I am currently diving into the implementation of phonons in elk and I would like to ask if anybdody could point me to a good source for understanding the output of task 230 in PHONON.OUT
I had a look at the CECAM lecture from Kay and some basic textbooks on phonons, and I could get some inkling of the meaning of "mode", "polariation" and "eigenvector", but since my goal is to write a procedure to extract the symetry informations from the different branches (similar but not quite like the IREPS option in phonopy) I would prefer to have a proper understanding from basics (currently reading Ziman) to implementation in elk and would be happy if I did not have to go through the fortran code and piece things together. So if anybody could help me with the latter, that would be very much apprecheated.
best,
Eike
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Hi everybody,
I am currently diving into the implementation of phonons in elk and I would like to ask if anybdody could point me to a good source for understanding the output of task 230 in PHONON.OUT
5 0.2000000000 0.000000000 0.000000000 : q-point, vqlwrt 1 0.4341691353E-03 : mode, frequency 1 1 1 -0.4082482905 0.000000000 : species, atom, polarisation, eigenvector 1 1 2 -0.4082482905 0.000000000 1 1 3 -0.8164965809 0.000000000I had a look at the CECAM lecture from Kay and some basic textbooks on phonons, and I could get some inkling of the meaning of "mode", "polariation" and "eigenvector", but since my goal is to write a procedure to extract the symetry informations from the different branches (similar but not quite like the IREPS option in phonopy) I would prefer to have a proper understanding from basics (currently reading Ziman) to implementation in elk and would be happy if I did not have to go through the fortran code and piece things together. So if anybody could help me with the latter, that would be very much apprecheated.
best,
Eike