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["matthieu verstraete" <matthieu.jean.verstraete@gmail.com>]

There are 2 sets of vectors you can look at:
1) the phonon eigenvectors, which are simply normalized to 1, and
2) the phonon displacement vectors, which are renormalized with each atom's mass etc... which are in bohr.

Both should be given in cartesian coordinates in the anaddb output.

Matthieu

On Sat, Nov 1, 2008 at 3:57 PM, 张�s <zhangting1980323@gmail.com> wrote:

Dear all:

    I use anaddb code to calculate phonon of BN sheet. In the input file, I set eigvec=1, and the result contains many data block like this:

      Mode number    6   Energy    6.288962E-03
;  1  0.00000000E+00  5.35148649E-03  0.00000000E+00
;     0.00000000E+00  0.00000000E+00  0.00000000E+00
;  2  0.00000000E+00 -4.13050580E-03  0.00000000E+00
;     0.00000000E+00  0.00000000E+00  0.00000000E+00


   What's the unit of output eigvector? Is it in bohr?  Another question, the direction of eigvectors go along a,b,c, not x,y,z, isn't it? In BN sheet, the angdeg= 90 90 120, along a,b,c and along x,y,z are not the same.
   Thanks!

Regards

                                                   Zhang Ting
                                                   Peking Univ.
                                                   Nov 1st, 2008< br>

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Dr. Matthieu Verstraete

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