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

[Paolo Giannozzi]

On Wednesday 28 June 2006 09:42, Eric Abel wrote:

> I recently made a rather lengthy cry for help on the phonon
> eigendisplacements, which fell, it seems, on deaf ears.  

my ears are deaf to such questions because the ratio between
"effort required to answer" versus "information provided" is 
unfavourable. All you need is to know whether what is printed
or calculated is the eigenvector of the dynamical matrix or the
eigendisplacements. This piece of information is usually written 
inside the various codes that write/calculate/process the 
dynamical matrix.

> Has anyone successfully calculated the Neutron/Xray scattering
> cross-section based on the results of ph.x, matdyn.x, or dynmat.x? 

IR and Raman cross sections are calculated by dynmat.x

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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