The following sections contain information of bulk pristine ZnS without any defect centers.
Kinetic energy (wavefunction) cutoff convergence test:
.. Kinetic energy (charge density) cutoff convergence test:
.. K-point grid density convergence test:
.. Smearing parameter convergence test:
.. Lattice parameter convergence test:
.. The spin-polarized local density of states (DOS) curves are shown. Note that the curve is plotted referencing the pristine ZnS Fermi level at zero. The pristine Fermi level (Valence Band Maximum) is at 5.5452 eV.
.. | Element | Converged values | Chemical potential (Ry/atom) |
||||
|---|---|---|---|---|---|---|
| ecutwfc (Ry) | ecutrho (Ry) | k-points grid | smearing type and broadening (Ry) |
lattice parameter (Å) |
||
| Zn | 70 | 280 | 14×14×7 | Marzari-Vanderbilt cold smearing, 0.0005 |
a = 2.667, c = 4.868 | -243.722726 |
| S | 55 | 220 | 10×6×4 | no smearing | S-S bond length = 1.93 | -66.2272321 |