I would like to ask how to use PHONOPY to define which band is LO, TO or LA, TA.
I have read the answer: other matter modeling answer, it's very helpful.
In this answer, @Xivi76 provides a way to see the eigenvectors of the modes and then compare to the 'q' shift of supercell. I'm confused how to see the 'q' shift, when creating a supercell, phonopy give us several supercell files, but each file only has one fixed shift.
Besides, I still meet some problems for my system, it's chemical disorder and I use a 32 atom supercell to calculate the phonon.
The mesh file I got is this:
frequency: -0.0019387126
eigenvector:
- # atom 1
- [ 0.10015311494775, 0.00000000000000 ]
- [ 0.14574730400284, 0.00000000000000 ]
- [ 0.00001729724040, 0.00000000000000 ]
- # atom 2
- [ 0.10013379473130, 0.00000000000000 ]
- [ 0.14580803218871, 0.00000000000000 ]
- [ 0.00000000032891, 0.00000000000000 ]
- # atom 3
- [ 0.10015311494775, 0.00000000000000 ]
- [ 0.14574730400285, 0.00000000000000 ]
- [ -0.00001729658241, 0.00000000000000 ]
- # atom 4
- [ 0.10013946626706, 0.00000000000000 ]
- [ 0.14581888880191, 0.00000000000000 ]
- [ 0.00000000032896, 0.00000000000000 ]
- # atom 5
- [ 0.10015738736556, 0.00000000000000 ]
- [ 0.14580019696621, 0.00000000000000 ]
- [ 0.00002316713376, 0.00000000000000 ]
……
- # atom 32
- [ 0.09997189974928, 0.00000000000000 ]
- [ 0.14553902989387, 0.00000000000000 ]
- [ -0.00002282659679, 0.00000000000000 ]
It seems the vibration mode is too complexity, how can I deal it?
