Lattice dynamics codes like
phonopy output vibrational frequencies at q-points. Can we get data of vibrational frequencies for each of the atoms in the supercell? (Real and/vs. reciprocal space has always been difficult to grasp.)
I understand that phonons are collective lattice vibrations, but it is after all the individual atoms and bonds that vibrate. If the partial density of states (PDoS) is the answer to this question then how do we know which frequencies will be occupied? Also, can it be said that the total DoS is for phonons (lattice (atoms + bonds)) and the PDoS is for atoms?
Apologies for the multiple questions, but, I suppose, they are the same question asked differently.
Optional (Motivation behind this question): I wish to design a supercell (DFT) representing a random solid solution. I would like for it to be such that most atoms have more phonon density of states at lower frequencies. The procedure I thought of following was to try out different arrangements (supercells) and study the partial density of states for each of those arrangements. From all of that data, I wanted to figure a way to construct a supercell that could be considered optimal with the objective of more low-frequency vibrations in mind.
I thought of two approaches. One, where I explore orbital overlap between atoms which I've to read more about. Another, to somehow figure how much and how far each atom vibrates given the chemical environment in its vicinity. This question was motivated by the second approach.