ABINIT Discussion Forums

Thank you for reply. I saw that thesis. But it’s not much clear that what equation they use to build IR spectrum. I think that they have used oscillator strengths of Abinit output to build IR spectrum. Like this Oscillator strengths (in a.u. ; 1 a.u.=253.2638413 m3/s2) Mode number. xx yy zz xy xz yz...

Dear users,

How can i compute IR absorption and reflectivity spectrum for polar materials?

I would like to visualize phonon eigendisplacements (like animation).

what do I have to do it?

Thank you all for any suggestions and help.

Thank you for your advise.

Bilbao Crystallographic Server is helpful for me

thank you again

What do you mean, "draw the phonon structure"? If you just want the phonon frequencies at Gamma, you don't have to do all the work of a Raman calculation, just do a phonon calc at the gamma point itself. Hello Professor Zwanziger, thanks for your replay. I want to get phonon dispersion cu...

Dear all,
The output of Raman already has phonon frequencies and energies.
So, is it possible to draw phonon structure using non-linear response calculation (Raman calculation) output file's information?

regards,
jek

Can I do the non-linear response calculation with GGA.
When I was using the ixc = 11 and GGA.FHI pseudopotential files, There was error.

ERROR -
The value of ixc is found to be 11
When you prepare a non-linear response calculation (prepanl=1),
you should use ixc = 3 or ixc = 7.