The s1 figure contains a CdSe quantum dot diagram/structure made from single unit cell of CdSe.
The s2 figure contains the powder diffraction simulation of CdSe quantum dot.
The powder diffraction simulation for a single unit cell of CdSe shows correct peaks.(s3 figure)
Here CdSe is taken as example.
The simulations are made in VESTA.
It looks like if you have imposed periodic boundary conditions on your nanocrystal.
Apology to all for my late response. I am a beginner to VESTA yet I directly started from learning building nanocrystal structure for YAMBO simulation. So after your suggestion, I started again with constructing simple slab structure examples, adding vaccum and removing periodic boundary conditions. Yet in these cases also I face the same issue with Powder Diffraction Simulation. Andreas Leineweber Saad Zahraw Sekhi Hadi Jabbar Alagealy
(1) img s1 is the Si 111 face slab with vaccum in c coordinate . (vasp file)
(2) img s2 is the XRD simulation result s1.
(3) img s3 is the Si 111 slab without vacuum and boundary conditions along a&b direction not destroyed.(vasp file)
(4) img s4 is the XRD simulation result of s3.
Is Vesta really suited to simulate the diffraction pattern of a finite crystal?
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