Dear all QE users, i?d like to extrapolate the Raman spectrum of a large supercell ( 96 atoms ) with an aliovalent atom put inside. Being not an expert, i have a little bit confusion on my mind, so i?d like to ask you:
- which kind of pseudopotential should i use? ultrasoft or norm conserving?; - pratically, for gaining the Raman spectrum i followed these steps: ?relaxed the structure (pw.x); ?scf of the structure with the new positions (pw.x); ? ph.x with <lraman> turn on; ? used dynmat.x for obtaining the frequencies mode. is it correct? The supercell is made of Zr, O, and 1 atom of Ta. I?ll appreciate every suggestion. Best, Tommaso Francese, Universit? C? Foscari di Venezia
