[ase-users] Special points error for FCC structure

[Protik Das]

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)
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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