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[Paul Fons <paul-fons@aist.go.jp>]

  I had what I hope is a easy question to answer that I hope is not too silly.  I have a colleague who is making metallic nanoclusters.  As I am ostensibly a nano-spectroscopist of a sort (x-ray absorption) I was curious to compare structural observations of these clusters and compute some of their properties via first-principles calculations.  My guess is that I would have to put a cluster in a big box which sounds expensive from the perspective of plane wave code.  I was hoping to use a PAW basis to cut down on the size of the basis.  Any comments/suggestions?  I was also interested in the phonon density of states (aka the Debye Waller factor in experiment).  With a supercell such as this, I am not sure if it is possible (e.g. only the q=0 point is accessible).  Am I wrong -- e.g. is there a way to calculate the dynamical matrix for a situation such as this?  Anyone with any examples?

Paul Fons

Senior Research Scientist

paul-fons@aist.go.jp

Center for Applied Near-Field Optics

National Institute of Advanced Industrial Technology

Tsukuba Central 4, Higashi 1-1-1

Tsukuba, Ibaraki Japan 305-8562

tel. +81-298-61-5635

fax. +81-298-61-2939

The following lines are in a Japanese font

茨城県つくば市つくば中央東１−１−１

産業技術総合研究所

近接場光応用工学センター

主任研究間ポール・フォンス