Re: [Phonopy-users] Using FHI-aims interface with fractional coordinates

[Atsushi T. <atz...@gm...>]

Hi,

Thank you for your correction. Currently FHI-aims interface is
supported by FHI community and the code is maintained by them. So
could you kindly forward your post to the FHI mailing list?

Thank you,

Togo

On Fri, Nov 9, 2012 at 1:48 AM, Adam Jackson <a.j...@ba...> wrote:
> Hi,
>
> I have been using phonopy with the FHI-aims interface. My geometry.in file
> uses fractional coordinates with the atom_frac tag. Running phonopy-FHI-aims
> fails for me unless I change lines 59-62 of FHIaims.py from:
>
>             if fields[0] == "atom":
>                 frac = False
>             elif fields[0] == "atom_frac":
>                 frac == True
>
> to
>
>             if fields[0] == "atom":
>                 frac = False
>             elif fields[0] == "atom_frac":
>                 frac = True
>
> Has anyone else run into this?
>
> Kind regards,
> Adam
>
> --
> Adam Jackson
> a.j...@ba...
>
>
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-- 
Atsushi Togo
http://atztogo.users.sourceforge.net/
atz...@gm...