[Pw_forum] electron-phonon unity mode output

[Paolo Giannozzi]

On Feb 15, 2012, at 23:43 , Shela Aboud wrote:

> Representation 1 1 mode –A_1 D_1 S_1
> …
> mode #1
> (0.00000    0.00000)
> (0.00000    0.00000)
> (-1.00000   0.00000)
> (0.00000    0.00000)
> (0.00000    0.00000)
> (0.00000    0.00000)
> (0.00000    0.00000)
>
> the rest of the 6 modes are identical with the "-1" cycled through  
> each of the real (x,y,z) components of atom 1 and atom 2. Does  
> someone know what this means?

it means that the 6 irreps used in the calculation are displacement  
patterns in which
only one of the following components is nonzero:
- atom 1 along x
- atom 1 along y
- atom 1 along z
- atom 2 along x
- atom 2 along y
- atom 2 along z
The code calculates the linear response to each of the above-mentioned
displacements.

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222