[Pw_forum] PlotPhonon for FCC structure

Paolo Giannozzi p.giannozzi at gmail.com
Wed May 6 13:24:22 CEST 2015


(1 1 1) in 2pi/a units is a reciprocal lattice vectors of the fcc lattice

On Tue, May 5, 2015 at 6:34 PM, Uri Argaman <argamanu at post.bgu.ac.il> wrote:

> Dear QE developers
> This is the file Cubic_FCC in the Include directory in PlotPhon:
> Face Centered Cubic
>  1.000000  0.000000  0.000000
>  0.000000  1.000000  0.000000
>  0.000000  0.000000  1.000000
> # Cartesian
> 1   0.000  0.000  0.000   G
> 50  1.000  0.000  0.000   X
> 50  1.000  1.000  1.000   G
> 50  0.500  0.500  0.500   L
> 50  1.000  0.000  0.000   X
> 50  1.000  0.500  0.000   W
> 50  0.500  0.500  0.500   L
>
> There is two different point called G (gamma). How it is possible that 1.000
> 1.000  1.000 is the gamma point?
>
> Uri Argaman
> Ben-Gurion University
> Israel
>
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