Lammps compute XRD ：The output is not as expected

[shuang]

Here are my documents：
dimension 3
units metal
atom_style atomic
boundary p p p
timestep 0.001

read_data 5.data
replicate 10 10 10
pair_style none

compute 1 all xrd 1.541838 Cd Te 2Theta 20 90 c 0.01 0.01 0.01 LP 1 echo manual

fix 1 all ave/histo/weight 1 1 1 10 100 250 c_1[1] c_1[2] mode vector file 211Theta.xrd

run 0
In the case of a perfect CdTe single crystal, I tried a lot of output files in parametric cases, and none of the XRD plots were output in a single crystal style.
L=0

L=1

L=1 no manual c=1 1 1

I also tried the file given by Lammps’ official website, and he is also a perfect single crystal, and the output XRD is still not a single peak.

I would like to ask you how to get XRD images of single crystals.
Thanks!

[akohlmey]

@shuang

and the output XRD is still not a single peak.

Why should there be only one peak?

[shuang]

According to the relevant knowledge of X-ray diffraction that I have learned before, only the crystal surface parallel to the surface of the sample can participate in diffraction. If the diffraction peak becomes wider or there are more other small peaks due to experiments and other reasons, it is okay, but my three crystal directions are 001, 010, 100. In theory, the strongest peak should be the 100 crystal surface family, but the strongest peak I analyzed appears on the 111 crystal surface.