# example of code execution #
# Symmetry only: no force data. Mode space 3 at R is R4+(3); its component 1
# is the R4+(a,0,0) partner (octahedral rotation about a), the same pattern as
# mode 1 of crystod-phonon --modulation at R (the 33_modulation example), and
# the written structure has the isotropy subgroup I4/mcm. --amplitude (default
# 0.3 A) is the norm of the displacement of one primitive cell.
$ crystod-phonon --vibration -c 221_PPOSCAR_ScF3 --qpoint 0.5 0.5 0.5 --mode-index 3 --output POSCAR_modulated --export-npz vibration.npz

 ### Inputed cell was converted into primitive cell. ###

* Q points (primitive) *
  GM       (0, 0, 0)
  R        (1/2, 1/2, 1/2)
  M        (1/2, 1/2, 0)
  X        (0, 1/2, 0)

* Selected Q point *
  R        (1/2, 1/2, 1/2)

* Irrep-grouped vibration spaces *
  Mode Space  1: irrep = R1+(1), dimension = 1, component numbers = 1..1
  Mode Space  2: irrep = R3+(2), dimension = 2, component numbers = 1..2
  Mode Space  3: irrep = R4+(3), dimension = 3, component numbers = 1..3
  Mode Space  4: irrep = R4-(3), dimension = 3, component numbers = 1..3
  Mode Space  5: irrep = R5+(3), dimension = 3, component numbers = 1..3

* Selected basis vector *
Selected mode space: 3
Selected irrep     : R4+(3)
Selected component : 1
Commensurate supercell size: (2, 2, 2)
Supercell atom count: 32
Displacement norm range (unit amplitude): min=0.000000, max=0.707107
First 5 displacement vectors:
   0 Sc pos=[0.0, 0.0, 0.0] disp=[0.0, 0.0, 0.0]
   1 F  pos=[0.0, 2.034795, 0.0] disp=[0.0, 0.0, 0.707107]
   2 F  pos=[2.034795, 0.0, 0.0] disp=[0.0, 0.0, 0.0]
   3 F  pos=[0.0, 0.0, 2.034795] disp=[0.0, -0.707107, 0.0]
   4 Sc pos=[0.0, 0.0, 4.06959] disp=[-0.0, -0.0, -0.0]
Saved mode data to: vibration.npz
Saved displaced structure to: POSCAR_modulated
