[Pw_forum] Neutrons, Xrays, and Phonons, Oh, My!

Nicola Marzari marzari at MIT.EDU
Wed Jun 28 10:39:35 CEST 2006

Hi Eric,

you could look at "Neutron static structure factor" in Paolo Umari's

It's CP, not PWSCF, but the ingredients are all there.


Eric Abel wrote:
> Hello pwscf users,
> I recently made a rather lengthy cry for help on the phonon 
> eigendisplacements, which fell, it seems, on deaf ears.  So I want to 
> place the question again plain and simple:
> Has anyone successfully calculated the Neutron/Xray scattering 
> cross-section based on the results of ph.x, matdyn.x, or dynmat.x?  If 
> so I would like to pick your brain a little.
> Eric
> P.S. Stefano, Paolo, and friends...PWscf is a great piece of software.  
> I applaud you for bringing ab-initio to the masses!
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Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

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