --factor=521.471