[ase-users] Special points error for FCC structure

[Gaël Donval]

> Hi,
> 
> I am trying get special points of a FCC structue. The code I used is:
> 
> from ase.build import bulk
> from ase.dft.kpoints import bandpath
> 
> bulk_au = bulk('Au', 'fcc', a=2.95, cubic=True)
Hi,

The code does assume that you use the primitive cell as opposed to the
cubic cell. So if you remove cubic=True, this will work.

But I think it would be better to special case the different
representations of fcc cells in there.

Cheers,
Gaël


> points = get_special_points('fcc', bulk_au.cell)
> 
> And getting the following error:
> 
> -------------------------------------------------------------------
> --------AssertionError
>                            Traceback (most recent call
> last)<ipython-input-6-37d4a987c989> in <module>()      2       3 ----
> >
> 4 points = get_special_points('fcc', bulk_au.cell)
> C:\Users\Protik\Miniconda3\envs\ptk.pmg\lib\site-
> packages\ase\dft\kpoints.py
> in get_special_points(lattice, cell, eps)    289         assert
> abc.ptp() < eps and abs(angles - pi / 2).max() < eps    290     elif
> lattice == 'fcc':--> 291         assert abc.ptp() < eps and
> abs(angles
> - pi / 3).max() < eps    292     elif lattice == 'bcc':    293
> angle = np.arccos(-1 / 3)
> AssertionError:
> 
> It seems the structure was created alright. But it cannot find the
> special points if the structure is cubic. Any help regarding this?
> 
> Thanks.
> 
>  --
> Protik Das,
> ECE Graduate Student,
> LATTE (http://latte.ece.ucr.edu),
> University of California, Riverside.
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