[Pw_forum] Computing the Raman tensor with the CP.X code
lcqsigi at gmail.com
Mon Aug 9 04:29:19 CEST 2010
Dear QE users,
Two weeks ago, I posted this same question, but I have not received any
response from the QE users (see below). Actually, I tried to compute the
Raman Tensor of an orthorombic unit cell using the CP.X code and then
compare it with the results that I obtain when using the PW.X and PH.X
codes. The results are different. That is why, I want to know if one can use
the CP.X to compute the Raman Tensor of non-cubic unit cells; could someone
in the forum advice me on this regard?
I have checked the following thread in the Quantum Espresso forum:
At the moment, it is not clear to me if the method to compute the atomic
forces under the influence of two force fields using the CP.X code
has been actually implemented for non-cubic lattices. Or is it
the case that the method is only applicable to cubic lattices?
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