For example, I have this phonon dispersion(Fig. 1), and now I would like get vector of atoms which describes TA1 in P. I know v_sim can show vibrational animation of specific mode, but I do not know how to extract the specific vector(because vectors are in 3D space).
I want to extract the vector accurately. Also, Can I get amplitude of every atoms in specfic modes(just like Fig.2)
The phonon dispersion are calculated by VASP and Phonopy.
Hope for help. Thanks!
The dispersion relation provides the eigenvalues of the Hamiltonian; to obtain the eigenvectors it's necessary to know the Hamiltonian, more precisely how it acts on a computationally nice basis. The eigenvectors are then usually expressed in a basis in which the symmetries of the system act ``naturally''-that's what the fast Fourier/sine/cosine transforms are for.
In phonopy there is the option to write the eigenvectors to a file. So I assume this is what you need. Be aware that displacement and eigenvectors usually differ by a factor m^1/2. Depending on what information you want to extract you may also have a look into the participation ratio. Best, Holger
Holger Euchner Thank you for your answering. I have acquired eigenvectors by using Phonopy. I want to plot vector on lattice structure, just like Fig. 1 below. however, I do not know how to define vector in VESTA(I do not understand how to deal with real part and imaginary part of eigenvectors to plot on VESTA accurately. Though I can use v_sim to see the vector of vibration mode, I cannot reproduce vector on VESTA accuately. Is there good idea or appropriate way to implement my aforementioned purpose?)
@ Stam Nicolis Thank you for your answering. Is there good book or video(video is better) to recommend for learning in detail?
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