mode2anime.rb

phononMode2xsf reads frophorun.yaml and outputs animation file formated by Biosym (for GDIS) or Xcrysden. Currently only $\Gamma$-point mode is supported. Biosym format is default.

usage

	mode2anime.rb [OPTION] [frophorun.yaml]

option

--amp

Amplitude of atomic vibration

default = 1.0

--arc

Output in Biosym format

--band

Band number

--division

Number of division per 2$\pi$ in phase

default = 25

--lb

List eigenvectors at a q-point (not output animation data). Required to specify the q-point.

--lq

List q-points in frophorun.yaml (not output animation data)

--qnum

q-point number

--repeat

Number of repetition of vibration cycle

default = 1

--shift

Atomic positions are shifted in Cartesian.

--snapshot

Write snapshot of vibration in POSCAR style

--theta

Theta in degree used in writing snapshot of vibration

--xsf

Output in Xcrysden format

example

	mode2anime.rb --band=1 --qnum=2 --shift="0.5 0.5 0.5"

	mode2anime.rb --xsf --repeat=50 --division=10 \
	--band=1 --qnum=2 frophorun.yaml|xcrysden --xsf -

	mode2anime.rb --snapshot -band=1 --qnum=2 --theta=90 frophorun.yaml