Generation of temperature-dependent random displacements for LAMMPS

[uucai]

Dear Dr. Tadano,

I want to calculate the temperature-dependent force constants and phonon properties via temperature-dependent random displacements. However, I noticed that the ''--random_normalcoord" option is not supported for LAMMPS. As far as I know, there is no much difference for this algorithm applied to DFT code or MD code, except for the phonon probability distribution using Maxwell-Boltzmann distirbution or Bose-Einstein distribution. Do you have some consideration about supporting this option for LAMMPS?

By the way, what is the unit of frequency in the eigenvector file outputed by "PRINTEVEC" tag? Thank you in advance.

Best wishes,
Zhuangli Cai

[uucai]

By the way, what is the unit of frequency in the eigenvector file outputed by "PRINTEVEC" tag? Thank you in advance.

I didn't look at the manual carefully when I asked this question. From the manual, the eigenvalue in the .evec file should be the squre of angular frequency in the Rydberg atomic units.