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["张�s" <zhangting1980323@gmail.com>]

Dear ABINIT users:

   I'm confused about the exact meaning of the keyword "rfatpol". In my opinion, the keyword controls which atom will be moved during the perturbation, in phonon calculaitons. But when I choose some atoms in the system(not all the atoms in the system) to be specified with this keyword, the code can also calculate out a set of phonon frequencies. Why just moving a part of atoms in a cell is OK? Is this because the symmertry of the system so that the code can determine the whole D-matrix with just moving some of the atoms in the system? And can I reduce the calculation requirement in phonon dispersion missions with this method? Thanks!
   Attachments are my input and output files, in wihch there is graphite system, with 4 atom in a primitive cell. I used "rfatpol 3 4" in the .in file, and can get a set of phonon frequencies in the .out file. The accuracy is not important because I just want to test the meaning of the keyword "rfatpol"




zhangtingPKU
zhangting@pku.edu.cn
2006-08-22

Attachment: parall34.out
Description: Binary data

Attachment: parall34.in
Description: Binary data