Dear All,
Would anyone please tell me how to use TranSiesta code to output the dynamical matrix or force constant matrix for the thermal properties calculation?
If TranSiesta code does not output these two matrice, would anyone please tell me how to obtain this dynamical matrix or force constant matrix; particularly, how to symmetrize the dynamical matrix to make sure that the upper and lower triangle block in the dynamical matrix are hermitian conjugate to each other?
Thank you in advance.