Dear users and developers of QE For my work, I need to Fourier interpolate the anharmonic IFCs that I have calculated (using a coarse q-grid) to a denser q-grid.
In one of the posts about a year back, there was some discussion on Fourier transforming the anharmonic IFCs in G-space to real space, by just adding one more index in the q2r.f90 program. Extending this thought, I tried using the approach in the matdyn.f90 program to Fourier interpolate and wrote a code for the same. As a check, I used the same q-grid (that I had used earlier to calculate the IFCs using QE) to see if I could get back the IFCs that I had started out with. I was able to obtain only the gamma-point IFCs successfully, whereas for the other points, the values were not matching at all. I wish to know, if the approach used is correct, or if there is a different approach. Any help in this regard, would be appreciated. Thanks in advance!! Cheers Aaditya -- "Stay hungry. Stay Foolish" - Steve Jobs Om Sri Sairam Best Regards, Aaditya Manjanath PhD Engineering Programme Interdisciplinary Program - Nanoscience and Engineering Indian Institute of Science Bangalore - 560012 Webpage - http://mrc.iisc.ernet.in/~abhishek/Aaditya.html Email ID - aadipotter at gmail.com, aaditya.m at cense.iisc.ernet.in Skype - aadipotter -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130308/23e3d42b/attachment.html
