[Pw_forum] dynamical matrices

Jonathan Breeze breezejd at lsbu.ac.uk
Tue May 11 15:38:50 CEST 2004


Dear Pwscf Forum.

Would I be correct in thinking that the dynamical matrices produced by ph.x 
are not mass weighted ?

i.e. D_{ij}(q) = \sum_R C_{ij}e^{-q.R}

and not

\tilde{D}_{ij}(q) = \frac{1]{\sqrt{M_i M_j}} \sum_R C_{ij}e^{-q.R}

-- 
Jonathan Breeze
Research Fellow
Centre for Physical Electronics and Materials
London South Bank University
103 Borough Road
London
SE1 0AA

Tel: +44(0)20 7815 7582
Fax: +44(0)20 7815 7599



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