Kinematic EBSD simulation from tetragonal phase

[DorianDepriester]

Dear developpers,
I try to simulate the Kikuchi pattern of the CIGS [1] phase (see InCuSe2.cif.txt). I have followed the corresponding tutorial and ended up with the following script:

from diffsims.crystallography import ReciprocalLatticeVector
import kikuchipy as kp
from orix.crystal_map import Phase


phase_CIGS = Phase.from_cif('InCuSe2.cif')
phase_CIGS.space_group=122 # Not in CIF file
print(phase_CIGS)
print(phase_CIGS.structure.lattice)

ref_CIGS = ReciprocalLatticeVector.from_min_dspacing(phase_CIGS, 2) # Large threshold

# Exclude non-allowed reflectors (not available for hexagonal or trigonal
# phases!)
ref_CIGS = ref_CIGS.unique(use_symmetry=True).symmetrise()

ref_CIGS.sanitise_phase()
ref_CIGS.phase.structure

ref_CIGS.calculate_structure_factor()
F_CIGS = abs(ref_CIGS.structure_factor)
ref_CIGS = ref_CIGS[F_CIGS > 0.05 * F_CIGS.max()]
ref_CIGS.print_table()

But if I try to reduce the interplanar spacing threshold (say, 0.5 like in the tutorial), the last command above fails, raising:
File "C:\ProgramData\Anaconda3\envs\Kikuchipy\lib\site-packages\diffsims\crystallography\reciprocal_lattice_vector.py", line 888, in print_table hkl_string_i = hkl_string[i].lstrip(" ") IndexError: list index out of range

Am I doing something wrong?
Rgds

[1] https://next-gen.materialsproject.org/materials/mp-22811

[hakonanes]

Hi @DorianDepriester. Sorry for the late reply.

This is strange, I cannot reproduce your error. After downloading the CIF file (not "CIF (Symmetrized)", just "CIF"), I get the following output:

<name: incuse2. space group: I-42d. point group: -42m. proper point group: 222. color: tab:blue>
Lattice(a=5.806, b=5.806, c=11.6581, alpha=90, beta=90, gamma=90)
 h k l      d     |F|_hkl   |F|^2   |F|^2_rel   Mult 
1  1 -2   3.357    15.5     239.3     100.0      4   
1  1  2   3.357    15.5     239.3     100.0      4   
0  0  4   2.915    14.3     204.6      85.5      2   
2  0  0   2.903    14.3     203.7      85.1      4   
1  0  1   5.197    13.2     173.3      72.4      8   
2  0  4   2.057    11.5     131.1      54.8      8   
2  2  0   2.053    11.4     130.8      54.6      4   
1  0  3   3.229    10.7     114.8      48.0      8   
2  1  1   2.534     9.3     86.4       36.1      8   
2  1 -1   2.534     9.3     86.4       36.1      8   
1  0  5   2.164     8.4     70.3       29.4      8   
2  1  3   2.159     8.4     70.1       29.3      8   
2  1 -3   2.159     8.4     70.1       29.3      8