Dear users and developers of Quantum Espresso, I am using espresso-4.3.2. I was looking at the code to generate the Monkhorst-Pack grid of q-points for the phonon calculation (in the PH/q_points.f90). It calls a subroutine kpoint_grid to calculate the grid of q-points for the specified values of nq1, nq2 and nq3 in the *.ph.infile. I then checked the kpoint_grid subroutine (PW/kpoint_grid.f90). This is the same subroutine that calculates the k-point grid for the SCF calculation.
I ran the scf calculation to obtain all the k-points generated in the first BZ, I found to my surprise, that the k-points generated by pw.x and ph.x are not the same. I would like to know the reason behind this or what sort of an operation has been done to get this difference. Any help in this regard, would be appreciated. Many thanks in advance Cheers, Aaditya -- 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121127/f56b86fe/attachment-0001.html
