Crystal Structure:

CIF Source:
American Mineralogist 40 (1955) 555-559
Hawleyite, isometric cadmium sulphide, a new mineral
_database_code_amcsd 0000070

http://rruff.geo.arizona.edu/AMS/download.php?id=00160.cif&down=cif

Simulated Powder XRD using VESTA:

X-Ray Wavelength: 1.54059 Angstrom

Simulation 1: GGA

Pseudopotential Used:
Cd.pbe-spn-rrkjus_psl.1.0.0.UPF
S.pbe-nl-rrkjus_psl.1.0.0.UPF

PP Type: Ultrasoft
Exchange Correlation Functional: PBE-GGA
Non-linear core corrections are used.

Wavefunction Energy Cutoff: 68 Ry
Charge Density Energy Cutoff: 800 Ry
k – mesh: 8x8x8
Run Type: GGA-PBE

Total Energy vs Cutoff:

Cutoff(Ry)       Total Energy(Ry)

25                    -1421.90990425
30                    -1428.12625840
35                    -1430.67551770
40                    -1431.73404569
45                    -1432.18601875
48                    -1432.32316633
50                    -1432.38156848
55                    -1432.45929732
60                    -1432.48655543
65                    -1432.49318367
68                    -1432.49382666

Optimized Coordinates and Lattice Parameters:

CELL_PARAMETERS {angstrom}

5.924009      0.000000      0.000000
0.000000      5.924009      0.000000
0.000000      0.000000      5.924009

ATOMIC_POSITIONS {angstrom}

Cd       0.000000       0.000000       0.000000
Cd       0.000000       2.962005       2.962005
Cd       2.962005       0.000000       2.962005
Cd       2.962005       2.962005       0.000000
S       1.481002       1.481002       1.481002
S       1.481002       4.443007       4.443007
S       4.443007       1.481002       4.443007
S       4.443007       4.443007       1.481002

Bandstructure:

Band-gap: 1.05 eV

Density of States(DOS):

Input Files:

CdS (cubic) Input Files for Quantum Espresso

Acknowledgements:

I acknowledge the use of the following tools and packages in order to produce the above simulations.
Quantum Espresso(for DFT based simulations): http://www.quantum-espresso.org/
BURAI(for visualization and as a GUI for QE): http://nisihara.wixsite.com/burai
VESTA(for visualization and XRD simulations): http://jp-minerals.org/vesta/en/

References and Resources

https://arxiv.org/ftp/arxiv/papers/1011/1011.1311.pdf