Dear all, I was looking through the matdyn program wherein the dynamical matrices are calculated at any q-point through Fourier interpolation and I came across the wsweight subroutine.
I know that this subroutine calculates the weight factors that are used in the Fourier interpolation formula.I tried calculating the dynamical matrix at a point (0 0.6667 0, say) without using the weight factors and interestingly, I found that the values of the dynamical matrix obtained through matdyn do not match with those calculated directly. I would like to know, what is the purpose/logic of this subroutine, since I see that this is an essential part in calculating the dynamical matrices at arbitrary q-points. I would be grateful if you could shed some light on this problem. 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/20130329/2016c83b/attachment.html
