Dear Users and developers of Quantum espresso, I have some question regarding D3 code .
I am interested in Anharmonic properties of crystals and for that i am using D3 code of quantum espresso while going through the source code i figured out that present version of quantum espresso calculates Anharmonic IFCs only for q=0,q' and q" . So that mean that quantum espresso gives us anharmonic IFCs in reciprocal space something like phi(0,q',q') where phi denotes anharmonic IFC. I have two questions on this (1)--Whether my understanding is correct? (2)--For my work i need anharmonic IFCs in real space means phi(0,l,l') I known that this can be done by taking inverse Fourier transform of phi(0,q',-q') , but i am clue less after this . Can anyone give me hint that how to proceed for inverse Fourier transform ... I will be great-full to all of you. Awaiting for responses Thanks a lot With warm regards David yang NTU Singapore -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120508/b6846ead/attachment.htm