parameter |
value |
lattice parameter |
bulk modulus |
atomization energy |
Integration of |
1 |
3.9289 |
- |
– 84.8 |
total energy |
2 |
3.9118 |
- |
– 103.9 |
(parameter 1) |
3 |
4.0003 |
77.75 |
– 82.9 |
4 |
4.0014 |
77.63 |
– 83.1 |
|
integration |
1 |
4.0001 |
78.01 |
– 82.8 |
of matrix elements |
2 |
4.0003 |
77.75 |
– 82.8 |
(parameter 2) |
3 |
4.0003 |
77.75 |
– 82.9 |
4 |
4.0003 |
77.75 |
– 82.9 |
|
Auxiliary basis set |
1 |
3.9753 |
82.52 |
– 78.5 |
(parameter 3) |
2 |
4.0003 |
77.75 |
– 82.9 |
3 |
4.0003 |
77.75 |
– 82.9 |
|
experiment |
4.05 |
76 |
– 77 |
|
Table 5
- Effect of computational parameters on calculated properties of aluminium