[QE-developers] Reduced mass and force constant

[Wei Li]

Dear Quantum Espresso developers,

I would like to compute the reduced mass and force constant for the given frequency obtained by diagonalizing the Hessian matrix. However, QE only gives the interatomic force constant after the phonon calculation. 

Just wondering if there is a way to compute the reduced mass and force constant for the given frequency? Not sure if QE has implemented it. 

Best,

Wei
—
Dr. Wei LI
School of Chemistry & Materials Science, Hunan Agricultural University
Changsha, 410128, PR China