[PW_forum] Calculating Raman Intensities
baroni at sissa.it
Wed Jun 7 23:10:54 CEST 2006
On Jun 6, 2006, at 6:22 PM, John B Burdette wrote:
> "calculation of Raman coefficients with Ultrasoft
> Pseudopotentials is not implemented". Is it clear now?
> Does this imply that Raman coefficients cannot be calculated
> using Ultrasoft Pseudopotentials?
Not at at this time. This will require some more coding. sorry.
I think that the dielctric constant can be calculated using US PP's.
and so do phonons. So, even without any further coding, (non-
resonant) Raman coefficients can be calculated using the present code
by finite-difference differentiation of the dielectric constant with
respect to nuclear displacements.
> Or does it mean I haven't
> turned on a switch somewhere?
> Pw_forum mailing list
> Pw_forum at pwscf.org
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
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