CASTEP file formats - PHONON
The .phonon file contains phonon frequencies and eigenvectors for all q-vectors in a CASTEP phonon calculation. The data in this
file are used for phonon dispersion plotting, phonon DOS, and projected (partial) phonon DOS calculations. Phonon frequencies are always given
in wavenumbers (cm-1).
The file has the following format (the blocks with frequencies and eigenvectors are printed out for each of the wavevectors):
BEGIN header
Number of ions 2
Number of branches 6
Number of wavevectors 10
Unit cell vectors (ANG)
0.000000 2.693725 2.693725
2.693725 0.000000 2.693725
2.693725 2.693725 0.000000
Fractional Co-ordinates
1 0.000000 0.000000 0.000000 Si 28.084999
2 0.250000 1.250000 0.250000 Si 28.084999
END header
q-pt= 1 0.400000 0.400000 0.400000 0.064000
1 109.544856
2 109.544856
3 339.376813
4 443.097011
5 489.759189
6 489.759189
Phonon Eigenvectors
Mode Ion X Y Z
1 1 -0.165228427057 -0.116020562843 -0.284044331893 -0.233521205707 0.449272758949 0.349541768550
1 2 0.201651690195 -0.009889385798 0.367580652434 0.009889385798 -0.569232342629 0.000000000000
2 1 -0.388589746163 -0.376258074200 0.312443981299 0.317015387463 0.076145764864 0.059242686737
2 2 0.537742986688 0.058349031619 -0.441265665838 -0.058349031619 -0.096477320851 0.000000000000
3 1 -0.244303700263 0.327081593344 -0.244303700263 0.327081593344 -0.244303700263 0.327081593344
3 2 -0.408248290464 0.000000000000 -0.408248290464 0.000000000000 -0.408248290464 0.000000000000
4 1 -0.244303700263 0.327081593344 -0.244303700263 0.327081593344 -0.244303700263 0.327081593344
4 2 0.408248290464 0.000000000000 0.408248290464 0.000000000000 0.408248290464 0.000000000000
5 1 0.337915678624 0.446590624106 -0.201465712757 -0.340430253958 -0.136449965866 -0.106160370148
5 2 0.540936209585 0.144976579344 -0.368052961771 -0.144976579344 -0.172883247814 0.000000000000
6 1 0.132744701086 0.045628787713 0.302026038793 0.292630165905 -0.434770739880 -0.338258953618
6 2 0.132788915152 -0.045499955467 0.418069248043 0.045499955467 -0.550858163195 0.000000000000
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