[PW_forum] Calculating Raman Intensities

Stefano Baroni 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?
> John
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Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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