Hello,
After calculating phonon frequency and comparing with experimental value, unit of the dynamical matrix (in cartesian) in the output file seems Ha/bohr^2.
And, it seems not contain mass.
Search found 2 matches
- Thu Mar 01, 2012 5:05 pm
- Forum: Response calculations
- Topic: Dynamical matrix (cartesian) unit in output file
- Replies: 2
- Views: 3033
- Wed Feb 29, 2012 10:45 pm
- Forum: Response calculations
- Topic: Dynamical matrix (cartesian) unit in output file
- Replies: 2
- Views: 3033
Dynamical matrix (cartesian) unit in output file
Hello, I'd like to get dynamical matrix in cartesian coordinate not just phonon frequencies from RF code. If anyone knows, can you please let me know what's the unit of dynamical matrix (cartesian coordinate) in output file of RF calculation? Is it eV/ang^2 or Ha/bohr^2? Also, does it include mass? ...