Hi Xuanxuan,
This:
from cctbx import miller
import cctbx
from cctbx import crystal
ms = miller.build_set(
crystal_symmetry=crystal.symmetry(
space_group_symbol='Fd-3m',
unit_cell=(5.4307,5.4307,5.4307,90.00,90.0,90.00)),
anomalous_flag=False,
d_min=0.4)
for hkl in ms.indices():
print hkl
gives:
(0, 2, 2)
.
.
.
(1, 3, 3)
etc
2,2,0 is related by symmetry to 0,2,2
HTH-P
On 5 December 2017 at 01:01, 李选选
Dear cctbx developers,
I’m Xuanxuan, and I’m using cctbx to develop a crystallography-related algorithm. Recently, I found there is something wrong when I use miller package to generate miller indices for given space group and unit cell parameters. Maybe it’s my mistake, or it’s a bug.
Here are some details. I just use the following code to generate a list of miller indices for a Fd-3m crystal.
ms = miller.build_set( crystal_symmetry=crystal.symmetry( space_group_symbol='Fd-3m', unit_cell=(5.4307,5.4307,5.4307,90.00,90.0,90.00)), anomalous_flag=False, d_min=0.4)
And I found some reflections are missing, like 220, 311, which should exist according to the reflection conditions listed in this page http://img.chem.ucl.ac.uk/sgp/large/227az2.htm.
Looking forward to your response.
Thanks, Xuanxuan
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