What kind of defect or system does this code support? #9
Description
Dear Dr. Ikeda,
I want to unfold the phonon band for a doped graphene supercell, but got error message:
$ upho_weights band.conf > log
Traceback (most recent call last):
File "/home/wa9055/miniconda3/envs/phonopy2.12/bin/upho_weights", line 252, in
main()
File "/home/wa9055/miniconda3/envs/phonopy2.12/bin/upho_weights", line 144, in main
primitive_matrix = settings['primitive_matrix']
KeyError: 'primitive_matrix'
My band.conf reads:
ATOM_NAME=Gr
DIM=12 12 1
BAND = 0 0 0 1/3 1/3 0 0.5 0 0 0 0 0
BAND_LABELS = G K M G
BAND_POINTS=61
PRIMITVE_AXES = 0 1/2 1/2 1/2 0 1/2 1/2 1/2 0
#PRIMITIVE_AXES = AUTO
FORCE_CONSTANT = READ
The POSCAR is a supercell, and POSCAR_ideal is a primitive cell.
Is this kind of doped systems unsupported? I remember that in your PRB (2017), your benchmark systems were alloys.
Any comments are welcome, thanks!