| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Total k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Space group |
2.250000000000000e+02 |
2.250000000000000e+02 |
1.000000000000000e-15 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
4.800000000000000e+01 |
4.800000000000000e+01 |
1.000000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Total energy |
-9.742789450000000e+00 |
-9.742789450000000e+00 |
4.870000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-9.995171780000000e+00 |
-9.995171780000000e+00 |
5.000000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.551365400000000e-01 |
3.551365400000000e-01 |
1.780000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
1.252970000000000e-02 |
1.252990000000000e-02 |
6.260000000000000e-07 |
-2.000000000005470e-07 |
PASS |
| Exchange energy |
-3.745445270000000e+00 |
-3.745445430000000e+00 |
1.870000000000000e-07 |
1.600000003598723e-07 |
PASS |
| Correlation energy |
-6.969770000000000e-01 |
-6.969770100000000e-01 |
3.480000000000000e-07 |
1.000000005024759e-08 |
PASS |
| Kinetic energy |
3.093767120000000e+00 |
3.093767120000000e+00 |
1.550000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
1.588507780000000e+00 |
1.588507780000000e+00 |
7.940000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 1, n = 1 ] |
-2.338800000000000e-02 |
-2.338800000000000e-02 |
1.170000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 1, n = 2 ] |
-2.338800000000000e-02 |
-2.338800000000000e-02 |
1.170000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 1, n = 4 ] |
-2.338800000000000e-02 |
-2.338800000000000e-02 |
1.170000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 1, n = 5 ] |
2.103880000000000e-01 |
2.103880000000000e-01 |
1.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 1, n = 6 ] |
2.103880000000000e-01 |
2.103880000000000e-01 |
1.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 1, n = 7 ] |
2.103880000000000e-01 |
2.103880000000000e-01 |
1.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 1, n = 8 ] |
2.103880000000000e-01 |
2.103880000000000e-01 |
1.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 2, n = 1 ] |
-2.338800000000000e-02 |
-2.338800000000000e-02 |
1.170000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 2, n = 2 ] |
-2.338800000000000e-02 |
-2.338800000000000e-02 |
1.170000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 2, n = 3 ] |
-2.338800000000000e-02 |
-2.338800000000000e-02 |
1.170000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 2, n = 4 ] |
-2.338800000000000e-02 |
-2.338800000000000e-02 |
1.170000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 2, n = 5 ] |
2.103880000000000e-01 |
2.103880000000000e-01 |
1.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 2, n = 6 ] |
2.103880000000000e-01 |
2.103880000000000e-01 |
1.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 2, n = 7 ] |
2.103880000000000e-01 |
2.103880000000000e-01 |
1.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 2, n = 8 ] |
2.103880000000000e-01 |
2.103880000000000e-01 |
1.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 3, n = 1 ] |
1.649600000000000e-02 |
1.649700000000000e-02 |
8.250000000000001e-06 |
-1.000000000001000e-06 |
PASS |
| Eigenvalue [ k = 3, n = 2 ] |
1.649600000000000e-02 |
1.649700000000000e-02 |
8.250000000000001e-06 |
-1.000000000001000e-06 |
PASS |
| Eigenvalue [ k = 3, n = 3 ] |
1.649600000000000e-02 |
1.649700000000000e-02 |
8.250000000000001e-06 |
-1.000000000001000e-06 |
PASS |
| Eigenvalue [ k = 3, n = 4 ] |
1.649600000000000e-02 |
1.649700000000000e-02 |
8.250000000000001e-06 |
-1.000000000001000e-06 |
PASS |
| Eigenvalue [ k = 3, n = 5 ] |
9.567600000000000e-02 |
9.567600000000000e-02 |
4.780000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 3, n = 6 ] |
9.567600000000000e-02 |
9.567600000000000e-02 |
4.780000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 3, n = 7 ] |
9.567600000000000e-02 |
9.567600000000000e-02 |
4.780000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 3, n = 8 ] |
9.567600000000000e-02 |
9.567600000000000e-02 |
4.780000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 4, n = 1 ] |
1.649600000000000e-02 |
1.649700000000000e-02 |
8.250000000000001e-06 |
-1.000000000001000e-06 |
PASS |
| Eigenvalue [ k = 4, n = 2 ] |
1.649600000000000e-02 |
1.649700000000000e-02 |
8.250000000000001e-06 |
-1.000000000001000e-06 |
PASS |
| Eigenvalue [ k = 4, n = 3 ] |
1.649600000000000e-02 |
1.649700000000000e-02 |
8.250000000000001e-06 |
-1.000000000001000e-06 |
PASS |
| Eigenvalue [ k = 4, n = 4 ] |
1.649600000000000e-02 |
1.649700000000000e-02 |
8.250000000000001e-06 |
-1.000000000001000e-06 |
PASS |
| Eigenvalue [ k = 4, n = 5 ] |
9.567600000000000e-02 |
9.567600000000000e-02 |
4.780000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 4, n = 6 ] |
9.567600000000000e-02 |
9.567600000000000e-02 |
4.780000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 4, n = 7 ] |
9.567600000000000e-02 |
9.567600000000000e-02 |
4.780000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k = 4, n = 8 ] |
9.567600000000000e-02 |
9.567600000000000e-02 |
4.780000000000000e-05 |
0.000000000000000e+00 |
PASS |