Amorphous material

Phonons, DFPT, electron-phonon, electric-field response, mechanical response…

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uma
Posts: 33
Joined: Fri Apr 26, 2013 3:43 pm

Amorphous material

Post by uma » Wed Feb 19, 2014 3:50 pm

I have used ABINIT to get the phonon dispersion for crystalline structure. I now wish to do linear response calculations and get the phonon density of states and thereafter the thermodynamic quantities of an amorphous material of 108 atoms. Is this possible with ABINIT? I suppose I must do gamma point phonon frequency calculations alone. Then how should I use the anaddb facility..? What about the qvectors for which I won't have the phonon frequencies..? Am I missing something..?

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