mirror of https://github.com/phonopy/phonopy.git
36 lines
677 B
Plaintext
36 lines
677 B
Plaintext
# Fd-3m (227)
|
|
avec
|
|
10.26 0 0
|
|
0 10.26 0
|
|
0 0 10.26
|
|
atoms
|
|
1
|
|
'Si.in'
|
|
8
|
|
0.8750000000000000 0.8750000000000000 0.8750000000000000
|
|
0.8750000000000000 0.3750000000000000 0.3750000000000000
|
|
0.3750000000000000 0.8750000000000000 0.3750000000000000
|
|
0.3750000000000000 0.3750000000000000 0.8750000000000000
|
|
0.1250000000000000 0.1250000000000000 0.1250000000000000
|
|
0.1250000000000000 0.6250000000000000 0.6250000000000000
|
|
0.6250000000000000 0.1250000000000000 0.6250000000000000
|
|
0.6250000000000000 0.6250000000000000 0.1250000000000000
|
|
|
|
tasks
|
|
0
|
|
|
|
mixtype
|
|
3
|
|
|
|
sppath
|
|
'../../species/'
|
|
|
|
ngridk
|
|
2 2 2
|
|
|
|
vkloff
|
|
0.5 0.5 0.5
|
|
|
|
tforce
|
|
.true.
|