[Pw_forum] Question on the wsweight subroutine

[Aaditya Manjanath]

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
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