[Pw_forum] info Raman spectrum
neutrinofrancese at gmail.com
Thu Aug 21 11:16:57 CEST 2014
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.
Università Cà Foscari di Venezia
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