[Pw_forum] Phonon atomic displacement units
Eric Abel
etabel at hotmail.com
Mon Jun 26 12:40:44 CEST 2006
Hello,
I have a question about the units of the atomic displacments in the output
of matdyn.x. This issue has been addressed before, and I have read over
those threads, but I have a add-on question. First I assume that matdyn.x
has the same output units as ph.x, which is 1/m^(1/2), where m is the mass
in atomic rydberg units. This is fine and dandy, however, I was wondering
how to get from this to a unit of length, as in the end, that is the meaning
of the atomic displacement eigenvector. Perhaps it would help to indicate
that what I would like to do in the end is calculate a inelastic x-ray
scattering cross section which to first order goes like modsquared[Sum on i
{(Zi*exp(q * ui)}]. Clearly ui needs to have the units of length in order
to get the proper phase in the exponential.
Thank you in advance for your advice.
Eric
More information about the users
mailing list