[Pw_forum] Regarding raman tensor components

[Paolo Giannozzi]

Arun Kumar Manna wrote:

>  Could anybody please tell me how the raman tensor components are written in
>  the output file? 

the Raman tensor is the derivative of the dielectric tensor
wrt an atomic displacement

>  atom #    1    pol.  1

this is U_x(1) (displacement of atom 1 along x)

> 0.580430157418E+01      0.251559399806E-15      0.000000000000E+00
> 0.000000000000E+00     -0.275157990883E+01      0.000000000000E+00
> 0.000000000000E+00      0.000000000000E+00      0.981426367951E+00

and this is D \epsilon_{\alpha\beta} / D( U_x(1) ), and so on

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy