[Phonopy-users] freq vs q-distance as a table

[Iyad AL-Q. <iy...@gm...>]

Dear Phonopy Users,

Moving from Phonpy-1.3 to Phonopy-1.5 some changes ( toward better) have
been made.

I am using mainly phonopy as a python module. In my *.py file to get the
phonon dispersions ( Freq vs q-distance), I had this part of code do that
(Thanks to A. Togo he helped in that),

phonon.set_band_structure(bands,is_eigenvectors=True)
dispersion=phonon.get_band_structure()
phonon.write_yaml_band_structure()
distances=dispersion[0]
eigenvalues=dispersion[2]
for eigs_at_index in eigenvalues.T:
    freq=[-np.sqrt(-x) if x<0 else np.sqrt(x) for x in eigs_at_index]
    for d,f in zip(distances, freq):
        print d,f*VasptoTHz
    print
    print


However, in Phonopy-1.5 this will not work since some changes made in order
of distances, eigen values, ...

It would be grate if the above piece of code is corrected so it will give
me the dispersions in a table as a function of q-distance.

Thanks,
___________________________
IYAD I. AL-QASIR, PhD
Postdoc Research Associate

X-Ray and Neutron Scattering and Spectroscopy Group
Materials Science and Technology Division
Oak Ridge National Lab
Oak Ridge, TN