[Pw_forum] about the calculation of partial Raman
Hello pwscf users, I am doing Raman calculation on boron doped diamond by second-order response method, as described in example 15. I used the dynmat.x code to obtain Raman cross sections. Now I want to perform a Raman projected on specific atoms (partial Raman), but don't know how to do? Any suggestions would be appreciated! thanks Li Niu Harbin Institue of Technology China - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081009/47a84de3/attachment.htm
[Pw_forum] about the calculation of partial Raman
li niu wrote: > I am doing Raman calculation on boron doped diamond by second-order > response method, as described in example 15. I used the dynmat.x code > to obtain Raman cross sections. Now I want to perform a Raman projected > on specific atoms (partial Raman), but don't know how to do? you have Raman coefficients for each single atom: what do you mean by "Raman projected on specific atoms (partial Raman)"? Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy
