[Pw_forum] Regarding raman tensor components
Paolo Giannozzi
giannozz at democritos.it
Thu Nov 6 09:00:26 CET 2008
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
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