parameter |
value |
lattice parameter |
bulk modulus |
atomization energy |
integration of |
1 |
5.1732 |
- |
– 393.8 |
total energy |
2 |
5.2565 |
- |
– 247.4 |
(parameter 1) |
3 |
5.4085 |
101.45 |
– 245.5 |
4 |
5.4081 |
102.86 |
– 245.5 |
|
integration |
1 |
5.4083 |
101.48 |
– 245.5 |
of matrix elements |
2 |
5.4085 |
101.45 |
– 245.5 |
(parameter 2) |
3 |
5.4086 |
101.42 |
– 245.5 |
4 |
5.4086 |
101.43 |
– 245.5 |
|
auxiliary basis set |
1 |
5.4356 |
96.73 |
– 239.9 |
(parameter 3) |
2 |
5.4085 |
101.45 |
– 245.5 |
3 |
5.4088 |
102.06 |
– 246.0 |
|
experiment |
5.43 |
101 |
– 216 |
|
Table 4
- Effect of computational parameters on calculated properties of silicon