Re: [Phonopy-users] Issue with plotting and cell definition

[eric h. <er...@vi...>]

Hello again everyone,

I have answered my own question...my primitive vectors had a typo (5.0
instead of 0.5).  Sorry for the un-needed question.

Thank you,
Eric Hoglund

On Mon, Aug 28, 2017 at 10:18 AM, eric hoglund <er...@vi...> wrote:

> Hi everyone,
>
> I am having issues plotting the dispersion for FCC Al while using phonopy
> as a python module. The current examples are just a simple 1x1x1 cell, as I
> am just trying to get the code setup, and the small cell if a quick
> calculation.  I am using phonopy with quantum espresso, and have run the
> simulation through the command interface (as described in the tutorials).
> This gives the expected three acoustic modes of a single atom basis with an
> FCC lattice (disperion.png).
>
> I have then started to create a python script so that I have more control
> over output.  When I run this code it does not appear to use the primitive
> cell like in the case of the command prompt.  This is apparent by the
> folding of the acoustic bands over the "reduced" brillouin zone, giving
> rise to what appears like optical modes (Figure_2).
>
> My question is: What am I missing in my python code (that the command line
> is executing) to result in the correct dispersion defined by the primitive
> cell? I have attached my python script below with commented cells.
>
> Any help would be greatly appreciated!
> Thank you,
> Eric Hoglund
> University of Virginia
>