Analysis of Si#
Calculation Details#
- Total energy and forces acting on atoms for the diamond structure of Si.
- Energy difference between the diamond and wurtzite structures of Si.
Target Structure#
 Diamond Structure (a=5.43Å) |
 Wurtzite Structure (a=3.84Å, c=6.28Å) |
Calculation Conditions#
The same values were used for all parameters common to AOF-DFT and KS-DFT.
| Parameter | Value |
|---|---|
| Pseudo-atomic orbital | Si7.0.pao, s1p1d1 |
| Pseudopotential | Si_PBE19.vps |
| Functional model (AOF-DFT only) | Crystal26 |
| Energy cutoff | 150 Hartree |
| k-point density (KS-DFT only) | 3.5 point/Å-1 |
| Smearing width | 0.02 Hartree |
| Convergence threshold | 1.0×10-6 Hartree |
Calculation Results#
- The force acting on atoms is almost zero in all methods, It correctly predicts that the input structure is almost the most stable.
- Regarding the energy difference between diamond and wurtzite structures, Both the code and order are reproduced by AOF-DFT to reproduce the results of KS-DFT.
| AOF-DFT | KS-DFT | |
|---|---|---|
| The total energy of Diamond Si | -115.263 eV/atom | -111.243 eV/atom |
| Diamond Si atoms Maximum absolute value of the working force |
7.783×10-8 eV/Å | 7.117×10-8 eV/Å |
| Diamond Si and Wurtzite Si energy difference（Ehexa - Edia） | 0.070 eV/atom | 0.012 eV/atom |